☆ 4.8 Review

Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics

CHEMICAL REVIEWS (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Article Chemistry, Physical

From enhanced diffusion to ultrafast ballistic motion of hybrid light–matter excitations

Mukundakumar Balasubrahmaniyam et al.

NATURE MATERIALS (2023)

添加到收藏夹

Article Optics

Experimental observation of Berry phases in optical Mobius-strip microcavities

Jiawei Wang et al.

Summary: The Mobius strip offers a platform for investigating the topological behavior of spinning particles, such as electrons, polaritons, and photons. Despite theoretical investigations, the optical Berry phase in a Mobius-strip cavity has not been experimentally observed until now. In this study, the researchers successfully observed the Berry phase generated in optical Mobius-strip microcavities by generating elliptical polarization of the resonating light.

NATURE PHOTONICS (2023)

添加到收藏夹

Review Chemistry, Multidisciplinary

Control, Modulation, and Analytical Descriptions of Vibrational Strong Coupling

Blake S. Simpkins et al.

Summary: In this paper, the design of optical cavities, transient and modulated responses, and theoretical models relevant to vibrational strong coupling (VSC) are reviewed. The most common choice for experiments involving vibrational polaritons is planar Fabry-Perot cavities, but other choices have unique advantages. The nonlinear response to laser excitation, modulation methods, and theoretical approaches are also discussed.

CHEMICAL REVIEWS (2023)

添加到收藏夹

Article Chemistry, Physical

Electronic Born-Oppenheimer approximation in nuclear-electronic orbital dynamics

Tao E. Li et al.

Summary: Within the NEO framework, the RT-NEO-TDDFT approach allows simulation of coupled electronic-nuclear dynamics. The BO approximation within this approach enables larger time steps and fixes the unphysical asymmetric Rabi splitting observed in previous simulations. Furthermore, it provides a foundation for various chemical and biological applications.

JOURNAL OF CHEMICAL PHYSICS (2023)

添加到收藏夹

Article Chemistry, Physical

Ab Initio Molecular Cavity Quantum Electrodynamics Simulations Using Machine Learning Models

Deping Hu et al.

Summary: We present a mixed quantum-classical simulation method for polariton dynamics in molecule-cavity hybrid systems, treating electronic-photonic degrees of freedom as the quantum subsystem and nuclear degrees of freedom as the classical subsystem. We use trajectory surface hopping approach to simulate non-adiabatic dynamics and accurate nuclear gradient expression derived from the Pauli-Fierz quantum electrodynamics Hamiltonian. Machine learning model with kernel ridge regression method is used to construct dipoles and their derivatives. Our results demonstrate the accuracy of the machine-learned dipoles and the effective tuning of the isomerization reaction by coupling to an optical cavity.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

添加到收藏夹

Article Chemistry, Physical

Vibropolaritonic Reaction Rates in the Collective Strong Coupling Regime: Pollak-Grabert-Ha?nggi Theory

Matthew Du et al.

Summary: This study explains the experimental evidence that shows vibrational polaritons formed from collective vibrational strong coupling in optical microcavities can modify ground-state reaction rates. The study proposes theoretical explanations based on cavity-induced frictions that go beyond transition state theory. However, previous works have not captured the ensemble effects present in experiments by considering only a single reacting molecule coupled to light. The relevant light-matter coupling should also be N times smaller than those used in previous works, where N is the ensemble size.

JOURNAL OF PHYSICAL CHEMISTRY C (2023)

添加到收藏夹

Article Chemistry, Physical

Investigating Molecular Exciton Polaritons Using Ab Initio Cavity Quantum Electrodynamics

Braden M. Weight et al.

Summary: Coupling molecules to the quantized radiation field inside an optical cavity creates new photon-matter hybrid states called polariton states. We investigate molecular polaritons using ab initio simulations by combining electronic structure theory with quantum electrodynamics (QED). This parametrized QED approach provides exact molecule-cavity interactions, limited by approximations made in the electronic structure. Our demonstrated accuracy and selected applications in light-harvesting and light-emitting materials suggest that this framework can be a powerful tool for simulating exciton polaritons in molecule-cavity hybrid systems.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

添加到收藏夹

Article Chemistry, Multidisciplinary

Microscopic Theory of Multimode Polariton Dispersion in Multilayered Materials

Arkajit Mandal et al.

Summary: We have developed a microscopic theory for the dispersion of multimode polaritons in materials coupled to cavity radiation modes. By starting from a microscopic light-matter Hamiltonian, we have devised a general strategy to obtain simple matrix models of polariton dispersion curves based on the structure and spatial location of multilayered 2D materials inside the optical cavity. Our theory establishes the connections between different models used in the literature and resolves an ambiguity in the experimental description of the polaritonic band structure. We have demonstrated the validity of our theoretical formalism by fabricating various geometries of multilayered perovskite materials coupled to cavities and showing agreement with experimental results.

NANO LETTERS (2023)

添加到收藏夹

Article Multidisciplinary Sciences

Modification of ground-state chemical reactivity via light-matter coherence in infrared cavities

Wonmi Ahn et al.

Summary: Reaction-rate modifications due to the strong coupling between molecular vibrations and the cavity vacuum have been investigated, but the mechanisms behind these observations are still unknown. This study extracted reaction-rate constants from evolving cavity transmission spectra, showing resonant suppression of the intracavity reaction rate for a specific alcoholysis reaction. By tuning the cavity modes to be resonant with the reactant and product vibrations, as well as cooperative modes, up to 80% suppression of the reaction rate was observed. An open quantum system model was used to interpret these results, suggesting the role of light-matter quantum coherences in modifying the vibrational distribution of reactants and highlighting the connection between chemistry and quantum science.

SCIENCE (2023)

添加到收藏夹

Article Multidisciplinary Sciences

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

Lachlan P. Lindoy et al.

Summary: Recent experiments have shown that placing molecular systems inside infrared cavities can modify their ground state chemical reactivity, but the underlying theoretical explanation remains unclear. In this study, the authors employ an exact quantum dynamics approach to investigate a model of cavity-modified chemical reactions and find that quantum mechanical treatment is crucial in obtaining accurate predictions of reactivity alterations. They observe sizable changes in the rate constant, which are associated with quantum mechanical state splittings and resonances, suggesting that quantum light-matter interactions play a key role in understanding this phenomenon.

NATURE COMMUNICATIONS (2023)

添加到收藏夹

Article Nanoscience & Nanotechnology

Toward Molecular Chiral Polaritons

Denis G. Baranov et al.

Summary: Coupling between light and material excitations generates a variety of optical phenomena. Polaritons, as eigenstates of a coupled system, exhibit properties of both photons and electrons, and offer new ways for controlling electronic transport and chemical kinetics. In chiral quantum emitters, which have nonzero electric and magnetic dipole moments, there is potential for novel effects in strong light-matter coupling. This emerging field at the intersection of nanophotonics, quantum optics, and chemistry is still in its early stages, but holds great promise for future research.

ACS PHOTONICS (2023)

添加到收藏夹

Article Chemistry, Physical

Theory for Cavity-Modified Ground-State Reactivities via Electron-Photon Interactions

Arkajit Mandal et al.

Summary: We present a simple and intuitive theory that explains how coupling a molecule to an optical cavity can modify ground-state chemical reactivity by exploiting intrinsic quantum behaviors of light-matter interactions. Using the polarized Fock states representation, we demonstrate that the ground-state potential can be changed through light-matter interactions due to the scaling of diabatic electronic couplings with the overlap of the polarized Fock states. Our theory predicts that the ground-state barrier height can be modified through light-matter interactions when the cavity frequency is in the electronic excitation range. This work provides a simple but powerful theoretical framework to understand how strong coupling between the molecule and the cavity can modify ground-state reactivities.

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

添加到收藏夹

Article Multidisciplinary Sciences

Ultrafast imaging of polariton propagation and interactions

Ding Xu et al.

Summary: Semiconductor excitations can form exciton-polaritons with light-like energy flow and matter-like interactions. By using nonlinear momentum-resolved optical approach, the authors directly image the exciton-polaritons in real space on femtosecond scales. It is found that exciton-phonon interactions result in a renormalization of exciton-polariton velocities, but ballistic transport can be maintained for half-exciton polaritons. Upon increasing the excitonic character, rapid decoherence leads to diffusive transport.

NATURE COMMUNICATIONS (2023)

添加到收藏夹

Article Physics, Multidisciplinary

Strong Coupling in Chiral Cavities: Nonperturbative Framework for Enantiomer Discrimination

Rosario R. Riso et al.

Summary: The development of efficient techniques to distinguish mirror images of chiral molecules is crucial in chemistry and physics. Enantiomers share similar molecular properties, except for the absorption of circularly polarized light. Purifying enantiomers is challenging and requires specialized equipment. Strong coupling between quantized fields and matter, such as in optical cavities, is a promising method to modify molecular processes noninvasively.

PHYSICAL REVIEW X (2023)

添加到收藏夹

Article Nanoscience & Nanotechnology

Hot carrier generation in a strongly coupled molecule-plasmonic nanoparticle system

Katarzyna Kluczyk-Korch et al.

Summary: In strongly coupled light matter systems, the electronic energy levels and local electromagnetic field modes are intricately linked. The hybridization of these states creates new relaxation pathways, which are particularly important for plasmon decay into hot carriers. By using first principles calculations, we investigate the impact of the coupling strength between a plasmonic resonator and a molecule on hot carrier generation. Our atomistic approach enables the capture of changes in the electronic structure of the system. We find that hot carriers preferentially occur at excitation frequencies matching the new polaritonic resonances, and their energy distribution deviates significantly from that of the non-interacting system. This suggests the existence of new plasmon decay paths due to the appearance of hybridized nanoparticle-molecule states. We also observe direct electron transfer between the plasmonic nanoparticle and the molecule. Therefore, we can conclude that strong interaction between plasmonic nanostructures and molecules allows for manipulation of the energy distribution of generated hot carriers and opens up possibilities for charge transfer in the system.

NANOPHOTONICS (2023)

添加到收藏夹

Article Optics

Gauge-invariant theory of truncated quantum light-matter interactions in arbitrary media

Chris Gustin et al.

Summary: The loss of gauge invariance in light-matter interaction models due to material and photonic space truncation presents challenges to conventional quantum optical models. To address this, a rigorous model of field quantization within structured photonic environments is necessary. In this study, the macroscopic QED framework is used to quantize fields in an arbitrary material system, while respecting the gauge principle. By imposing a gauge-fixing constraint, a large range of gauges is obtained, including commonly used Coulomb and multipolar gauges. The results allow for the derivation of nonrelativistic models of ultrastrong light-matter interactions in structured photonic environments without gauge ambiguity.

PHYSICAL REVIEW A (2023)

添加到收藏夹

Review Chemistry, Physical

Molecular Polaritonics: Chemical Dynamics Under Strong Light-Matter Coupling

Tao E. Li et al.

Summary: This article reviews the current status of strong light-matter coupling, including an introduction to molecular polaritonics and collective response aspects of light-matter interactions, an overview of key experimental observations, and our current theoretical understanding of the effect of strong light-matter coupling on chemical dynamics. Additionally, it outlines potential applications in energy conversion processes and identifies pending technical issues in theoretical approaches.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2022)

添加到收藏夹

Review Chemistry, Physical

Vibration-Cavity Polariton Chemistry and Dynamics

Adam D. Dunkelberger et al.

Summary: Molecular polaritons result from the coupling between light and matter, exhibiting unique optical properties and the ability to modify chemical and physical processes, including chemical reactivity and spectroscopy. Insights provided in this field may offer potential for systematically manipulating molecular polaritons in photonic and chemical applications.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Physical

Equation-of-motion cavity quantum electrodynamics coupled-cluster theory for electron attachment

Marcus D. Liebenthal et al.

Summary: The electron attachment variant of equation-of-motion coupled-cluster theory is generalized to the case of strong light-matter coupling within the framework of cavity quantum electrodynamics. The resulting EOM-EA-QED-CC formalism provides an ab initio, correlated, and non-perturbative description of cavity-induced effects in many-electron systems. Importantly, this work demonstrates that QED generalizations of EOM-CC theory are useful frameworks for exploring particle-non-conserving sectors of Fock space, establishing a path forward for the simultaneous description of both strong electron-electron and electron-photon correlation effects.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Theory of vibrational polariton chemistry in the collective coupling regime

Arkajit Mandal et al.

Summary: We theoretically demonstrate that the chemical reaction rate constant can be significantly suppressed by coupling molecular vibrations with an optical cavity, exhibiting both the collective coupling effect and the cavity frequency modification of the rate constant. When a reaction coordinate is strongly coupled to the solvent molecules, the reaction rate constant is reduced due to the dynamical caging effect. Moreover, we demonstrate that collectively coupling the solvent to the cavity can further enhance this dynamical caging effect, leading to additional suppression of the chemical kinetics.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

A partially linearized spin-mapping approach for simulating nonlinear optical spectra

Jonathan R. Mannouch et al.

Summary: We present a partially linearized method based on spin-mapping for computing both linear and nonlinear optical spectra. The method can be applied to large condensed-phase systems undergoing photosynthetic light-harvesting processes and exhibits superior accuracy in computing population dynamics. We also demonstrate its suitability for calculating quantum coherences generated by interaction with light.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping

Yinan Shu et al.

