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。Ultrafast charge transfer in a nonfullerene all-small-molecule organic solar cell: a nonadiabatic dynamics simulation with optimally tuned range-separated functional
Dan Mao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2022)
Multifunctional Features of Organic Charge-Transfer Complexes: Advances and Perspectives
Wei Wang et al.
CHEMISTRY-A EUROPEAN JOURNAL (2021)
Chemical Bonding as a New Avenue for Controlling Excited-State Properties and Excitation Energy-Transfer Processes in Zinc Phthalocyanine-Fullerene Dyads
Zi-Wen Li et al.
CHEMISTRY-A EUROPEAN JOURNAL (2021)
Excitation Wavelength-Dependent Charge Generation Dynamics in a Nonfullerene Organic Solar Cell Interface
Dong-Hui Xu et al.
SOLAR RRL (2021)
Free Charge Carriers in Homo-Sorted p-Stacks of Donor-Acceptor Conjugates
Meera Madhu et al.
CHEMICAL REVIEWS (2021)
Organic thermally activated delayed fluorescence (TADF) compounds used in photocatalysis
Megan Amy Bryden et al.
CHEMICAL SOCIETY REVIEWS (2021)
Donor-Acceptor-Conjugated Polymer for High-Performance Organic Field-Effect Transistors: A Progress Report
Minjun Kim et al.
ADVANCED FUNCTIONAL MATERIALS (2020)
Performance of Range Separated Density Functional in Solvent Continuum: Tuning Long-range Hartree-Fock Exchange for Improved Orbital Energies
Abhijit Boruah et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kuehne et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity
Zeyu Liu et al.
CARBON (2020)
Nonadiabatic Exciton and Charge Separation Dynamics at Interfaces of Zinc Phthalocyanine and Fullerene: Orientation Does Matter
Xiang-Yang Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Effects of the relative position and number of donors and acceptors on the properties of TADF materials
Feng-Ming Xie et al.
JOURNAL OF MATERIALS CHEMISTRY C (2020)
Critical review of the molecular design progress in non-fullerene electron acceptors towards commercially viable organic solar cells
Andrew Wadsworth et al.
CHEMICAL SOCIETY REVIEWS (2019)
Phthalocyanines for dye-sensitized solar cells
Maxence Urbani et al.
COORDINATION CHEMISTRY REVIEWS (2019)
Recent Advances, Design Guidelines, and Prospects of All-Polymer Solar Cells
Changyeon Lee et al.
CHEMICAL REVIEWS (2019)
Exploration of Near-Infrared Organic Photodetectors
Qingyuan Li et al.
CHEMISTRY OF MATERIALS (2019)
Directly Linked Zinc Phthalocyanine-Perylenediimide Dyads and a Triad for Ultrafast Charge Separation
Nathalie Zink-Lorre et al.
CHEMISTRY-A EUROPEAN JOURNAL (2019)
Photoinduced Carrier Dynamics at the Interface of Pentacene and Molybdenum Disulfide
Xiao-Ying Xie et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2019)
Development of Organic Semiconductor Photodetectors: From Mechanism to Applications
Dezhi Yang et al.
ADVANCED OPTICAL MATERIALS (2019)
Charge-transfer electronic states in organic solar cells
Veaceslav Coropceanu et al.
NATURE REVIEWS MATERIALS (2019)
Phthalocyanines as medicinal photosensitizers: Developments in the last five years
Xingshu Li et al.
COORDINATION CHEMISTRY REVIEWS (2019)
Donor-acceptor substituted 1,8-naphthalimides: design, synthesis, and structure-property relationship
Madhurima Poddar et al.
JOURNAL OF MATERIALS CHEMISTRY C (2019)
Dielectric Screening Meets Optimally Tuned Density Functionals
Leeor Kronik et al.
ADVANCED MATERIALS (2018)
Organic Photovoltaics over Three Decades
Olle Inganaes
ADVANCED MATERIALS (2018)
Design of a New Fused-Ring Electron Acceptor with Excellent Compatibility to Wide-Bandgap Polymer Donors for High-Performance Organic Photovoltaics
Wenrui Liu et al.
ADVANCED MATERIALS (2018)
Early-Time Excited-State Relaxation Dynamics of Iridium Compounds: Distinct Roles of Electron and Hole Transfer
Xiang-Yang Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Photoinduced relaxation dynamics of nitrogen-capped silicon nanoclusters: a TD-DFT study
Xiang-Yang Liu et al.
MOLECULAR PHYSICS (2018)
Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis
Zhaosheng Zhang et al.
NANO LETTERS (2018)
Organic Light-Emitting Diodes Based on Imidazole Semiconductors
Wen-Cheng Chen et al.
ADVANCED OPTICAL MATERIALS (2018)
Nonadiabatic dynamics simulations on internal conversion and intersystem crossing processes in gold(i) compounds
Xiang-Yang Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Rational design strategies for electron-deficient semiconducting polymers in ambipolar/n-channel organic transistors and all-polymer solar cells
Yang Wang et al.
JOURNAL OF MATERIALS CHEMISTRY C (2018)
Light Harvesting for Organic Photovoltaics
Gordon J. Hedley et al.
CHEMICAL REVIEWS (2017)
Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional
Zilong Zheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
A Multidimensional View of Charge Transfer Excitons at Organic Donor-Acceptor Interfaces
Ti Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Sulfur Adatom and Vacancy Accelerate Charge Recombination in MoS2 but by Different Mechanisms: Time-Domain Ab Initio Analysis
Linqiu Li et al.
