标题
Modeling Excited States of Molecular Organic Aggregates for Optoelectronics
作者
关键词
-
出版物
Annual Review of Physical Chemistry
Volume 74, Issue 1, Pages 547-571
出版商
Annual Reviews
发表日期
2023-02-16
DOI
10.1146/annurev-physchem-102822-100945
参考文献
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Charge Transport in Organic Semiconductors: The Perspective from Nonadiabatic Molecular Dynamics
- (2022) Samuele Giannini et al. ACCOUNTS OF CHEMICAL RESEARCH
- Diabatic States of Molecules
- (2022) Yinan Shu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Emission Quenching in Tetraphenylfuran Crystal: Why This Propeller-Shaped Molecule Does Not Emit in the Condensed Phase
- (2022) Ljiljana Stojanović et al. MOLECULES
- Organic materials repurposing, a data set for theoretical predictions of new applications for existing compounds
- (2022) Ömer H. Omar et al. Scientific Data
- Predicting the future of excitation energy transfer in light-harvesting complex with artificial intelligence-based quantum dynamics
- (2022) Arif Ullah et al. Nature Communications
- Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
- (2022) Samuele Giannini et al. Nature Communications
- Hybrid Quantum-Classical Boson Sampling Algorithm for Molecular Vibrationally Resolved Electronic Spectroscopy with Duschinsky Rotation and Anharmonicity
- (2022) Yuanheng Wang et al. Journal of Physical Chemistry Letters
- Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree
- (2022) Wei-Tao Peng et al. Journal of Physical Chemistry Letters
- Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals
- (2021) Miguel Rivera et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Quantum Dynamics of Exciton Transport and Dissociation in Multichromophoric Systems
- (2021) Wjatscheslaw Popp et al. Annual Review of Physical Chemistry
- Understanding and Controlling Intersystem Crossing in Molecules
- (2021) Christel M. Marian Annual Review of Physical Chemistry
- Clusteroluminescence from Cluster Excitons in Small Heterocyclics Free of Aromatic Rings
- (2021) Benzhao He et al. Advanced Science
- Nonadiabatic Dynamics with Coupled Trajectories
- (2021) Carlotta Pieroni et al. Journal of Chemical Theory and Computation
- Unveiling the spatial distribution of molecular coherences at conical intersections by covariance X-ray diffraction signals
- (2021) Stefano M. Cavaletto et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Molecular excited states through a machine learning lens
- (2021) Pavlo O. Dral et al. Nature Reviews Chemistry
- Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory
- (2021) Neepa T. Maitra Annual Review of Physical Chemistry
- Evaluating the Electronic Structure of Coexisting Excitonic and Multiexcitonic States in Periodic Systems: Significance for Singlet Fission
- (2021) Xiaoyu Xie et al. Journal of Chemical Theory and Computation
- Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems
- (2021) Pavlo Golub et al. Journal of Chemical Theory and Computation
- Surface Hopping Dynamics with the Frenkel Exciton Model in a Semiempirical Framework
- (2021) Eduarda Sangiogo Gil et al. Journal of Chemical Theory and Computation
- Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
- (2021) William Dawson et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Aggregation-induced emission luminogen with excellent triplet–triplet upconversion efficiency for highly efficient non-doped blue organic light-emitting diodes
- (2021) Pengbo Han et al. Materials Horizons
- Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
- (2020) WooSeok Jeong et al. Journal of Chemical Theory and Computation
- fromage : A library for the study of molecular crystal excited states at the aggregate scale
- (2020) Miguel Rivera et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences
- (2020) Leighton O. Jones et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Influence of energy gap between charge-transfer and locally excited states on organic long persistence luminescence
- (2020) Zesen Lin et al. Nature Communications
- Understanding and Designing Thermally Activated Delayed Fluorescence Emitters: Beyond the Energy Gap Approximation
- (2020) Julien Eng et al. CHEMICAL RECORD
- Designing Singlet Fission Candidates from Donor–Acceptor Copolymers
- (2020) J. Terence Blaskovits et al. CHEMISTRY OF MATERIALS
- First-principles quantum and quantum-classical simulations of exciton diffusion in semiconducting polymer chains at finite temperature
- (2020) Rainer Hegger et al. Journal of Chemical Theory and Computation
- Quantum embedding electronic structure methods
- (2020) Adam Wasserman et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- The Mechanics of the Bicycle Pedal Photoisomerization in Crystalline cis,cis-1,4-Diphenyl-1,3-butadiene
- (2020) Cody R. Aldaz et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Kinetic Monte Carlo Study of Triplet-Triplet Annihilation in Conjugated Luminescent Materials
- (2020) Rishabh Saxena et al. Physical Review Applied
- Intermolecular vibrations mediate ultrafast singlet fission
- (2020) Hong-Guang Duan et al. Science Advances
- Machine Learning for Electronically Excited States of Molecules
- (2020) Julia Westermayr et al. CHEMICAL REVIEWS