Summary: Direct dynamics by mixed quantum-classical nonadiabatic methods is crucial for understanding processes with multiple electronic states. However, the computational bottleneck lies in the electronic structure theory. In this study, we propose new algorithms that only require adiabatic potential energies and their gradients, resulting in improved computation time and accuracy compared to previous methods. This reduction in computational cost allows for longer nonadiabatic trajectories and extends the dynamics capability to new electronic structure methods.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Article Chemistry, Physical

Exact-Factorization-Based Surface Hopping for Multistate Dynamics

Patricia Vindel-Zandbergen et al.

Summary: A recently derived surface-hopping algorithm called SHXF has shown excellent performance in capturing nonadiabatic dynamics, especially when multiple occupied states are involved. By studying the vibronic coupling model of the uracil cation, the crucial role of the additional term introduced in SHXF is demonstrated, revealing that traditional surface-hopping methods fail to accurately predict dynamics through a three-state intersection.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Physics, Multidisciplinary

Ultrafast modulation of vibrational polaritons for controlling the quantum field statistics at mid-infrared frequencies

Johan F. Triana et al.

Summary: This study demonstrates the reversible manipulation of the photocount and quadrature field statistics of a confined mid-infrared cavity field by coupling molecular vibrations with the cavity vacuum. By modulating the cavity resonance frequency using femtosecond UV pulses, the statistics of the cavity field can be controlled on sub-picosecond timescales. The proposed design principles for generating mid-infrared quantum light and suggestions for experimental implementations pave the way for the development of molecule-based mid-infrared quantum optical devices at room temperature.

NEW JOURNAL OF PHYSICS (2022)

添加到收藏夹

Article Optics

Resolving ambiguities of the mode truncation in cavity quantum electrodynamics

Michael A. D. Taylor et al.

Summary: This work provides a fundamental theoretical framework for few-mode cavity quantum electrodynamics by resolving the gauge ambiguities between the Coulomb gauge and the dipole gauge Hamiltonians under the photonic mode truncation. The study proposes a general framework to resolve ambiguities for arbitrary truncation in a given gauge, and derives gauge-invariant expressions for both the Coulomb and dipole gauge Hamiltonians specifically in the case of mode truncation. Analytical and numerical results of atomic and molecular model systems coupled to the cavity are presented to demonstrate the validity of the theory.

OPTICS LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

Dynamic signatures of electronically nonadiabatic coupling in sodium hydride: a rigorous test for the symmetric quasi-classical model applied to realistic, ab initio electronic states in the adiabatic representation

Justin J. Talbot et al.

Summary: This study presents computational predictions of population transfer in sodium hydride (NaH) through avoided crossings in nonadiabatic molecular dynamics. The results show that population transfer occurs between 15 and 30 fs when strongly nonadiabatic coupling is present. The quasi-classical and Ehrenfest models perform remarkably well against the quantum dynamics benchmark.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Polariton ring currents and circular dichroism of Mg-porphyrin in a chiral cavity

Shichao Sun et al.

Summary: Placing Mg-porphyrin molecules in a chiral optical cavity breaks time reversal symmetry, generating polariton ring currents with circular dichroism signals. The degeneracy of electronic states in the molecule is lifted by chiral polaritons, resulting in a signal one order of magnitude stronger than that induced by circularly polarized light. Enantiomer-selective photochemical processes in chiral optical cavities represent an intriguing future possibility.

CHEMICAL SCIENCE (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity

William Dawson et al.

Summary: In the past decade, advancements in computational technology have allowed for larger system sizes to be simulated using density functional theory. This has enabled computational physicists and chemists to collaborate with experimentalists and consider portions of systems as building blocks for analysis. It has also highlighted the need to bridge knowledge gaps in order to simulate increasingly realistic systems.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

添加到收藏夹

Article Chemistry, Physical

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

Junjie Yang et al.

Summary: In this paper, we report the derivation and implementation of the analytic energy gradient for polaritonic states of a single photochrome within the cavity quantum-electrodynamical time-dependent density functional theory (cQED-TDDFT) models, and its applicability in various scenarios.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Non-Hermitian cavity quantum electrodynamics-configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians

Jonathan McTague et al.

Summary: This study combines ab initio molecular electronic Hamiltonians with a cavity quantum electrodynamics model to investigate the ground- and excited-states of polaritonic systems. A non-Hermitian configuration interaction singles theory is developed for the mean-field ground- and excited-states of molecular systems strongly interacting with a photonic mode, and these methods are applied to understand the phenomenology of paradigmatic polaritonic systems. The open-source implementation of these methods using the Psi4Numpy framework is also provided.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity

Dominik Sidler et al.

Summary: This article provides a brief introduction to the theoretical complexity of polaritonic chemistry and emphasizes the importance of ab initio methods. It proposes novel ideas and research avenues regarding quantum collectivity and resonance phenomena in reaction rates under vibrational strong coupling. A computationally efficient Langevin framework based on quantum electrodynamical density-functional theory is also suggested, revealing cavity-induced non-equilibrium nuclear dynamics. Overall, the latest ab initio results suggest a paradigmatic shift in the understanding of ground-state chemical reactions under vibrational strong coupling.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Cavity-altered thermal isomerization rates and dynamical resonant localization in vibro-polaritonic chemistry

Eric W. Fischer et al.

Summary: The present work investigates the impact of strong coupling of an optical cavity mode to molecular vibrations on reaction rates. The study reveals two quantum effects and finds statistical variations of potential parameters to affect reaction rates. Additionally, the research identifies resonance behavior and dynamical localization as factors influencing reaction probability.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Independent trajectory mixed quantum-classical approaches based on the exact factorization

Jong-Kwon Ha et al.

Summary: This study explores mixed quantum-classical dynamics based on the exact factorization to describe quantum coherences, utilizing the electron-nuclear correlation term and modified approaches for reliable decoherence.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Semiclassical Real-Time Nuclear-Electronic Orbital Dynamics for Molecular Polaritons: Unified Theory of Electronic and Vibrational Strong Couplings

Tao E. Li et al.

Summary: A semiclassical approach is developed in this paper to describe molecular polaritons by considering the real-time dynamics of classical cavity modes and a quantum molecular subsystem. The approach provides a unified description of electronic and vibrational strong couplings, while including nuclear quantum effects.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Article Chemistry, Physical

An Accurate Linearized Semiclassical Approach for Calculating Cavity-Modified Charge Transfer Rate Constants

Maximilian A. C. Saller et al.

Summary: This study demonstrates that combining the linearized semiclasscial approximation with Fermi's golden rule rate theory can provide a general and efficient computational framework to accurately capture the cavity-induced rate enhancement of charge transfer reactions in a molecular system placed inside a microcavity.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

Suppression and Enhancement of Thermal Chemical Rates in a Cavity

Jing Sun et al.

Summary: This letter investigates the observed modification of thermal chemical rates in Fabry-Perot cavities and explains the mechanism behind the reduction in transmission coefficient and rate due to friction caused by cavity-reactor coupling. The authors evaluate the transmission coefficient and identify conditions for rate acceleration using an ab initio potential energy surface for the cis-trans isomerization of HONO.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

Cavity-Modified Unimolecular Dissociation Reactions viaIntramolecular Vibrational Energy Redistribution

Derek S. Wang et al.

Summary: This study explores the influence of an optical cavity on intramolecular vibrational energy redistribution and demonstrates that optical cavity resonance coupling can alter the rates of unimolecular dissociation reactions.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

Quantum Simulations of Vibrational Strong Coupling via Path Integrals

Tao E. Li et al.

Summary: This study presents a quantum simulation of vibrational strong coupling in the collective regime using thermostated ring-polymer molecular dynamics. The simulation shows that including nuclear and photonic quantum effects does not change the Rabi splitting but broadens polaritonic line widths. Additionally, both quantum and classical simulations predict that the static dielectric constant of liquid water remains largely unchanged inside vs outside the cavity under thermal equilibrium. However, this disagrees with a recent experiment, suggesting potential limitations of the approach or unexplored experimental factors.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Cavity-Modulated Proton Transfer Reactions

Fabijian Pavosevic et al.

Summary: This study investigates the possibility of modulating the rate of proton transfer reactions by exploiting the light-matter coupling. The researchers found that by adjusting the polarization direction of the optical cavity, the energy barrier of the proton transfer reaction can be increased or decreased.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2022)

添加到收藏夹

Article Physics, Multidisciplinary

Shortcut to Self-Consistent Light-Matter Interaction and Realistic Spectra from First Principles

Christian Schafer et al.

Summary: The article discusses a simple approach to embedding an electromagnetic environment into electronic structure methods, providing access to various phenomena such as radiative emission and Lamb shifts. The method is seamlessly integrated into time-dependent density-functional theory with virtually no additional cost, offering a convenient shortcut to light-matter interactions.

PHYSICAL REVIEW LETTERS (2022)

添加到收藏夹

Article Multidisciplinary Sciences

Molecular orbital theory in cavity QED environments

Rosario R. Riso et al.

Summary: The authors introduce a fully consistent ab-initio method of molecular orbital theory applicable to material systems in quantum electrodynamics environments. The method can be used to predict and explain modifications of molecular properties due to cavity induced effects.

NATURE COMMUNICATIONS (2022)

添加到收藏夹

Article Nanoscience & Nanotechnology

Theoretical Challenges in Polaritonic Chemistry

Jacopo Fregoni et al.

Summary: Polaritonic chemistry exploits strong light-matter coupling between molecules and confined electromagnetic field modes to enable new chemical reactivities. Different scales of optical cavities and plasmonic subwavelength nanocavities determine the collective effects and strong coupling of light-matter interaction. A multiscale theoretical toolbox is necessary to study the rich phenomenology of polaritonic chemistry. Each component of the system needs to be treated in detail for reliable results.

ACS PHOTONICS (2022)

添加到收藏夹

Article Nanoscience & Nanotechnology

A Theoretical Perspective on Molecular Polaritonics

Monica Sanchez-Barquilla et al.

Summary: The article discusses the theoretical research on the strong coupling between organic molecules and light modes over the past decade, describing the difficulty and complexity in predicting polaritonic phenomena in this light-matter interaction, and highlighting the challenges in modeling such interactions.

ACS PHOTONICS (2022)

添加到收藏夹

Article Nanoscience & Nanotechnology

Ultrastrong Coupling of a Single Molecule to a Plasmonic Nanocavity: A First-Principles Study

Mikael Kuisma et al.

Summary: Ultrastrong coupling refers to a unique mode of interaction between light and matter, where the coupling strength is comparable to the resonance energy of the cavity or emitter. Traditional approximations to quantum optical Hamiltonians fail in the ultrastrong coupling regime, as the ground state of the coupled system obtains photonic characteristics, resulting in changes in ground-state energy. Using time-dependent density functional theory calculations, we demonstrate that a single organic molecule can achieve ultrastrong coupling with a plasmonic dimer comprising of a few hundred atoms. The ultrastrong coupling leads to significant modifications in ground-state energy, accounting for a considerable portion of the total interaction energy.

ACS PHOTONICS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Tuning the Coherent Propagation of Organic Exciton-Polaritons through Dark State Delocalization

Raj Pandya et al.

Summary: This study directly observes the motion of coherent polaritons in microcavities of varying quality factor using femtosecond transient absorption microscopy. The results show that the velocity of polaritons is proportional to the quality factor of the microcavity, suggesting a link between dark and polariton states.

ADVANCED SCIENCE (2022)

添加到收藏夹

Article Physics, Multidisciplinary

Quantum Floquet engineering with an exactly solvable tight-binding chain in a cavity

Christian J. Eckhardt et al.

Summary: Recent experimental advances have allowed the manipulation of quantum matter using the quantum nature of light. However, there is a lack of exactly solvable models in the solid-state quantum materials context. In this study, a solvable model coupling a tight-binding chain to a single cavity mode is presented, and important properties of the system are revealed.

COMMUNICATIONS PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Chemical reactivity under collective vibrational strong coupling

Derek S. S. Wang et al.

Summary: Recent experiments have shown the potential to alter and steer chemical reactions in optical cavities, but the theoretical understanding remains limited. This paper focuses on the unimolecular dissociation reactions of multiple molecules interacting with an infrared cavity mode. The study reveals that increasing the number of aligned molecules can slow down the reaction rate if the cavity mode is resonant with a vibrational mode of the molecules. A scaling relation is also discovered to estimate the onset of reaction rate modification by collective vibrational strong coupling.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Dissociation dynamics of a diatomic molecule in an optical cavity

Subhadip Mondal et al.

Summary: This study investigates the dissociation dynamics of a diatomic molecule as a Morse oscillator coupled to an optical cavity. It reveals a marked suppression of dissociation probability when the cavity frequencies are significantly lower than the fundamental transition frequency of the molecule. This suppression effect can be attributed to the nonlinearity of the dipole function, and it can be understood entirely in terms of the structures in the classical phase space of the model system.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Enhanced Diastereocontrol via Strong Light-Matter Interactions in an Optical Cavity

Nam Vu et al.

Summary: This study finds that the enantiomeric excess of chiral molecules can be altered using cavity quantum electrodynamics. By controlling the relative orientation of the molecules in the cavity, the preference for certain enantiomers can be enhanced or inverted without changing the chirality of the directing group.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

添加到收藏夹

Review Chemistry, Multidisciplinary

Light-Matter Interactions in Hybrid Material Metasurfaces

Jun Guan et al.

Summary: This review discusses the integration of plasmonic and dielectric metasurfaces with emissive or stimuli-responsive materials, enabling control of light-matter interactions at the nanoscale. Metasurfaces offer the ability to manipulate electromagnetic waves at the subwavelength level, while the combination with nanoscale emitters allows for enhanced photoluminescence, nanoscale lasing, controlled quantum emission, and formation of exciton-polaritons. Additionally, the use of functional materials that respond to external stimuli enables the engineering of tunable nanophotonic devices. Emerging metasurface designs, such as surface-functionalized, chemically tunable, and multilayer hybrid metasurfaces, hold promise for various applications including photocatalysis, sensing, displays, and quantum information.

