4.4 Article

FCclasses3: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation

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

Understanding excited state properties of host materials in OLEDs: simulation of absorption spectrum of amorphous 4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP)

Samaneh Inanlou et al.

Summary: In this study, the absorption spectra of CBP in gas and condensed phases were simulated using the TD-LC-DFTB method. The accuracy of the computed spectra was verified by comparing with experimental results. Static and dynamic disorders play a crucial role in accurately calculating absorption spectra, and a reasonable structural model is important for representing these disorders.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)

Article Chemistry, Physical

How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach

Alekos Segalina et al.

Summary: In this article, a mixed quantum-classical dynamical approach is presented for computing vibronic absorption spectra of molecular aggregates and their nonadiabatic dynamics. The method takes into account the coupling between local excitations (LE) and charge-transfer (CT) states and is based on an adiabatic separation between the soft and stiff degrees of freedom. The soft degrees of freedom are sampled using classical molecular dynamics, while the quantum dynamics of wave packets on the coupled potential energy surfaces of the LE and CT states are computed using the multiconfiguration time-dependent Hartree method. The method is applied to a perylene diimide dimer in acetonitrile and water solutions and accurately reproduces the changes in the absorption spectrum upon aggregation.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

Article Chemistry, Multidisciplinary

The ezSpectra suite: An easy-to-use toolkit for spectroscopy modeling

Samer Gozem et al.

Summary: A molecule's spectrum serves as a unique fingerprint encoding information about its structure and electronic properties, acting as a molecular ID. Quantum chemistry calculations play a crucial role in interpreting spectra, but modeling the spectra often requires additional steps considering electronic and nuclear degrees of freedom and experimental specifics. The ezSpectra suite, comprising ezFCF and ezDyson, offers tools for calculating Franck-Condon factors and absolute cross-sections for various processes.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

Article Chemistry, Multidisciplinary

Software update: The ORCA program system-Version 5.0

Frank Neese

Summary: The latest version 5.0 of the ORCA quantum chemistry program suite represents a significant improvement in performance, numerical robustness, functionality, and user friendliness.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

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)

Article Spectroscopy

Ultraviolet resonance Raman spectroscopy of anthracene: Experiment and theory

Tim Holtum et al.

Summary: Ultraviolet resonance Raman (UVRR) scattering is a highly sensitive and selective vibrational spectroscopic technique with a broad range of applications. The interpretation of experimental UVRR spectra requires comparison with theoretical UVRR spectra computed by electronic structure calculations. Anthracene serves as an ideal model system for such comparisons.

JOURNAL OF RAMAN SPECTROSCOPY (2021)

Article Chemistry, Physical

A computational study of the vibronic effects on the electronic spectra and the photophysics of aza[7]helicene

Yanli Liu et al.

Summary: The computational study focused on vibronic effects of aza[7]helicene reveals the importance of intersystem crossings in limiting fluorescence, with the calculated quantum yield matching experimental results. Spin-orbit coupling and vibronic effects are shown to play a significant role in this process.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Article Computer Science, Interdisciplinary Applications

QUANTICS: A general purpose package for QUANTUM molecular dynamics simulations

G. A. Worth

COMPUTER PHYSICS COMMUNICATIONS (2020)

Article Chemistry, Physical

PSI4 1.4: Open-source software for high-throughput quantum chemistry

Daniel G. A. Smith et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

The Molpro quantum chemistry package

Hans-Joachim Werner et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Efficient simulation of overtones and combination bands in resonant Raman spectra

Bernardo de Souza et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

Article Chemistry, Physical

Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra

Shaohong L. Li et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

General formulation of vibronic spectroscopy in internal coordinates

Alberto Baiardi et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Revisiting Vertical Models To Simulate the Line Shape of Electronic Spectra Adopting Cartesian and Internal Coordinates

Javier Cerezo et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Review Chemistry, Multidisciplinary

Going beyond the vertical approximation with time-dependent density functional theory

Fabrizio Santoro et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2016)

Article Chemistry, Physical

Accurate Simulation of Resonance-Raman Spectra of Flexible Molecules: An Internal Coordinates Approach

Alberto Baiardi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Anharmonic Franck-Condon Factors for the (X)over-tilde2B1 ← (X)over-tilde1A1 Photoionization of Ketene

Guntram Rauhut

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

Article Optics

Boson sampling for molecular vibronic spectra

Joonsuk Huh et al.

NATURE PHOTONICS (2015)

Article Chemistry, Multidisciplinary

Mixed IR/Vis Two-Dimensional Spectroscopy: Chemical Exchange beyond the Vibrational Lifetime and Sub-ensemble Selective Photochemistry

Luuk J. G. W. van Wilderen et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)

Article Chemistry, Physical

Time-dependent approach to spin-vibronic coupling: Implementation and assessment

Mihajlo Etinski et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

Vibronic spectra of the p-benzoquinone radical anion and cation: a matrix isolation and computational study

Krzysztof Piech et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Chemistry, Multidisciplinary

The Dalton quantum chemistry program system

Kestutis Aidas et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Article Chemistry, Physical

Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures

Javier Cerezo et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene

Na Lin et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects

Alberto Baiardi et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Physical

Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra

Francisco Jose Avila Ferrer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Franck-Condon factors in curvilinear coordinates: the photoelectron spectrum of ammonia

Amedeo Capobianco et al.

THEORETICAL CHEMISTRY ACCOUNTS (2012)

Article Chemistry, Physical

The temperature dependence of radiationless transition rates from ab initio computations

Raffaele Borrelli et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

Article Chemistry, Physical

Computational Approach to the Study of the Lineshape of Absorption and Electronic Circular Dichroism Spectra

Fabrizio Santoro et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Article Chemistry, Physical

General Approach to Compute Vibrationally Resolved One-Photon Electronic Spectra

Julien Bloino et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Multidisciplinary

cclib: A library for package-independent computational chemistry algorithms

Noel M. O'Boyle et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Physical

Vibronic transitions in large molecular systems: Rigorous prescreening conditions for Franck-Condon factors

H. -C. Jankowiak et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution

Fabrizio Santoro et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

Article Chemistry, Physical

Harmonic theory of thermal two-photon absorption in benzene

ML Zhang et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

Article Chemistry, Physical

Density functional calculations of the vibronic structure of electronic absorption spectra

M Dierksen et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Simulations of vibronic profiles in two-photon absorption

P Macak et al.

CHEMICAL PHYSICS LETTERS (2000)

Review Physics, Multidisciplinary

The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets

MH Beck et al.

PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2000)