NANO LETTERS (2017)
Solvent-dependent photo-induced dynamics in a non-rigidly linked zinc phthalocyanine-perylenediimide dyad probed using ultrafast spectroscopy
Bryan Kudisch et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Design of Donor Polymers with Strong Temperature-Dependent Aggregation Property for Efficient Organic Photovoltaics
Huawei Hu et al.
ACCOUNTS OF CHEMICAL RESEARCH (2017)
Organic Donor-Acceptor Complexes as Novel Organic Semiconductors
Jing Zhang et al.
ACCOUNTS OF CHEMICAL RESEARCH (2017)
High-Performance Solution-Processed Non-Fullerene Organic Solar Cells Based on Selenophene-Containing Perylene Bisimide Acceptor
Dong Meng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Electron Delocalization in Perylene Diimide Helicenes
Nathaniel J. Schuster et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Charge Generation Pathways in Organic Solar Cells: Assessing the Contribution from the Electron Acceptor
Dani M. Stoltzfus et al.
CHEMICAL REVIEWS (2016)
Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach
Haitao Sun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model
Zilong Zheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
What Controls the Rate of Ultrafast Charge Transfer and Charge Separation Efficiency in Organic Photovoltaic Blends
Andreas C. Jakowetz et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Fast charge separation in a non-fullerene organic solar cell with a small driving force
Jing Liu et al.
NATURE ENERGY (2016)
Reliable Prediction with Tuned Range-Separated Functionals of the Singlet-Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence
Haitao Sun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Fast Numerical Evaluation of Time-Derivative Nonadiabatic Couplings for Mixed Quantum-Classical Methods
Ilya G. Ryabinkin et al.
Journal of Physical Chemistry Letters (2015)
A Star-Shaped Perylene Diimide Electron Acceptor for High-Performance Organic Solar Cells
Yuze Lin et al.
ADVANCED MATERIALS (2014)
Perylene-Diimide Based Non-Fullerene Solar Cells with 4.34% Efficiency through Engineering Surface Donor/Acceptor Compositions
Zhenhuan Lu et al.
CHEMISTRY OF MATERIALS (2014)
Recent progress in organic photovoltaics: device architecture and optical design
Weiran Cao et al.
ENERGY & ENVIRONMENTAL SCIENCE (2014)
Generalized trajectory surface-hopping method for internal conversion and intersystem crossing
Ganglong Cui et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning
Thiago B. de Queiroz et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory
Haitao Sun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface
Alexey V. Akimov et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Efficient charge generation by relaxed charge-transfer states at organic interfaces
Koen Vandewal et al.
NATURE MATERIALS (2014)
Coherent ultrafast charge transfer in an organic photovoltaic blend
Sarah Maria Falke et al.
SCIENCE (2014)
A Potential Perylene Diimide Dimer-Based Acceptor Material for Highly Efficient Solution-Processed Non-Fullerene Organic Solar Cells with 4.03% Efficiency
Xin Zhang et al.
ADVANCED MATERIALS (2013)
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
Alexey V. Akimov et al.
CHEMICAL REVIEWS (2013)
TD-DFT benchmarks: A review
Adele D. Laurent et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
Alexey V. Akimov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Ultrafast Charge Separation in Organic Photovoltaics Enhanced by Charge Delocalization and Vibronically Hot Exciton Dissociation
Hiroyuki Tamura et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics
Askat E. Jailaubekov et al.
NATURE MATERIALS (2013)
Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation
Monika Srebro et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
Leeor Kronik et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Ab Initio Calculation of the Electronic Absorption of Functionalized Octahedral Silsesquioxanes via Time-Dependent Density Functional Theory with Range-Separated Hybrid Functionals
Heidi Phillips et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Light harvesting zinc naphthalocyanine-perylenediimide supramolecular dyads: long-lived charge-separated states in nonpolar media
Mohamed E. El-Khouly et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW LETTERS (2012)
The Role of Driving Energy and Delocalized States for Charge Separation in Organic Semiconductors
Artem A. Bakulin et al.
SCIENCE (2012)
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
Rachel Crespo-Otero et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
Synthesis and Photophysics of Silicon Phthalocyanine-Perylenebisimide Triads Connected through Rigid and Flexible Bridges
F. Javier Cespedes-Guirao et al.
CHEMISTRY-A EUROPEAN JOURNAL (2011)
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
Thomas Koerzdoerfer et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals
Ulrike Salzner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Including quantum decoherence in surface hopping
Giovanni Granucci et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The UV absorption of nucleobases: semi-classical ab initio spectra simulations
Mario Barbatti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
Tamar Stein et al.
PHYSICAL REVIEW LETTERS (2010)
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
Tamar Stein et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Time-dependent density-functional theory for molecules and molecular solids
Mark E. Casida
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
Phthalocyanines: From outstanding electronic properties to emerging applications
Christian G. Claessens et al.
CHEMICAL RECORD (2008)
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Phthalocyanines: old dyes, new materials. Putting color in nanotechnology
Gema de la Torre et al.
CHEMICAL COMMUNICATIONS (2007)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Long-lived charge-transfer states in compact donor-acceptor dyads
JW Verhoeven et al.
CHEMPHYSCHEM (2005)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
M Krack
THEORETICAL CHEMISTRY ACCOUNTS (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Density functional theory with correct long-range asymptotic behavior
R Baer et al.
PHYSICAL REVIEW LETTERS (2005)
Ultrafast aggregate-to-aggregate energy transfer within self-assembled light-harvesting columns of zinc phthalocyanine tetrakis(perylenediimide)
XY Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
分享论文