CHEMICAL REVIEWS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Autotuning of Vibrational Strong Coupling for Site-Selective Reactions

Kenji Hirai et al.

Summary: Site-selective chemistry provides new approaches for synthesizing important molecules, and vibrational strong coupling (VSC) can modify the chemical reactivity at specific sites. In this study, actuatable FP cavities were developed to automatically adjust cavity mode energy and maintain maximized VSC during a reaction, resulting in improved site-selective reactivity.

CHEMISTRY-A EUROPEAN JOURNAL (2022)

添加到收藏夹

Article Multidisciplinary Sciences

Energy cascades in donor-acceptor exciton-polaritons observed by ultrafast two-dimensional white-light spectroscopy

Minjung Son et al.

Summary: This study investigates the photophysical mechanism of polariton-assisted long-range energy transfer in carbon nanotubes using two-dimensional white-light spectroscopy and quantum calculations. The results reveal that energy cascades down a manifold of new electronic states created by intermolecular coupling and the two distinct bandgaps of the donor and acceptor, leading to long-range energy transfer. The findings expand the understanding of energy transfer dynamics in exciton-polariton systems and highlight the beneficial role of moderately-coupled cavities in long-range energy transfer.

NATURE COMMUNICATIONS (2022)

添加到收藏夹

Article Multidisciplinary Sciences

Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity

Christian Schaefer et al.

Summary: The study reveals the microscopic mechanism behind the reduced reaction rate observed in cavity-induced resonant vibrational strong light-matter coupling using quantum-electrodynamical density-functional theory. The cavity mode acts as a mediator between different vibrational modes, redistributing vibrational energy and ultimately inhibiting the reaction.

NATURE COMMUNICATIONS (2022)

添加到收藏夹

Review Chemistry, Physical

Orbital-free methods for plasmonics: Linear response

Fabio Della Sala

Summary: Plasmonic systems, such as metal nanoparticles, have wide applications but classical electrodynamics models are not suitable when characteristic sizes are small. Methods based on the Time-Dependent Density Functional Theory (TD-DFT) are used to describe quantum effects, but they are computationally prohibitive for large plasmonic systems. Orbital-free (OF) methods can scale linearly with system size and accurately describe collective excitations in plasmonic systems without system-tuned parameters.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

On the characteristic features of ionization in QED environments

Rosario R. Riso et al.

Summary: This study suggests that there is still an interaction between free electrons and vacuum fields inside an optical cavity, and there is also an interaction between quantized fields and ionized molecules. The study further presents a theoretical framework to explain the field-induced correlation and demonstrates the significant impact of this interaction on the ionization potential of organic molecules.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Physics, Atomic, Molecular & Chemical

Incorporating Lindblad decay dynamics into mixed quantum-classical simulations

Eric R. Koessler et al.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Nuclear gradient expressions for molecular cavity quantum electrodynamics simulations using mixed quantum-classical methods

Wanghuai Zhou et al.

Summary: In this study, a rigorous nuclear gradient was derived for a molecule-cavity hybrid system using the quantum electrodynamics Hamiltonian. This development has significant implications for the field of polariton quantum dynamics and enables non-adiabatic simulations.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Frequency-Dependent Sternheimer Linear-Response Formalism for Strongly Coupled Light-Matter Systems

Davis M. Welakuh et al.

Summary: Recent progress in quantum-optical experiments enables the modification and control of chemical and physical properties of atoms, molecules, and solids by strongly coupling to the quantized field. This study extends the Sternheimer approach to efficiently compute excited-state properties of strongly coupled light-matter systems within the framework of quantum electrodynamical density-functional theory. The method captures the features of strong light-matter coupling and provides an alternative approach for computing excited-state properties of large molecular systems interacting with the quantized electromagnetic field.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

添加到收藏夹

Article Chemistry, Physical

Resonant Cavity Modification of Ground-State Chemical Kinetics

Lachlan P. Lindoy et al.

Summary: This study develops an analytical rate theory for cavity-modified chemical kinetics based on the Pollak-Grabert-Hanggi theory, and investigates the changes in chemical kinetics under different solvent friction values. The results show that chemical kinetics is enhanced when solvent friction is weak and suppressed when solvent friction is strong. Furthermore, the changes in photon frequency have a greater impact on the rate in the weak friction limit.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

Polaritonic Chemistry from First Principles via Embedding Radiation Reaction

Christian Schafer

Summary: This study demonstrates an embedding approach that captures the collective nature of molecular interactions while retaining the individual representation of single molecules, which is ideal for polaritonic chemistry. The accuracy of the embedded radiation-reaction model is validated in the context of time-dependent density-functional theory. Furthermore, the study illustrates that the influence of collective strong coupling on chemical reactions depends nontrivially on the number of emitters.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Chemistry, Physical

Identifying Vibrations that Control Non-adiabatic Relaxation of Polaritons in Strongly Coupled Molecule-Cavity Systems

Ruth H. Tichauer et al.

Summary: This study uses multiscale molecular dynamics simulations to investigate the relaxation process of polaritons in tetracene molecules strongly coupled to confined light modes. The results indicate that the relaxation involves vibrationally assisted scattering (VAS) and radiative pumping (RP), both driven by the same molecular vibrations through nonadiabatic coupling between dark states and polaritonic states.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Physics, Multidisciplinary

Competition between collective and individual conical intersection dynamics in an optical cavity

Andras Csehi et al.

Summary: The competition between intramolecular and collective light-induced nonadiabatic phenomena is studied. It is found that the presence of a seam of light-induced conical intersections facilitates the participation of dark states, resulting in a cooperative effect.

NEW JOURNAL OF PHYSICS (2022)

添加到收藏夹

Article Physics, Multidisciplinary

Controlling topological phases of matter with quantum light

Olesia Dmytruk et al.

Summary: The authors theoretically investigate the interplay between topological phases of matter and quantum light, finding that quantum light can affect the topological properties of the system. They also compute the polariton spectrum of the coupled system to probe the phase transition.

COMMUNICATIONS PHYSICS (2022)

添加到收藏夹

Article Nanoscience & Nanotechnology

Controlling Exciton Propagation in Organic Crystals through Strong Coupling to Plasmonic Nanoparticle Arrays

Anton Matthijs Berghuis et al.

Summary: In this study, the limitations of incoherent exciton transport in organic materials were overcome by strongly coupling localized singlet excitations with confined light modes. The resulting exciton-polaritons exhibited significantly longer propagation lengths compared to singlet exciton diffusion. The anisotropy of exciton flow in organic crystals was also found to be modulated by the dipole moment of the exciton transition. These findings are important for the development of high-performance organic devices with lower recombination losses.

ACS PHOTONICS (2022)

添加到收藏夹

Article Chemistry, Physical

Quasi-diabatic propagation scheme for simulating polariton chemistry

Deping Hu et al.

Summary: This paper generalizes the quasi-diabatic propagation scheme for simulating non-adiabatic polariton dynamics in molecule-cavity hybrid systems. It uses various non-adiabatic mapping approaches as diabatic dynamics methods and achieves more accurate results compared to other methods.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Polariton enhanced free charge carrier generation in donor-acceptor cavity systems by a second-hybridization mechanism

Weijun Wu et al.

Summary: This study theoretically investigates the quantum dynamics of a donor-acceptor cavity system and finds that polaritons have the potential to enhance free charge carrier generation on an ultrafast timescale, but are suppressed by internal conversion and cavity loss on a longer timescale.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Chemical Reactions in Imperfect Cavities: Enhancement, Suppression, and Resonance

John P. Philbin et al.

Summary: The use of optical cavities to control chemical reactions has attracted great interest recenty. This study investigates the effect of imperfect cavities on reaction rates, demonstrating that weak solvent and cavity friction can enhance reaction rates while high friction can suppress reactions. In addition, the broadening of the cavity spectral density increases the sharpness of the resonance effect.

JOURNAL OF PHYSICAL CHEMISTRY C (2022)

添加到收藏夹

Article Chemistry, Physical

Strong Coupling in Infrared Plasmonic Cavities

Monosij Mondal et al.

Summary: Controlling molecular spectroscopy and chemical behavior in a cavity environment is a hot topic. Plasmonic cavities can have strong radiation-matter coupling, even at the level of single molecules. This study presents a method for estimating the radiation-matter coupling and applies it to the calculation of infrared cavities.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

添加到收藏夹

Article Physics, Multidisciplinary

Simple Exchange-Correlation Energy Functionals for Strongly Coupled Light-Matter Systems Based on the Fluctuation-Dissipation Theorem

Johannes Flick

Summary: Recent experimental advances in strongly coupled light-matter systems have led to the development of general ab initio methods for describing interacting light-matter systems from first principles. This Letter introduces a new gradient-based density functional for quantum-electrodynamical density-functional theory (QEDFT), derived from the adiabatic-connection fluctuation-dissipation theorem. The approximation is benchmarked on small systems in optical cavities and demonstrates relatively low computational costs for larger systems, effectively combining quantum optics with large-scale electronic structure theory.

PHYSICAL REVIEW LETTERS (2022)

添加到收藏夹

Review Physics, Multidisciplinary

Implications of gauge freedom for nonrelativistic quantum electrodynamics

Adam Stokes et al.

Summary: The article reviews the concept of gauge freedom in quantum electrodynamics (QED) and emphasizes the importance of defining QED subsystems relative to a choice of gauge. It is noted that all physical predictions are gauge invariant, but the properties of different physical subsystems may naturally differ. The article also discusses the impact of gauge choice on the balance between localization and electromagnetic dressing of material systems.

REVIEWS OF MODERN PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Suppressing non-radiative decay of photochromic organic molecular systems in the strong coupling regime

Rafael C. Couto et al.

Summary: The paper focuses on utilizing strong light-matter coupling in optical nano-cavities to suppress non-radiative decay in molecular systems, aiming to enhance the efficiency of organic solar cells. By considering the meso-tert-butyl-BODIPY molecule within a cavity, significant changes in the potential energy surfaces are observed, leading to the suppression of excited state decay. Through fine-tuning the cavity field strength and resonance frequency, control over nuclear dynamics in the excited state can be achieved, potentially improving population transfer efficiency or suppressing it altogether.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Spin-Mapping Methods for Simulating Ultrafast Nonadiabatic Dynamics

Johan E. Runeson et al.

Summary: The article discusses a new trajectory-based approach for describing nonadiabatic dynamics with higher accuracy than previous methods but similar computational effort. This method uses a phase-space representation to deal with electronic states for discrete-level systems, analogous to spin in the two-level case.

CHIMIA (2022)

添加到收藏夹

Article Chemistry, Multidisciplinary

Not dark yet for strong light-matter coupling to accelerate singlet fission dynamics

Claudia Climent et al.

Summary: In this work, it is shown that singlet fission dynamics can be accelerated under strong light-matter coupling. State mixing speeds up the dynamics when the lower polariton is close in energy to the multiexcitonic state. This effect is more pronounced in non-conventional singlet fission materials.

CELL REPORTS PHYSICAL SCIENCE (2022)

添加到收藏夹

Article Materials Science, Multidisciplinary

Unusual dynamical properties of disordered polaritons in microcavities

Georg Engelhardt et al.

Summary: In this paper, the Green's function solution to the Fano-Anderson model is developed to study the effects of energetic disorder on the spectral and dynamical properties in microcavities. The research reveals the significant impact of dark states on the local density of states and their crucial role in optimizing spectroscopic and transport properties in disordered ensembles in cavities.

PHYSICAL REVIEW B (2022)

添加到收藏夹

Article Nanoscience & Nanotechnology

Macroscopic QED for quantum nanophotonics: emitter-centered modes as a minimal basis for multiemitter problems

Johannes Feist et al.

Summary: The article provides an overview of the framework of macroscopic quantum electrodynamics from a quantum nanophotonics perspective, focusing on key aspects such as the light-matter interaction Hamiltonian, external pumping, and field quantization in multiemitter configurations.

NANOPHOTONICS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Modifying Woodward-Hoffmann Stereoselectivity Under Vibrational Strong Coupling

Abhijit Sau et al.

Summary: Vibrational strong coupling (VSC) has been shown to influence the rate and chemoselectivity of chemical reactions, with observations suggesting that symmetry considerations can be used to control chemical selectivity under VSC. In the case of pericyclic reactions, VSC affects the stereoselectivity of reactions, with changes in rate and thermodynamics depending on the coupled vibrational mode. These results confirm the key role of symmetry in chemistry under VSC.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Polariton Chemistry in Cavity Vacuum Fields

Kenji Hirai et al.

Summary: This review highlights recent advances in cavity strong coupling, including exciton strong coupling and vibrational strong coupling, from a chemistry-based viewpoint. It discusses how molecular systems are altered under strong coupling, leading to intriguing phenomena such as improvements in energy/exciton transfer and modulation of chemical reactions.

CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Molecular photodissociation enabled by ultrafast plasmon decay

Jose Torres-Sanchez et al.

Summary: The proposed strategy enables photodissociation of a normally photostable molecule through coupling to a nanoparticle plasmon, opening an ultrafast decay channel for the molecule. The concept is demonstrated using numerical simulations of the Lindblad master equation for the hydrogen molecule in the vicinity of an aluminum nanoparticle to explore the photodissociation efficiency as a function of various system parameters.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Controlling the Photostability of Pyrrole with Optical Nanocavities

Mahesh Gudem et al.

Summary: Strong light-matter coupling in optical cavities can significantly alter the photochemistry of molecules with intrinsic conical intersections, creating new reaction pathways. The resonance frequency plays a crucial role in cavity effects, while vibrational cavity couplings and dipole-self interaction terms are important in describing the modified non-adiabatic dynamics.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

添加到收藏夹

Article Chemistry, Physical

Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties

Dominik Sidler et al.

Summary: Collective coupling in polaritonic chemistry leads to locally scaled modifications of chemical properties, affecting and altering the properties at the location of impurities. The simulations unify theoretical predictions from quantum optical models and the single molecule quantum chemical perspective, revealing the local hybridization of light and matter. Additionally, it is suggested that ab initio methods for strong light-matter coupling can access these local polaritonic effects and enhance the understanding of photon-modified chemistry.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Exciton Spatial Dynamics and Self-Trapping in Carbon Nanocages

Beatriz Rodriguez-Hernandez et al.

Summary: Three-dimensional cage-shaped molecules formed from chainlike structures show potential as unique optoelectronic materials and host compounds. Their optical, structural, and dynamical features can be tuned by changes in shape and size, with internal conversion processes involving intramolecular energy transfer and exciton self-trapping phenomena. The dependence of these dynamical features on the size of nanocages can be utilized to adjust their host-guest chemical properties for applications in organic electronics and catenane-like systems.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Optics

Ultrastrong plasmon-phonon coupling via epsilon-near-zero nanocavities

Daehan Yoo et al.

Summary: Research demonstrates that ultrastrong coupling between phonons and gap plasmons in nanocavities can lead to a modal splitting of up to 50% of the resonant frequency, opening up new possibilities for ultrastrong coupling applications.

NATURE PHOTONICS (2021)

添加到收藏夹

Article Chemistry, Physical

Negligible rate enhancement from reported cooperative vibrational strong coupling catalysis

Garret D. Wiesehan et al.

Summary: This study attempted to replicate the reported cavity catalysis phenomenon induced by vibrational strong coupling, but failed to observe the previously reported effects, indicating that experimental details play a crucial role in cavity catalysis.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Hybridized Defects in Solid-State Materials as Artificial Molecules

Derek S. Wang et al.

Summary: Two-dimensional materials enable precise control of quantum optoelectronic properties through the formation of artificial molecules, introducing a chemical degree of freedom to manipulate defect complexes for applications in quantum information science.

ACS NANO (2021)

添加到收藏夹

Article Chemistry, Physical

Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling

Pei-Yun Yang et al.

Summary: The electromagnetic field in an optical cavity can modify and control chemical reactions through vibrational strong coupling, requiring a quantum description. The use of quantum transition state theory helps to explain resonant effect, collective effect, and selectivity in cavity-catalyzed reactions. Perturbative analysis of polariton normal modes supports the theoretical calculations and provides a general approach for other VSC phenomena.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Chemistry under Vibrational Strong Coupling

Kalaivanan Nagarajan et al.

Summary: Manipulating chemistry and material properties using hybrid light-matter states has attracted considerable interest in the past decade. The strong coupling phenomenon occurs in the dark and does not require real photons to induce. Vibrational strong coupling offers exciting possibilities for molecular and material science.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

添加到收藏夹

Article Chemistry, Physical

Ground state properties and infrared spectra of anharmonic vibrational polaritons of small molecules in cavities

Eric W. Fischer et al.

Summary: Recent experiments and theory suggest that the properties and reactivity of molecules can be modified when placed inside a nanoscale cavity, leading to strong coupling between vibrational modes and the quantized cavity field. The formation of vibrational polaritons in cavities significantly affects molecular spectra and reactivity, with the quantum nature of these polaritons playing a key role in interpreting molecular behavior in such environments.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Multi-scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation

Ruth H. Tichauer et al.

Summary: Coupling molecules to the confined light modes of an optical cavity shows promise for manipulating chemical reactions, but a complete understanding of the effects of strong light-matter coupling on molecular dynamics and reactivity is needed to fully exploit this principle. Despite recent progress in introducing strong coupling effects into quantum chemistry calculations, limitations exist due to challenges associated with accurately describing the cavity.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Light-matter interaction of a molecule in a dissipative cavity from first principles

Derek S. Wang et al.

Summary: Researchers have successfully described the coupled cavity-single molecule interactions in the weak-to-strong-coupling regimes by generalizing quantum-electrodynamical density functional theory to account for dissipative dynamics of the cavity. By tuning the coupling, cavity-mediated energy transfer between electronically excited states has been achieved. This generalized ab initio quantum-electrodynamical density functional theory treatment can be extended to describe cavity-mediated interactions in arbitrary electromagnetic environments, bridging the gap between electronic structure theory, quantum optics, and nanophotonics.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Comparing (stochastic-selection) ab initio multiple spawning with trajectory surface hopping for the photodynamics of cyclopropanone, fulvene, and dithiane

Lea M. Ibele et al.

Summary: The AIMS method simulates excited-state dynamics of molecular systems using TBFs, with the SSAIMS strategy aiming to limit TBFs and reduce computational cost while maintaining accuracy. Testing on three molecules showed that SSAIMS can accurately reproduce AIMS results at a lower cost, with the best results achieved through a stochastic-selection process based on overlap criteria.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

A quantum optics approach to photoinduced electron transfer in cavities

D. Wellnitz et al.

Summary: In this study, a simple model for photoinduced electron transfer reactions is examined for many donor-acceptor pairs collectively coupled to a photon mode of a cavity. The research reveals that reaction rates can be enhanced by the cavity under proper resonance conditions, with the largest enhancement potentially occurring in the weak light-matter coupling regime. The study discusses the relevance of the cavity effect in realistic experiments.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Cavity-modulated ionization potentials and electron affinities from quantum electrodynamics coupled-cluster theory

A. Eugene DePrince

Summary: The study utilizes Quantum Electrodynamics Coupled-Cluster (QED-CC) theory to model the changes in ground-state properties of a series of sodium halide compounds strongly coupled to an optical cavity. It shows that electron affinities (EAs) are significantly affected by cavity interactions, while ionization potentials (IPs) are less sensitive to the presence of the cavity. The predicted EAs by QED-CC theory can be reduced by up to 0.22 eV when considering experimentally accessible coupling parameters.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Intermolecular interactions in optical cavities: An ab initio QED study

Tor S. Haugland et al.

Summary: This study investigates how strong light-matter coupling can modify intermolecular forces, demonstrating the fundamental role of electron-photon correlation in describing these interactions. By tuning the electromagnetic field inside an optical cavity, ground state properties, solvent effects, and intermolecular interactions can be controlled and manipulated for molecules and materials.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Ring polymer quantization of the photon field in polariton chemistry

Sutirtha N. Chowdhury et al.

Summary: This study demonstrates the use of ring polymer representation to investigate the radiation field inside an optical cavity, showing its ability to accurately calculate rate constants compared to Fermi's golden rule. Compared to Fock state description, the RP quantization significantly reduces computational costs and provides a more accurate description of the system.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Interplay between Electrostatic Properties of Molecular Adducts and Their Positions at Carbon Nanotubes

Braden M. Weight et al.

Summary: The covalent functionalization of single-walled carbon nanotubes (SWCNTs) to form sp(3)-defects leads to red-shifted emissive excitons. The primary cause of the red shift is the defect conformation, while the individual dipoles and polarization properties of molecular adducts also play a role, albeit to a lesser extent.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

添加到收藏夹

Article Chemistry, Physical

Optical-Cavity Manipulation of Conical Intersections and Singlet Fission in Pentacene Dimers

Bing Gu et al.

Summary: The singlet fission process in pentacene dimers mediated by a conical intersection can be controlled by coupling the molecule to a confined optical cavity photon mode, leading to significant suppression of singlet fission.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling

Christian Schäfer et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2021)

添加到收藏夹

Article Physics, Multidisciplinary

Few-Mode Field Quantization of Arbitrary Electromagnetic Spectral Densities

Ivan Medina et al.

Summary: The study presents a framework for describing the interaction between a single quantum emitter and an arbitrary electromagnetic environment using a few-mode master equation. The field quantization requires fitting the spectral density obtained from classical electromagnetic simulations to a model involving lossy and interacting modes. The power and validity of this approach are illustrated by describing population and electric field spatial dynamics in the spontaneous decay of an emitter placed in a complex hybrid plasmonic-photonic structure.

PHYSICAL REVIEW LETTERS (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Cavity frequency-dependent theory for vibrational polariton chemistry

Xinyang Li et al.

Summary: Recent experiments show that coupling molecules inside an optical microcavity can control chemical reactivities, specifically through the mechanism of vibrational strong coupling. The modification of chemical reactivities in VSC polariton chemistry, dependent on photon frequency, can be explained by non-Markovian dynamics and the dynamic caging effect of the reaction coordinate. This study sheds light on the suppression of reaction rates for a specific cavity frequency, reminiscent of a solvent caging effect.

NATURE COMMUNICATIONS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Ultralong-Range Polariton-Assisted Energy Transfer in Organic Microcavities

Kyriacos Georgiou et al.

Summary: This study investigates polariton-mediated energy transfer between coupled states in strong-coupled microcavities over mesoscopic distances. By separating thin-films of two J-aggregated molecular dyes with a spacer layer up to 2 micrometers thick, strong light-matter coupling and hybridisation between excitonic transitions were identified. The process of energy transfer through polaritons was found to be enhanced compared to non-cavity control structures.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations**

Tao E. Li et al.

Summary: For a small fraction of hot CO2 molecules immersed in a liquid-phase CO2 thermal bath, forming collective vibrational strong coupling (VSC) between the C=O asymmetric stretch of CO2 molecules and a cavity mode accelerates hot-molecule relaxation. The acceleration is resonantly dependent on the cavity mode detuning, cooperatively dependent on Rabi splitting, and collectively scales with the number of hot molecules.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Selective isomer emission via funneling of exciton polaritons

Sitakanta Satapathy et al.

Summary: The formation of organic exciton-polaritons can selectively tune the isomer emission of organic molecules, allowing for efficient funneling of excitation between molecular isomers. This new relaxation pathway helps recognize pure emission from isomeric states that do not contribute to emission under normal conditions.

SCIENCE ADVANCES (2021)

添加到收藏夹

Article Chemistry, Physical

Observation of photon-mode decoupling in a strongly coupled multimode microcavity

Kyriacos Georgiou et al.

Summary: Researchers have fabricated organic semiconductor microcavities containing J-aggregates of a cyanine dye with an extended optical path-length, and studied the structures using optical-reflectivity, finding a transition from normal strong coupling to decoupled photon-modes by changing the effective oscillator strength within the cavity. Both coupled and decoupled structures were compared in terms of the distribution of the confined optical field using an eight-level modified Hamiltonian.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Reproducibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime

Mario V. Imperatore et al.

Summary: Polariton chemistry suggests that chemical reactions may be catalyzed by strong coupling without external illumination. An attempt to reproduce enhanced cyanate ion hydrolysis without observing changes in the reaction rate when cavity thickness is adjusted indicates challenges in realizing VSC-catalyzed reaction kinetics. This calls for broader efforts to validate claims of polariton chemistry.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Non-adiabatic Matsubara dynamics and non-adiabatic ring-polymer molecular dynamics

Sutirtha N. Chowdhury et al.

Summary: The team introduced the non-adiabatic Matsubara dynamics, a general framework for computing the time-correlation function of electronically non-adiabatic systems. They derived the non-adiabatic ring-polymer molecular dynamics method, which has been shown to be capable of simulating non-equilibrium TCF.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Vibrational Strong Coupling in Subwavelength Nanogap Patch Antenna at the Single Resonator Level

Govind Dayal et al.

Summary: This study achieved strong coupling between molecular vibrations and infrared photons, revealing factors influencing the coupling strength. VSC at the single nanogap patch antenna level holds promise for advancing molecular-scale chemistry and ultra-sensitive sensors.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Auger-Assisted Electron Transfer between Adjacent Quantum Wells in Two-Dimensional Layered Perovskites

Zixi Yin et al.

Summary: Two-dimensional layered perovskites hold great promise for optoelectronic applications, but are limited in some devices by the lack of carrier transport between quantum wells. This study reports an Auger-assisted electron transfer mechanism between adjacent quantum wells in 2D perovskites, providing a new guideline for designing perovskites with optically tunable charge transport properties.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Large Enhancement of Ferromagnetism under a Collective Strong Coupling of YBCO Nanoparticles

Anoop Thomas et al.

Summary: Research over the past decade has shown that Light-Matter strong coupling in the vacuum limit can enhance material properties, and this study demonstrates a 700-fold enhancement of ferromagnetism in YBa2Cu3O7-x nanoparticles at room temperature through strong coupling. The high magnetic moment value competing with superconductivity at low temperatures suggests that strong coupling could be a new tool for the development of next-generation magnetic and spintronic nanodevices.

NANO LETTERS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Defect Polaritons from First Principles

Derek S. Wang et al.

Summary: This study demonstrates how to tune the optical properties of defects in solid-state materials via the formation of defect polaritons in an optical cavity from first principles. It shows significant polaritonic splitting and absorption intensity enhancement, potentially overcoming phonon-limited single-photon emission from defect centers. These findings are expected to inspire experimental investigations of strong light-matter coupling between defect centers and cavity photons for applications in quantum technologies.

ACS NANO (2021)

添加到收藏夹

Article Chemistry, Physical

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky et al.

Summary: This article summarizes the technical advances in the fifth major release of the Q-Chem quantum chemistry program package, which includes developments since 2015. Q-Chem 5 features a variety of new many-body methods, core-level spectroscopy modeling tools, vibronic spectrum calculation methods, high-performance capabilities, and support for multithreaded parallelism. The software is continuously evolving with the support of an open teamware model and increasingly modular design, backed by a community of over 100 active academic developers.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis

Junjie Yang et al.

Summary: We proposed an implementation using dimensionless amplitudes to describe the photonic contributions to QED-TDDFT electron-photon eigenstates, and examined its effects on model compounds in an optical cavity. In the strong coupling regime, we highlighted the role of higher-energy and off-resonance excited states with large transition dipole moments in the direction of the photonic field.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

AIMSWISS-Ab initio multiple spawning with informed stochastic selections

Yorick Lassmann et al.

Summary: AIMS is a reliable strategy for describing the excited-state dynamics and nonadiabatic processes of molecular systems, but multiple crossings between electronic states can lead to an increase in TBFs. AIMSWISS introduces a parameter-free strategy to address the growing number of TBFs while maintaining an accurate description of nonadiabatic transitions.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Super-reaction: The collective enhancement of a reaction rate by molecular polaritons in the presence of energy fluctuations

Nguyen Thanh Phuc

Summary: Recent experiments have shown that by exploiting the collective character of molecular polaritons and the effect of polaron decoupling, a super-reaction can be achieved, leading to a collective enhancement of charge or excitation-energy transfer reaction rate in a system of donors coupled to a common acceptor. With a strong light-matter interaction, the reaction rate increases with the number of molecules, indicating a super-reaction phenomenon where quantum coherence between different donors is protected.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

Ab initio symmetric quasi-classical approach to investigate molecular Tully models

Braden M. Weight et al.

Summary: In this study, on-the-fly non-adiabatic molecular dynamics simulations are conducted using the symmetrical quasi-classical approach with molecular Tully models. Benchmarks of the SQC methods are provided, showing significant improvement in accuracy using trajectory-adjusted gamma-corrections. This research offers important tests for various diabatic quantum dynamics approaches and may facilitate the development of new techniques in the field.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Chemistry, Physical

On-the-Fly Symmetrical Quasi-Classical Dynamics with Meyer-Miller Mapping Hamiltonian for the Treatment of Nonadiabatic Dynamics at Conical Intersections

Deping Hu et al.

Summary: The study implements the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamiltonian to investigate nonadiabatic dynamics at conical intersections of polyatomic systems, utilizing different approaches for zero-point energy correction of electronic mapping variables. Results show that the gamma-adjusted version of SQC/MM dynamics performs better in certain situations, demonstrating its effectiveness in simulating photoinduced dynamics of polyatomic systems.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Physical

Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics

Patricia Vindel-Zandbergen et al.

Summary: The study reveals that the three decoherence-corrected methods operate in a qualitatively different way on individual trajectories, but produce similar results when averaged over trajectories for the systems studied.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

PyUNIxMD: A Python-based excited state molecular dynamics package

In Seong Lee et al.

Summary: PyUNIxMD is an open-source Python-based program package for nonadiabatic molecular dynamics, dealing with correlated electron-nuclear propagation. It offers interfaces for quantum chemical calculation methods with both commercial and noncommercial programs, and includes various nonadiabatic molecular dynamics algorithms.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

添加到收藏夹

Article Chemistry, Physical

Real-Time Electron Dynamics Study of Plasmon-Mediated Photocatalysis on an Icosahedral Al13-1 Nanocluster

Pratima Pandeya et al.

Summary: Plasmonic excitation of an aluminum nanocluster may potentially activate the N N bond, leading to nitrogen dissociation.

JOURNAL OF PHYSICAL CHEMISTRY A (2021)

添加到收藏夹

Article Chemistry, Physical

Understanding the Effect of Symmetry Breaking on Plasmon Coupling from TDDFT

Fahri Alkan et al.

Summary: The study investigates the effect of symmetry breaking via angle on plasmon coupling in nanorod assemblies of varying sizes and interparticle distances. Results show good agreement between TDDFT and dipole-dipole interaction model for larger interparticle distances, while charge-transfer plasmon modes may occur for smaller gap distances. The relative orbital overlap strength between monomeric energy levels plays a significant role in the intensity of coupled plasmons in symmetry-broken orientations.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

添加到收藏夹

Article Chemistry, Physical

Tailoring Tautomerization of Single Phthalocyanine Molecules through Modification of Chromophore Photophysics by the Purcell Effect of an Optical Microcavity

Wassie Mersha Takele et al.

Summary: By interacting with the vacuum electromagnetic field in an optical microcavity, it is possible to control the tautomerization of single phthalocyanine molecules and alter their photoinduced tautomerization. Inside the microcavity, the average fluorescence lifetime of molecules decreases significantly, reducing the possibility of molecules entering the triplet state.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

添加到收藏夹

Article Chemistry, Physical

Mode-Specific Chemistry through Vibrational Strong Coupling (or A Wish Come True)

Blake S. Simpkins et al.

Summary: Vibrational strong coupling presents new opportunities in chemical processes, but also faces obstacles such as lack of mechanism understanding, unconventional spectroscopic interpretations, and shortage of evidence. Overcoming these challenges is crucial for establishing the field of quantum optical chemistry.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

添加到收藏夹

Article Chemistry, Physical

Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights

Braden M. Weight et al.

Summary: The covalent functionalization of single-walled carbon nanotubes with organic molecules can enhance their optical functionality, including single-photon emission. Interactions between two sp3 defects in well-spaced distances conform to the effective model of J-aggregates, resulting in a red-shifted and optically allowed bright lowest energy exciton. This design strategy enables tunable near-infrared emission for SWCNTs.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Molecular Polaritons Generated from Strong Coupling between CdSe Nanoplatelets and a Dielectric Optical Cavity

Liangyu Qiu et al.

Summary: This study demonstrates the formation of CdSe nanoplatelet exciton-polaritons in a distributed Bragg reflector cavity, establishing the optical properties of the molecule-cavity hybrid system and revealing the photophysics of polaritons. Through mixed quantum-classical dynamics simulations, the PL characteristics of the hybrid system are confirmed, and the importance of phonon-assisted nonadiabatic transitions among polariton states is explained, shedding light on the asymmetric intensity distribution and features observed in the PL spectra.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Theory of Mode-Selective Chemistry through Polaritonic Vibrational Strong Coupling

Xinyang Li et al.

Summary: Recent experiments have shown significant mode-selective reactivities by coupling molecular vibrations with a quantized radiation field inside an optical cavity. However, the fundamental mechanism behind these effects remains mysterious. Theoretical explanation in this work reveals that the dynamics of the radiation mode leads to a cavity frequency-dependent dynamical caging effect of a reaction coordinate, resulting in a suppression of the rate constant. It is possible to selectively slow down a given reaction by preferentially caging a reaction coordinate in the presence of competitive reactions with different barrier frequencies.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Physical

Polaritonic Unitary Coupled Cluster for Quantum Computations

Fabijan Pavosevic et al.

Summary: In the field of polaritonic chemistry, reliable theoretical models are essential to understand chemical reactions altered by strong light-matter interactions. New developments in quantum computing provide a path for accurate calculations on available quantum devices. The introduced methods allow accurate calculations of properties of light-matter systems suitable for quantum computers and can outperform traditional methods when strong electronic correlations are significant.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Strong Coupling between Localized Surface Plasmons and Molecules by Coupled Cluster Theory

Jacopo Fregoni et al.

Summary: Plasmonic nanocavities can confine molecules and electromagnetic fields in nanometric volumes, leading to strong interactions between them. A nonperturbative method combining quantum chemical descriptions of molecules with localized surface plasmons has been used to simulate the properties of polaritons. The study reveals the effects of mutual polarization and correlation of plasmons and molecular excitations, serving as benchmarks for the development of molecular polaritonics methods.

NANO LETTERS (2021)

添加到收藏夹

Review Multidisciplinary Sciences

Manipulating matter by strong coupling to vacuum fields

Francisco J. Garcia-Vidal et al.

Summary: In the past decade, there has been a surge of interest in using hybrid light-matter states to control the properties of matter and chemical reactivity. Experimental and theoretical studies have shown that these hybrid states can enhance properties like transport, magnetism, and superconductivity, as well as modify (bio)chemical reactivity. This multidisciplinary field has great potential for further exploration.

SCIENCE (2021)

添加到收藏夹

Article Nanoscience & Nanotechnology

A Roadmap Toward the Theory of Vibrational Polariton Chemistry

Derek S. Wang et al.

Summary: The field of vibrational polariton chemistry was firmly established in 2016 with efforts to modify chemical reaction rates in an infrared cavity, yet no convincing theoretical explanation exists. Current focus is on the importance of the strong coupling regime and experimental design.

ACS PHOTONICS (2021)

添加到收藏夹

Article Chemistry, Multidisciplinary

Selective crystallization via vibrational strong coupling

Kenji Hirai et al.

Summary: The study found that the strong coupling of solvent vibrational modes to cavity vacuum fields affects the crystallization of ZIF metal-organic frameworks, accelerating the process and potentially providing a new method for materials synthesis.

CHEMICAL SCIENCE (2021)

添加到收藏夹

Article Chemistry, Physical

Polariton induced conical intersection and berry phase

Marwa H. Farag et al.

Summary: This study investigates the Polariton induced conical intersection (PICI) created by coupling a diatomic molecule with quantized photon mode inside an optical cavity and the corresponding Berry Phase effects. The research shows that the Berry phase results in a phase-shift in the wavefunction after encircling the CI, while the geometric phase significantly influences the coupling between polaritonic states. These effects are further demonstrated through photo-fragment angular distribution.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Coupling and decoupling of polaritonic states in multimode cavities

M. Balasubrahmaniyam et al.

Summary: We reveal a transition within the strong coupling regime and below the crossover to ultrastrong coupling, which alters the coupling mechanism in multimode cavities. This transition drastically modifies the Hamiltonian describing the polaritons, such that different cavity modes are either entangled via the material or completely decoupled.

PHYSICAL REVIEW B (2021)

添加到收藏夹

Article Optics

Analytic approach to dynamics of the resonant and off-resonant Jaynes-Cummings systems with cavity losses

Soshun Ozaki et al.

Summary: This study develops an analytic approach to investigate the zero-temperature time evolution of the Jaynes-Cummings system with cavity losses. For the resonant case, an explicit analytic solution is derived for both single-excitation and many-excitation states, allowing for analyses on photon coherent states and sharp collapses and revivals under dissipation. For the off-resonant case, a systematic method is presented, discussing the conditions for justifying the widely used phenomenological treatment.Explicit evaluations of time evolutions for various initial states with finite detuning are also provided.

PHYSICAL REVIEW A (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Charge-transfer chemical reactions in nanofluidic Fabry-Perot cavities

L. Mauro et al.

Summary: This study investigates the chemical reactivity of molecular populations confined inside a nanofluidic Fabry-Perot cavity, where collective polariton excitation, called reacton, is formed due to strong light-matter interactions. The formation of reacton modifies the kinetics of a photoisomerization chemical reaction and can be optically modulated by various factors. Despite losses and relaxation, measurable signatures of reacton formation can be found in pump-probe experiments.

PHYSICAL REVIEW B (2021)

添加到收藏夹

Article Physics, Multidisciplinary

Gauge freedom, quantum measurements, and time-dependent interactions in cavity QED

Alessio Settineri et al.

Summary: The interaction between quantized electromagnetic fields in cavities and natural or artificial atoms is crucial for the development of our understanding of light-matter interactions and quantum technologies. Exploring new ultrastrong coupling regimes challenges our understanding of cavity QED and is important for designing next-generation quantum devices.

PHYSICAL REVIEW RESEARCH (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Gauge fixing for strongly correlated electrons coupled to quantum light

Olesia Dmytruk et al.

Summary: The paper discusses the problem of gauge fixing for strongly correlated electrons coupled to quantum light and presents a general approach to write down a quantum light-matter Hamiltonian in dipole or Coulomb gauge. It shows the unique structures of the dipole and Coulomb gauge Hamiltonians and their connection to the Peierls approximation, with an application to a two-orbital model. The results highlight the importance of treating the nonlinear light-matter interaction nonperturbatively to ensure gauge equivalence and obtain a well-defined ultrastrong coupling limit.

PHYSICAL REVIEW B (2021)

添加到收藏夹

Article Materials Science, Multidisciplinary

Microscopic theory of cavity-confined monolayer semiconductors: Polariton-induced valley relaxation and the prospect of enhancing and controlling valley pseudospin by chiral strong coupling

Andrew Salij et al.

Summary: This study explores the interaction between chiral cavity photons and exciton polaritons in monolayer transition-metal dichalcogenides, revealing coherent mixing of valley polarization induced by polaritons and the lifting of degeneracy, allowing for wavelength-selective access to valley pseudospin.

PHYSICAL REVIEW B (2021)

添加到收藏夹

Review Nanoscience & Nanotechnology

Polariton panorama

D. N. Basov et al.

Summary: This brief review summarizes and elaborates on the nomenclature of polaritonic phenomena and systems in the literature on quantum materials and quantum optics, including at least 70 different types of polaritonic light-matter dressing effects. It also unravels a broad panorama of the physics and applications of polaritons, with a constantly updated version available at https://infrared.cni.columbia.edu.

NANOPHOTONICS (2021)

添加到收藏夹

Review Materials Science, Multidisciplinary

Recent Progress on Exciton Polaritons in Layered Transition-Metal Dichalcogenides

Fengrui Hu et al.

ADVANCED OPTICAL MATERIALS (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Strong Coupling with Light Enhances the Photoisomerization Quantum Yield of Azobenzene

Jacopo Fregoni et al.

CHEM (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Modulation of Prins Cyclization by Vibrational Strong Coupling

Kenji Hirai et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

添加到收藏夹

Review Chemistry, Multidisciplinary

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Tammie R. Nelson et al.

CHEMICAL REVIEWS (2020)

添加到收藏夹

Article Chemistry, Physical

Generalized spin mapping for quantum-classical dynamics

Johan E. Runeson et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Non-Hermitian approach for quantum plasmonics

Cristian L. Cortes et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Nonadiabatic Excited-State Molecular Dynamics for Open-Shell Systems

Yu Zhang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Room Temperature Weak-to-Strong Coupling and the Emergence of Collective Emission from Quantum Dots Coupled to Plasmonic Arrays

Ravindra Kumar Yadav et al.

ACS NANO (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

On the Role of Symmetry in Vibrational Strong Coupling: The Case of Charge-Transfer Complexation

Yantao Pang et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

添加到收藏夹

Article Nanoscience & Nanotechnology

A short introduction to the Lindblad master equation

Daniel Manzano

AIP ADVANCES (2020)

添加到收藏夹

Article Nanoscience & Nanotechnology

Relevance of the Quadratic Diamagnetic and Self-Polarization Terms in Cavity Quantum Electrodynamics

Christian Schaefer et al.

ACS PHOTONICS (2020)

添加到收藏夹

Article Chemistry, Physical

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Nicolas Tancogne-Dejean et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Polaritonic normal modes in transition state theory

Jorge A. Campos-Gonzalez-Angulo et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Molecular polaritons for controlling chemistry with quantum optics

Felipe Herrera et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Atom Assisted Photochemistry in Optical Cavities

Eric Davidsson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

添加到收藏夹

Article Chemistry, Physical

Vibronic Quantum Beating between Electronic Excited States in a Heterodimer

V. M. Freixas et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

添加到收藏夹

Article Chemistry, Physical

TD-DFT plus TB: An Efficient and Fast Approach for Quantum Plasmonic Excitations

Narges Asadi-Aghbolaghi et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

添加到收藏夹

Article Chemistry, Physical

Light-Matter Coupling Strength Controlled by the Orientation of Organic Crystals in Plasmonic Cavities

Anton Matthijs Berghuis et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

添加到收藏夹

Article Chemistry, Physical

Negligible Effect of Vibrational Polaritons on Chemical Reaction Rates via the Density of States Pathway

Igor Vurgaftman et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

添加到收藏夹

Article Multidisciplinary Sciences

Controlling the nonadiabatic electron-transfer reaction rate through molecular-vibration polaritons in the ultrastrong coupling regime

Nguyen Thanh Phuc et al.

SCIENTIFIC REPORTS (2020)

添加到收藏夹

Article Chemistry, Physical

On the origin of ground-state vacuum-field catalysis: Equilibrium consideration

Tao E. Li et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

The shape of the electric dipole function determines the sub-picosecond dynamics of anharmonic vibrational polaritons

Johan F. Triana et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Dynamics and spectroscopy of molecular ensembles in a lossy microcavity

Inga S. Ulusoy et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Light-Matter Hybrid-Orbital-Based First-Principles Methods: The Influence of Polariton Statistics

Florian Buchholz et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Physical

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations

Walter Malone et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Photochemistry in the strong coupling regime: A trajectory surface hopping scheme

Jacopo Fregoni et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)

添加到收藏夹

Review Chemistry, Multidisciplinary

Controlling Defect-State Photophysics in Covalently Functionalized Single-Walled Carbon Nanotubes

Brendan J. Gifford et al.

ACCOUNTS OF CHEMICAL RESEARCH (2020)

添加到收藏夹

Article Chemistry, Physical

Polariton-Mediated Electron Transfer via Cavity Quantum Electrodynamics

Arkajit Mandal et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2020)

添加到收藏夹

Article Chemistry, Physical

Entropy Reorders Polariton States

Gregory D. Scholes et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

添加到收藏夹

Review Chemistry, Multidisciplinary

Recent Progress in Vibropolaritonic Chemistry

Kenji Hirai et al.

CHEMPLUSCHEM (2020)

添加到收藏夹

Article Chemistry, Physical

Effect of many modes on self-polarization and photochemical suppression in cavities

Norah M. Hoffmann et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry

Johannes Flick et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Role of Cavity Losses on Nonadiabatic Couplings and Dynamics in Polaritonic Chemistry

Panayiota Antoniou et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

添加到收藏夹

Article Chemistry, Physical

Polarized Fock States and the Dynamical Casimir Effect in Molecular Cavity Quantum Electrodynamics

Arkajit Mandal et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

添加到收藏夹

Article Chemistry, Physical

Photoprotecting Uracil by Coupling with Lossy Nanocavities

Simone Felicetti et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

添加到收藏夹

Article Physics, Multidisciplinary

Resolution of Gauge Ambiguities in Molecular Cavity Quantum Electrodynamics

Michael A. D. Taylor et al.

PHYSICAL REVIEW LETTERS (2020)

添加到收藏夹

Article Chemistry, Physical

Simulating photodissociation reactions in bad cavities with the Lindblad equation

Eric Davidsson et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

A partially linearized spin-mapping approach for nonadiabatic dynamics. I. Derivation of the theory

Jonathan R. Mannouch et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Chemistry, Physical

Photoinduced Dynamics with Constrained Vibrational Motion: FrozeNM Algorithm

H. Negrin-Yuvero et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

添加到收藏夹

Article Physics, Multidisciplinary

Multimode Organic Polariton Lasing

Kristin B. Arnardottir et al.

PHYSICAL REVIEW LETTERS (2020)

添加到收藏夹

Article Physics, Multidisciplinary

Coupled Cluster Theory for Molecular Polaritons: Changing Ground and Excited States

Tor S. Haugland et al.

PHYSICAL REVIEW X (2020)

添加到收藏夹

Article Physics, Applied

Strong Coupling of Exciton-Polaritons in a Bulk GaN Planar Waveguide: Quantifying the Coupling Strength

C. Brimont et al.

PHYSICAL REVIEW APPLIED (2020)

添加到收藏夹

Article Physics, Multidisciplinary

Polaritonic coupled-cluster theory

Uliana Mordovina et al.

PHYSICAL REVIEW RESEARCH (2020)

添加到收藏夹

Article Multidisciplinary Sciences

Polaritons and excitons: Hamiltonian design for enhanced coherence

Gregory D. Scholes

PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Nonadiabatic dynamics in multidimensional complex potential energy surfaces

Fabris Kossoski et al.

CHEMICAL SCIENCE (2020)

添加到收藏夹

Article Optics

Gauge invariance of the Dicke and Hopfield models

Luigi Garziano et al.

PHYSICAL REVIEW A (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Manipulating molecules with strong coupling: harvesting triplet excitons in organic exciton microcavities

Daniel Polak et al.

CHEMICAL SCIENCE (2020)

添加到收藏夹

Article Materials Science, Multidisciplinary

Electromagnetic coupling in tight-binding models for strongly correlated light and matter

Jiajun Li et al.

PHYSICAL REVIEW B (2020)

添加到收藏夹

Article Chemistry, Physical

A molecular perspective on Tully models for nonadiabatic dynamics

Lea M. Ibele et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

添加到收藏夹

Article Optics

Quasiclassical modeling of cavity quantum electrodynamics

Tao E. Li et al.

PHYSICAL REVIEW A (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Manipulating nonadiabatic conical intersection dynamics by optical cavities

Bing Gu et al.

CHEMICAL SCIENCE (2020)

添加到收藏夹

Article Nanoscience & Nanotechnology

Ground state chemistry under vibrational strong coupling: dependence of thermodynamic parameters on the Rabi splitting energy

Anoop Thomas et al.

NANOPHOTONICS (2020)

添加到收藏夹

Article Chemistry, Physical

A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states

Stephen J. Cotton et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Quasi-Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer Reaction

Arkajit Mandal et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

添加到收藏夹

Article Physics, Multidisciplinary

Revealing the Presence of Potential Crossings in Diatomics Induced by Quantum Cavity Radiation

Johan F. Triana et al.

PHYSICAL REVIEW LETTERS (2019)

添加到收藏夹

Article Multidisciplinary Sciences

Tilting a ground-state reactivity landscape by vibrational strong coupling

A. Thomas et al.

SCIENCE (2019)

添加到收藏夹

Article Multidisciplinary Sciences

Gauge ambiguities imply Jaynes-Cummings physics remains valid in ultrastrong coupling QED

Adam Stokes et al.

NATURE COMMUNICATIONS (2019)

添加到收藏夹

Editorial Material Chemistry, Multidisciplinary

Polariton Chemistry: Action in the Dark

Stephane Kena-Cohen et al.

ACS CENTRAL SCIENCE (2019)

添加到收藏夹

Article Chemistry, Physical

Electron transfer in confined electromagnetic fields

Alexander Semenov et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Trajectory-adjusted electronic zero point energy in classical Meyer-Miller vibronic dynamics: Symmetrical quasiclassical application to photodissociation

Stephen J. Cotton et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Cavity Control of Excitons in Two-Dimensional Materials

Simone Latini et al.

NANO LETTERS (2019)

添加到收藏夹

Article Physics, Multidisciplinary

Variational Theory of Nonrelativistic Quantum Electrodynamics

Nicholas Rivera et al.

PHYSICAL REVIEW LETTERS (2019)

添加到收藏夹

Article Materials Science, Multidisciplinary

Photoabsorption spectra of small Na clusters: TDHF and BSE versus CI and experiment

C. H. Patterson

PHYSICAL REVIEW MATERIALS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Cavity Catalysis by Cooperative Vibrational Strong Coupling of Reactant and Solvent Molecules

Jyoti Lather et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

添加到收藏夹

Article Chemistry, Physical

Spin-mapping approach for nonadiabatic molecular dynamics

Johan E. Runeson et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

State dependent ring polymer molecular dynamics for investigating excited nonadiabatic dynamics

Sutirtha N. Chowdhury et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Ehrenfest and classical path dynamics with decoherence and detailed balance

Parmeet Nijjar et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Physics, Multidisciplinary

Resolution of gauge ambiguities in ultrastrong-coupling cavity quantum electrodynamics

Omar Di Stefano et al.

NATURE PHYSICS (2019)

添加到收藏夹

Article Multidisciplinary Sciences

Strong plasmon-molecule coupling at the nanoscale revealed by first-principles modeling

Tuomas P. Rossi et al.

NATURE COMMUNICATIONS (2019)

添加到收藏夹

Article Physics, Multidisciplinary

Cavity Casimir-Polder Forces and Their Effects in Ground-State Chemical Reactivity

Javier Galego et al.

PHYSICAL REVIEW X (2019)

添加到收藏夹

Article Chemistry, Physical

Investigating New Reactivities Enabled by Polariton Photochemistry

Arkajit Mandal et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

添加到收藏夹

Article Chemistry, Physical

Tracking Polariton Relaxation with Multiscale Molecular Dynamics Simulations

Gerrit Groenhof et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)

添加到收藏夹

Article Physics, Multidisciplinary

Ultrafast dynamics in the vicinity of quantum light-induced conical intersections

Andras Csehi et al.

NEW JOURNAL OF PHYSICS (2019)

添加到收藏夹

Article Physics, Multidisciplinary

Exact Potential Energy Surface for Molecules in Cavities

Lionel Lacombe et al.

PHYSICAL REVIEW LETTERS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Modification of Enzyme Activity by Vibrational Strong Coupling of Water

Robrecht M. A. Vergauwe et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

添加到收藏夹

Article Chemistry, Physical

Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions

Yu Zhang et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Mod(n-m,3) Dependence of Defect-State Emission Bands in Aryl-Functionalized Carbon Nanotubes

Brendan J. Gifford et al.

NANO LETTERS (2019)

添加到收藏夹

Article Multidisciplinary Sciences

Resonant catalysis of thermally activated chemical reactions with vibrational polaritons

Jorge A. Campos-Gonzalez-Angulo et al.

NATURE COMMUNICATIONS (2019)

添加到收藏夹

Article Nanoscience & Nanotechnology

Light-Matter Response in Nonrelativistic Quantum Electrodynamics

Johannes Flick et al.

ACS PHOTONICS (2019)

添加到收藏夹

Article Chemistry, Physical

Properties of quantum dots coupled to plasmons and optical cavities

Dana E. Westmoreland et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Chemistry, Physical

Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference

Norah M. Hoffmann et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

添加到收藏夹

Article Multidisciplinary Sciences

Inverting singlet and triplet excited states using strong light-matter coupling

Elad Eizner et al.

SCIENCE ADVANCES (2019)

添加到收藏夹

Article Nanoscience & Nanotechnology

Atomistic investigation of hybrid plasmonic systems

Giulia Giannone et al.

NANOMATERIALS AND NANOTECHNOLOGY (2019)

添加到收藏夹

Article Optics

Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics

Norah M. Hoffmann et al.

PHYSICAL REVIEW A (2019)

添加到收藏夹

Review Physics, Applied

Ultrastrong coupling between light and matter

Anton Frisk Kockum et al.

NATURE REVIEWS PHYSICS (2019)

添加到收藏夹

Article Optics

Understanding the nature of mean-field semiclassical light-matter dynamics: An investigation of energy transfer, electron-electron correlations, external driving, and long-time detailed balance

Tao E. Li et al.

PHYSICAL REVIEW A (2019)

添加到收藏夹

Article Optics

Quantum control with quantum light of molecular nonadiabaticity

Andras Csehi et al.

PHYSICAL REVIEW A (2019)

添加到收藏夹

Article Physics, Multidisciplinary

Optimal gauge for the multimode Rabi model in circuit QED

Marco Roth et al.

PHYSICAL REVIEW RESEARCH (2019)

添加到收藏夹

Article Engineering, Electrical & Electronic

Analysis of the Interaction Between Classical and Quantum Plasmons via FDTD-TDDFT Method

Jian Wei You et al.

IEEE JOURNAL ON MULTISCALE AND MULTIPHYSICS COMPUTATIONAL TECHNIQUES (2019)

添加到收藏夹

Article Nanoscience & Nanotechnology

Polaritonic Chemistry with Organic Molecules

Johannes Feist et al.

ACS PHOTONICS (2018)

添加到收藏夹

Article Chemistry, Physical

Coherent dynamics in cavity femtochemistry: Application of the multi-configuration time-dependent Hartree method

Oriol Vendrell

CHEMICAL PHYSICS (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

Ab Initio Nonadiabatic Quantum Molecular Dynamics

Basile F. E. Curchod et al.

CHEMICAL REVIEWS (2018)

添加到收藏夹

Article Chemistry, Physical

Quasi-Diabatic Representation for Nonadiabatic Dynamics Propagation

Arkajit Mandal et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

添加到收藏夹

Article Chemistry, Physical

Entangled Photonic-Nuclear Molecular Dynamics of LiF in Quantum Optical Cavities

Johan F. Triana et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

添加到收藏夹

Article Chemistry, Physical

TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers

Fahri Alkan et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

添加到收藏夹

Article Chemistry, Physical

Polariton-Assisted Singlet Fission in Acene Aggregates

Luis A. Martinez-Martinez et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

添加到收藏夹

Article Optics

Light-matter interaction in the long-wavelength limit: no ground-state without dipole self-energy

Vasil Rokaj et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2018)

添加到收藏夹

Article Multidisciplinary Sciences

Two-dimensional infrared spectroscopy of vibrational polaritons

Bo Xiang et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

Polariton chemistry: controlling molecular dynamics with optical cavities

Raphael F. Ribeiro et al.

CHEMICAL SCIENCE (2018)

添加到收藏夹

Article Multidisciplinary Sciences

Coherent exciton-vibrational dynamics and energy transfer in conjugated organics

Tammie R. Nelson et al.

NATURE COMMUNICATIONS (2018)

添加到收藏夹

Article Nanoscience & Nanotechnology

Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State

Johannes Flick et al.

ACS PHOTONICS (2018)

添加到收藏夹

Article Multidisciplinary Sciences

Suppression of photo-oxidation of organic chromophores by strong coupling to plasmonic nanoantennas

Battulga Munkhbat et al.

SCIENCE ADVANCES (2018)

添加到收藏夹

Review Chemistry, Multidisciplinary

From a quantum-electrodynamical light-matter description to novel spectroscopies

Michael Ruggenthaler et al.

NATURE REVIEWS CHEMISTRY (2018)

添加到收藏夹

Article Physics, Condensed Matter

Light-matter interactions via the exact factorization approach

Norah M. Hoffmann et al.

EUROPEAN PHYSICAL JOURNAL B (2018)

添加到收藏夹

Article Chemistry, Physical

Symmetric quasi-classical dynamics with quasi-diabatic propagation scheme

Juan Sebastian C. Sandoval et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers

Ruibin Liang et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

Density Functional Tight Binding for Quantum Plasmonics

Stefania D'Agostino et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

添加到收藏夹

Article Chemistry, Physical

Coherent Light Harvesting through Strong Coupling to Confined Light

Gerrit Groenhof et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

添加到收藏夹

Article Physics, Multidisciplinary

Cavity-Correlated Electron-Nuclear Dynamics from First Principles

Johannes Flick et al.

PHYSICAL REVIEW LETTERS (2018)

添加到收藏夹

Article Chemistry, Physical

NEXMD Modeling of Photoisomerization Dynamics of 4-Styrylquinoline

Andrew E. Sifain et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

添加到收藏夹

Article Chemistry, Physical

Let Digons be Bygones: The Fate of Excitons in Curved π-Systems

Dianelys Ondarse-Alvarez et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

添加到收藏夹

Article Multidisciplinary Sciences

Manipulating azobenzene photoisomerization through strong light-molecule coupling

J. Fregoni et al.

NATURE COMMUNICATIONS (2018)

添加到收藏夹

Article Materials Science, Multidisciplinary

Tensor network simulation of polaron-polaritons in organic microcavities

Javier del Pino et al.

PHYSICAL REVIEW B (2018)

添加到收藏夹

Article Optics

Cavity quantum electrodynamics in the nonperturbative regime

Daniele De Bernardis et al.

PHYSICAL REVIEW A (2018)

添加到收藏夹

Article Optics

Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling

Christian Schaefer et al.

PHYSICAL REVIEW A (2018)

添加到收藏夹

Review Nanoscience & Nanotechnology

Strong light-matter coupling in quantum chemistry and quantum photonics

Johannes Flick et al.

NANOPHOTONICS (2018)

添加到收藏夹

Article Optics

Breakdown of gauge invariance in ultrastrong-coupling cavity QED

Daniele De Bernardis et al.

PHYSICAL REVIEW A (2018)

添加到收藏夹

Article Chemistry, Physical

On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics

Stephen J. Cotton et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red

T. J. Zuehlsdorff et al.

JOURNAL OF CHEMICAL PHYSICS (2017)

添加到收藏夹

Article Chemistry, Physical

Multiscale Molecular Dynamics Simulations of Polaritonic Chemistry

Hoi Ling Luk et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems

Johannes Flick et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Kohn-Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

Tuomas P. Rossi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

添加到收藏夹

Article Chemistry, Physical

Plasmonic Nonlocal Response Effects on Dipole Decay Dynamics in the Weak- and Strong-Coupling Regimes

Radoslaw Jurga et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2017)

添加到收藏夹

Article Chemistry, Physical

Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence

Seung Kyu Min et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Unravelling the Roles of Size, Ligands, and Pressure in the Piezochromic Properties of CdS Nanocrystals

Niccolo R. C. Corsini et al.

NANO LETTERS (2017)

添加到收藏夹

Article Physics, Multidisciplinary

Many-Molecule Reaction Triggered by a Single Photon in Polaritonic Chemistry

Javier Galego et al.

PHYSICAL REVIEW LETTERS (2017)

添加到收藏夹

Editorial Material Multidisciplinary Sciences

Manipulating molecules with quantum light

Markus Kowalewski et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

添加到收藏夹

Article Multidisciplinary Sciences

Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry

Johannes Flick et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)

添加到收藏夹

Article Nanoscience & Nanotechnology

Dynamics of Strongly Coupled Modes between Surface Plasmon Polaritons and Photoactive Molecules: The Effect of the Stokes Shift

Svitlana Baieva et al.

ACS PHOTONICS (2017)

添加到收藏夹

Article Multidisciplinary Sciences

The quantum-optics Hamiltonian in the Multipolar gauge

Emmanuel Rousseau et al.

SCIENTIFIC REPORTS (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Temperature-Dependent Hole Transfer from Photoexcited Quantum Dots to Molecular Species: Evidence for Trap-Mediated Transfer

Jacob H. Olshansky et al.

ACS NANO (2017)

添加到收藏夹

Article Optics

Absorption and photoluminescence in organic cavity QED

Felipe Herrera et al.

PHYSICAL REVIEW A (2017)

添加到收藏夹

Article Materials Science, Multidisciplinary

Geometry dependence of surface lattice resonances in plasmonic nanoparticle arrays

R. Guo et al.

PHYSICAL REVIEW B (2017)

添加到收藏夹

Review Chemistry, Multidisciplinary

Hybrid Light-Matter States in a Molecular and Material Science Perspective

Thomas W. Ebbesen

ACCOUNTS OF CHEMICAL RESEARCH (2016)

添加到收藏夹

Review Chemistry, Multidisciplinary

Surface Chemistry of Semiconducting Quantum Dots: Theoretical Perspectives

Svetlana V. Kilina et al.

ACCOUNTS OF CHEMICAL RESEARCH (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Dynamics of Strong Coupling between J-Aggregates and Surface Plasmon Polaritons in Subwavelength Hole Arrays

Hai Wang et al.

ADVANCED FUNCTIONAL MATERIALS (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Ground-State Chemical Reactivity under Vibrational Coupling to the Vacuum Electromagnetic Field

Anoop Thomas et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)

添加到收藏夹

Review Chemistry, Physical

Understanding the Surface Hopping View of Electronic Transitions and Decoherence

Joseph E. Subotnik et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)

添加到收藏夹

Article Chemistry, Physical

Through space and through bridge channels of charge transfer at p-n nano-junctions: A DFT study

Naveen Dandu et al.

CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Nonadiabatic excited-state molecular dynamics: On-the-fly limiting of essential excited states

Tammie Nelson et al.

CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Multidisciplinary

Photoinduced Electron Transfer in Organic Solar Cells

Peng Song et al.

CHEMICAL RECORD (2016)

添加到收藏夹

Article Physics, Applied

Coexistence of strong and weak coupling in ZnO nanowire cavities

Tom Michalsky et al.

EUROPEAN PHYSICAL JOURNAL-APPLIED PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Novel photochemistry of molecular polaritons in optical cavities

Kochise Bennett et al.

FARADAY DISCUSSIONS (2016)

添加到收藏夹

Article Chemistry, Physical

Non-adiabatic dynamics of molecules in optical cavities

Markus Kowalewski et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

A new symmetrical quasi-classical model for electronically non-adiabatic processes: Application to the case of weak non-adiabatic coupling

Stephen J. Cotton et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Communication: GAIMS-Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes

Basile F. E. Curchod et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

添加到收藏夹

Article Chemistry, Physical

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps

Felix Plasser et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

添加到收藏夹

Article Chemistry, Physical

Solvent Effects on Electronic Excitations of an Organic Chromophore

T. J. Zuehlsdorff et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

添加到收藏夹

Article Chemistry, Physical

Quantum-Classical Nonadiabatic Dynamics: Coupled- vs Independent-Trajectory Methods

Federica Agostini et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

添加到收藏夹

Article Chemistry, Physical

Ultrafast Photodissociation Dynamics of Nitromethane

Tammie Nelson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2016)

添加到收藏夹

Article Chemistry, Physical

Cavity Femtochemistry: Manipulating Nonadiabatic Dynamics at Avoided Crossings

Markus Kowalewski et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

添加到收藏夹

Article Multidisciplinary Sciences

Single-molecule strong coupling at room temperature in plasmonic nanocavities

Rohit Chikkaraddy et al.

NATURE (2016)

添加到收藏夹

Review Chemistry, Physical

The road towards polaritonic devices

Daniele Sanvitto et al.

NATURE MATERIALS (2016)

添加到收藏夹

Article Physics, Multidisciplinary

Multiple Rabi Splittings under Ultrastrong Vibrational Coupling

Jino George et al.

PHYSICAL REVIEW LETTERS (2016)

添加到收藏夹

Article Physics, Multidisciplinary

Observation of Quantum Interferences via Light-Induced Conical Intersections in Diatomic Molecules

Adi Natan et al.

PHYSICAL REVIEW LETTERS (2016)

添加到收藏夹

Article Physics, Multidisciplinary

Cavity-Controlled Chemistry in Molecular Ensembles

Felipe Herrera et al.

PHYSICAL REVIEW LETTERS (2016)

添加到收藏夹

Article Multidisciplinary Sciences

Electron transfer across a thermal gradient

Galen T. Craven et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)

添加到收藏夹

Article Multidisciplinary Sciences

Single-molecule optomechanics in picocavities

Felix Benz et al.

SCIENCE (2016)

添加到收藏夹

Article Multidisciplinary Sciences

Spin-orbit coupling of light in asymmetric microcavities

L. B. Ma et al.

NATURE COMMUNICATIONS (2016)

添加到收藏夹

Article Multidisciplinary Sciences

Near-infrared exciton-polaritons in strongly coupled single-walled carbon nanotube microcavities

Arko Graf et al.

NATURE COMMUNICATIONS (2016)

添加到收藏夹

Article Multidisciplinary Sciences

Suppressing photochemical reactions with quantized light fields

Javier Galego et al.

NATURE COMMUNICATIONS (2016)

添加到收藏夹

Article Multidisciplinary Sciences

Vacuum Rabi splitting in a plasmonic cavity at the single quantum emitter limit

Kotni Santhosh et al.

NATURE COMMUNICATIONS (2016)

添加到收藏夹

Article Chemistry, Physical

Novel photochemistry of molecular polaritons in optical cavities

Kochise Bennett et al.

FARADAY DISCUSSIONS (2016)

添加到收藏夹

Review Chemistry, Multidisciplinary

The Requisite Electronic Structure Theory To Describe Photoexcited Nonadiabatic Dynamics: Nonadiabatic Derivative Couplings and Diabatic Electronic Couplings

Joseph E. Subotnik et al.

ACCOUNTS OF CHEMICAL RESEARCH (2015)

添加到收藏夹

Article Chemistry, Physical

First-order derivative couplings between excited states from adiabatic TDDFT response theory

Qi Ou et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Aqueous Photogeneration of H2 with CdSe Nanocrystals and Nickel Catalysts: Electron Transfer Dynamics

Cunming Liu et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2015)

添加到收藏夹

Article Optics

Dynamics and protecting of entanglement in two-level systems interacting with a dissipative cavity: the Gardiner-Collett approach

A. Nourmandipour et al.

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS (2015)

添加到收藏夹

Article Physics, Multidisciplinary

Quantum theory of collective strong coupling of molecular vibrations with a microcavity mode

Javier del Pino et al.

NEW JOURNAL OF PHYSICS (2015)

添加到收藏夹

Article Optics

Bloch-Siegert shift of the Rabi model

Yiying Yan et al.

PHYSICAL REVIEW A (2015)

添加到收藏夹

Article Physics, Multidisciplinary

Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory

Camilla Pellegrini et al.

PHYSICAL REVIEW LETTERS (2015)

添加到收藏夹

Article Multidisciplinary Sciences

Kohn-Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space

Johannes Flick et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)

添加到收藏夹

Article Multidisciplinary Sciences

Coherent coupling of molecular resonators with a microcavity mode

A. Shalabney et al.

NATURE COMMUNICATIONS (2015)

添加到收藏夹

Article Physics, Multidisciplinary

Ultrafast Polariton-Phonon Dynamics of Strongly Coupled Quantum Dot-Nanocavity Systems

Kai Mueller et al.

PHYSICAL REVIEW X (2015)

添加到收藏夹

Article Physics, Multidisciplinary

Cavity-Induced Modifications of Molecular Structure in the Strong-Coupling Regime

Javier Galego et al.

PHYSICAL REVIEW X (2015)

添加到收藏夹

Article Materials Science, Multidisciplinary

Waveguide-Plasmon Polariton Enhanced Photochemistry

Charlene Ng et al.

ADVANCED OPTICAL MATERIALS (2015)

添加到收藏夹

Article Education, Scientific Disciplines

Generalized coherent states

T. G. Philbin

AMERICAN JOURNAL OF PHYSICS (2014)

添加到收藏夹

Review Chemistry, Multidisciplinary

Biochemistry and Theory of Proton-Coupled Electron Transfer

Agostino Migliore et al.

CHEMICAL REVIEWS (2014)

添加到收藏夹

Article Chemistry, Physical

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

Felix Plasser et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

New tools for the systematic analysis and visualization of electronic excitations. II. Applications

Felix Plasser et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

添加到收藏夹

Article Chemistry, Physical

Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics

Linjun Wang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

添加到收藏夹

Article Chemistry, Multidisciplinary

Auger-Assisted Electron Transfer from Photoexcited Semiconductor Quantum Dots

Haiming Zhu et al.

NANO LETTERS (2014)

添加到收藏夹

Article Optics

Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory

Michael Ruggenthaler et al.

PHYSICAL REVIEW A (2014)

添加到收藏夹

Article Nanoscience & Nanotechnology

Photoinduced Charge Transfer in Donor-Acceptor (DA) Copolymer: Fullerene Bis-adduct Polymer Solar Cells

Tae Eui Kang et al.

ACS APPLIED MATERIALS & INTERFACES (2013)

添加到收藏夹

Review Chemistry, Physical

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

Scott Habershon et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 64 (2013)

添加到收藏夹

Article Chemistry, Physical

Polariton Dynamics under Strong Light-Molecule Coupling

Tal Schwartz et al.

CHEMPHYSCHEM (2013)

添加到收藏夹

Article Chemistry, Physical

Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electronically non-adiabatic processes

Stephen J. Cotton et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Communication: Nonadiabatic ring-polymer molecular dynamics

Jeremy O. Richardson et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Linear-scaling time-dependent density-functional theory in the linear response formalism

T. J. Zuehlsdorff et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

添加到收藏夹

Article Chemistry, Physical

Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations

Stephen J. Cotton et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2013)

添加到收藏夹

Article Chemistry, Physical

External Electric Field-Dependent Photoinduced Charge Transfer in a Donor-Acceptor System for an Organic Solar Cell

Peng Song et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

添加到收藏夹

Article Chemistry, Physical

Toward Ab Initio Optical Spectroscopy of the Fenna-Matthews-Olson Complex

Daniel J. Cole et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)

添加到收藏夹

Article Optics

Qudit quantum computation in the Jaynes-Cummings model

Brian Mischuck et al.

PHYSICAL REVIEW A (2013)

添加到收藏夹

Article Chemistry, Multidisciplinary

Modifying Chemical Landscapes by Coupling to Vacuum Fields

James A. Hutchison et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)

添加到收藏夹

Review Chemistry, Physical

Progress in Time-Dependent Density-Functional Theory

M. E. Casida et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 63 (2012)

添加到收藏夹

Review Chemistry, Multidisciplinary

Multireference Nature of Chemistry: The Coupled-Cluster View

Dmitry I. Lyakh et al.

CHEMICAL REVIEWS (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Proton-coupled electron transfer: classification scheme and guide to theoretical methods

Sharon Hammes-Schiffer

ENERGY & ENVIRONMENTAL SCIENCE (2012)

添加到收藏夹

Article Chemistry, Physical

Decoherence-induced surface hopping

Heather M. Jaeger et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Chemistry, Physical

Perspective: Nonadiabatic dynamics theory

John C. Tully

JOURNAL OF CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Nanoscience & Nanotechnology

Climbing the Jaynes-Cummings ladder by photon counting

Fabrice P. Laussy et al.

JOURNAL OF NANOPHOTONICS (2012)

添加到收藏夹

Article Chemistry, Physical

Semiempirical Hamiltonian for Simulation of Azobenzene Photochemistry

Teresa Cusati et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

添加到收藏夹

Article Chemistry, Physical

Control of 1,3-Cyclohexadiene Photoisomerization Using Light-Induced Conical Intersections

Jaehee Kim et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2012)

添加到收藏夹

Article Chemistry, Physical

Semi-classical path integral non-adiabatic dynamics: a partial linearized classical mapping Hamiltonian approach

Pengfei Huo et al.

MOLECULAR PHYSICS (2012)

添加到收藏夹

Article Chemistry, Physical

Geometric phase and gauge connection in polyatomic molecules

Curt Wittig

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

添加到收藏夹

Article Optics

Analytical solutions for the Rabi model

Lixian Yu et al.

PHYSICAL REVIEW A (2012)

添加到收藏夹

Article Optics

Exact solvability of the quantum Rabi model using Bogoliubov operators

Qing-Hu Chen et al.

PHYSICAL REVIEW A (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Coupled-cluster theory and its equation-of-motion extensions

Rodney J. Bartlett

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Review Chemistry, Multidisciplinary

Excited state coupled cluster methods

Kristian Sneskov et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

添加到收藏夹

Article Chemistry, Physical

Communication: Partial linearized density matrix dynamics for dissipative, non-adiabatic quantum evolution

Pengfei Huo et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Physical

A new approach to decoherence and momentum rescaling in the surface hopping algorithm

Joseph E. Subotnik et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

添加到收藏夹

Article Chemistry, Multidisciplinary

Gradients for Configuration Interaction Energies with Spin-Orbit Coupling in a Semiempirical Framework

Giovanni Granucci et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Article Physics, Multidisciplinary

Integrability of the Rabi Model

D. Braak

PHYSICAL REVIEW LETTERS (2011)

添加到收藏夹

Article Physics, Multidisciplinary

Reversible Switching of Ultrastrong Light-Molecule Coupling

T. Schwartz et al.

PHYSICAL REVIEW LETTERS (2011)

添加到收藏夹

Review Chemistry, Physical

The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics

Troy Van Voorhis et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

添加到收藏夹

Article Chemistry, Physical

Including quantum decoherence in surface hopping

Giovanni Granucci et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Review Chemistry, Physical

First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance

Robert Send et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Application of Grote-Hynes Theory to the Reaction Catalyzed by Thymidylate Synthase

Natalia Kanaan et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

添加到收藏夹

Article Chemistry, Physical

Unidirectional Energy Transfer in Conjugated Molecules: The Crucial Role of High-Frequency CC Bonds

S. Fernandez-Alberti et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)

添加到收藏夹

Article Physics, Multidisciplinary

Quantum dot Rabi rotations beyond the weak exciton-phonon coupling regime

Dara P. S. McCutcheon et al.

NEW JOURNAL OF PHYSICS (2010)

添加到收藏夹

Article Physics, Multidisciplinary

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

Ali Abedi et al.

PHYSICAL REVIEW LETTERS (2010)

添加到收藏夹

Article Physics, Multidisciplinary

Exciton-polariton Bose-Einstein condensation

Hui Deng et al.

REVIEWS OF MODERN PHYSICS (2010)

添加到收藏夹

Article Chemistry, Physical

Representation independent algorithms for molecular response calculations in time-dependent self-consistent field theories

Sergei Tretiak et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

添加到收藏夹

Article Multidisciplinary Sciences

Synthesizing arbitrary quantum states in a superconducting resonator

Max Hofheinz et al.

NATURE (2009)

添加到收藏夹

Review Chemistry, Physical

Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space

Anna I. Krylov

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)

添加到收藏夹

Article Chemistry, Physical

Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization

Joseph E. Subotnik et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

添加到收藏夹

Article Multidisciplinary Sciences

Generation of Fock states in a superconducting quantum circuit

Max Hofheinz et al.

NATURE (2008)

添加到收藏夹

Article Physics, Multidisciplinary

Generalized rotating-wave approximation for arbitrarily large coupling

E. K. Irish

PHYSICAL REVIEW LETTERS (2007)

添加到收藏夹

Article Optics

Microscopic derivation of the Jaynes-Cummings model with cavity losses

M. Scala et al.

PHYSICAL REVIEW A (2007)

添加到收藏夹

Article Chemistry, Multidisciplinary

Coupling between protein and reaction dynamics in enzymatic processes:: Application of Grote-Hynes theory to catechol O-methyltransferase

Maite Roca et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

添加到收藏夹

Article Materials Science, Multidisciplinary

Dynamics of a two-level system strongly coupled to a high-frequency quantum oscillator

EK Irish et al.

PHYSICAL REVIEW B (2005)

添加到收藏夹

Article Physics, Multidisciplinary

Photoinduced charge transfer across the interface between organic molecular crystals and polymers

V Podzorov et al.

PHYSICAL REVIEW LETTERS (2005)

添加到收藏夹

Article Chemistry, Physical

Complete basis set extrapolated potential energy, dipole, and polarizability surfaces of alkali halide ion-neutral weakly avoided crossings with and without applied electric fields

TJ Giese et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Chemistry, Physical

A study of the mode-selective trans-cis isomerization in HONO using ab initio methodology

F Richter et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

添加到收藏夹

Article Multidisciplinary Sciences

Strong coupling in a single quantum dot-semiconductor microcavity system

JP Reithmaier et al.

NATURE (2004)

添加到收藏夹

Review Chemistry, Multidisciplinary

Charge-transfer and energy-transfer processes in π-conjugated oligomers and polymers:: A molecular picture

JL Brédas et al.

CHEMICAL REVIEWS (2004)

添加到收藏夹

Article Chemistry, Physical

Natural transition orbitals

RL Martin

JOURNAL OF CHEMICAL PHYSICS (2003)

添加到收藏夹

Review Chemistry, Multidisciplinary

Density matrix analysis and simulation of electronic excitations in conjugated and aggregated molecules

S Tretiak et al.

CHEMICAL REVIEWS (2002)

添加到收藏夹

Article Chemistry, Physical

Prediction of ion channel transport from Grote-Hynes and Kramers theories

IS Tolokh et al.

MOLECULAR PHYSICS (2002)

添加到收藏夹

Article Materials Science, Multidisciplinary

Quantum dot cavity-QED in the presence of strong electron-phonon interactions

I Wilson-Rae et al.

PHYSICAL REVIEW B (2002)

添加到收藏夹

Review Physics, Multidisciplinary

Electronic excitations: density-functional versus many-body Green's-function approaches

G Onida et al.

REVIEWS OF MODERN PHYSICS (2002)

添加到收藏夹

Article Chemistry, Physical

Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations

M Tommasini et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2001)

添加到收藏夹

Article Chemistry, Physical

Adiabatic approach for ultrafast quantum dynamics mediated by simultaneously active conical intersections

A Hofmann et al.

CHEMICAL PHYSICS LETTERS (2001)

添加到收藏夹

Article Chemistry, Multidisciplinary

Conformational gating of long distance electron transfer through wire-like bridges in donor-bridge-acceptor molecules

WB Davis et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

添加到收藏夹

Article Chemistry, Physical

Direct semiclassical simulation of photochemical processes with semiempirical wave functions

G Granucci et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

添加到收藏夹

Article Optics

Quantized mode of a leaky cavity

SM Dutra et al.

PHYSICAL REVIEW A (2000)

添加到收藏夹

Article Optics

Derivation of a Hamiltonian for photon decay in a cavity

SM Dutra et al.

JOURNAL OF OPTICS B-QUANTUM AND SEMICLASSICAL OPTICS (2000)

添加到收藏夹

Article Chemistry, Physical

Molecular gradients for semiempirical CI wavefunctions with floating occupation molecular orbitals

G Granucci et al.

CHEMICAL PHYSICS LETTERS (2000)

添加到收藏夹

Review Chemistry, Physical

Ab initio multiple spawning:: Photochemistry from first principles quantum molecular dynamics

M Ben-Nun et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2000)

添加到收藏夹

Article Multidisciplinary Sciences

Photon-mediated hybridization of Frenkel excitons in organic semiconductor microcavities

DG Lidzey et al.

SCIENCE (2000)

添加到收藏夹

Article Chemistry, Physical

Density-matrix representation of nonadiabatic couplings in time-dependent density functional (TDDFT) theories

V Chernyak et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.