- Temperature effects on singlet fission dynamics mediated by a conical intersection
- (2020) Kewei Sun et al. JOURNAL OF CHEMICAL PHYSICS
- Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases
- (2020) James A. Green et al. Journal of Chemical Theory and Computation
- Intermolecular conical intersections in molecular aggregates
- (2020) Antonietta De Sio et al. Nature Nanotechnology
- Recent Advancement and the Future of Organic Emitters: TADF- and RTP-Active Multifunctional Organic Materials
- (2019) Przemyslaw Data et al. Chemistry-An Asian Journal
- Ultrafast Energy Transfer in Excitonically Coupled Molecules Induced by a Nonlocal Peierls Phonon
- (2019) Hong-Guang Duan et al. Journal of Physical Chemistry Letters
- Simulation of Impulsive Vibrational Spectroscopy
- (2019) Federico J. Hernández et al. JOURNAL OF PHYSICAL CHEMISTRY A
- ONIOM(QM:QM′) Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals
- (2019) Miguel Rivera et al. Journal of Chemical Theory and Computation
- Photophysics of Molecular Aggregates from Excited State Diabatization
- (2019) Abel Carreras et al. Journal of Chemical Theory and Computation
- Reference Energies for Double Excitations
- (2019) Pierre-François Loos et al. Journal of Chemical Theory and Computation
- Extracting Design Principles for Efficient Thermally Activated Delayed Fluorescence (TADF) from a Simple Four-State Model
- (2019) Piotr de Silva et al. CHEMISTRY OF MATERIALS
- Quantum localization and delocalization of charge carriers in organic semiconducting crystals
- (2019) Samuele Giannini et al. Nature Communications
- Triplet–triplet upconversion enhanced by spin–orbit coupling in organic light-emitting diodes
- (2019) Ryota Ieuji et al. Nature Communications
- Enhancing Ultralong Organic Phosphorescence by Effective π-Type Halogen Bonding
- (2018) Suzhi Cai et al. ADVANCED FUNCTIONAL MATERIALS
- The theory of thermally activated delayed fluorescence for organic light emitting diodes
- (2018) T. J. Penfold et al. CHEMICAL COMMUNICATIONS
- Spin-Vibronic Mechanism for Intersystem Crossing
- (2018) Thomas J. Penfold et al. CHEMICAL REVIEWS
- Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics
- (2018) Rachel Crespo-Otero et al. CHEMICAL REVIEWS
- Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer
- (2018) Nicholas J. Hestand et al. CHEMICAL REVIEWS
- Theoretical Modeling of Singlet Fission
- (2018) David Casanova CHEMICAL REVIEWS
- Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional
- (2018) Arun K. Manna et al. Journal of Chemical Theory and Computation
- Twisted Molecular Structure on Tuning Ultralong Organic Phosphorescence
- (2018) Chen Sun et al. Journal of Physical Chemistry Letters
- Fully Atomistic Real-Time Simulations of Transient Absorption Spectroscopy
- (2018) Franco P. Bonafé et al. Journal of Physical Chemistry Letters
- Dynamics of recombination via conical intersection in a semiconductor nanocrystal
- (2018) Wei-Tao Peng et al. Chemical Science
- Thermally Activated Delayed Fluorescence (TADF) Path toward Efficient Electroluminescence in Purely Organic Materials: Molecular Level Insight
- (2018) Xian-Kai Chen et al. ACCOUNTS OF CHEMICAL RESEARCH
- Combining Wave Function Methods with Density Functional Theory for Excited States
- (2018) Soumen Ghosh et al. CHEMICAL REVIEWS
- Achieving Efficient Triplet Exciton Utilization with Large ΔEST and Nonobvious Delayed Fluorescence by Adjusting Excited State Energy Levels
- (2018) Lin Gan et al. Journal of Physical Chemistry Letters
- A facile strategy for realizing room temperature phosphorescence and single molecule white light emission
- (2018) Jianguo Wang et al. Nature Communications
- Exploring Potential Energy Surfaces for Aggregation‐Induced Emission ‐ from Solution to Crystal
- (2018) Lluís Blancafort et al. Chemistry-An Asian Journal
- Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme
- (2018) Maximilian F. S. J. Menger et al. Journal of Chemical Theory and Computation
- Coupling to Charge Transfer States is the Key to Modulate the Optical Bands for Efficient Light Harvesting in Purple Bacteria
- (2018) Lorenzo Cupellini et al. Journal of Physical Chemistry Letters
- The DFT/MRCI method
- (2018) Christel M. Marian et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- An Ab Initio Exciton Model Including Charge-Transfer Excited States
- (2017) Xin Li et al. Journal of Chemical Theory and Computation
- How Inter- and Intramolecular Processes Dictate Aggregation-Induced Emission in Crystals Undergoing Excited-State Proton Transfer
- (2017) Michael Dommett et al. Journal of Physical Chemistry Letters
- Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence
- (2017) Seung Kyu Min et al. Journal of Physical Chemistry Letters
- Up-Conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States
- (2017) Pralok K. Samanta et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model
- (2017) Aaron Sisto et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Excited-State Properties of Molecular Solids from First Principles
- (2016) Leeor Kronik et al. Annual Review of Physical Chemistry
- Organic Optoelectronic Materials: Mechanisms and Applications
- (2016) Oksana Ostroverkhova CHEMICAL REVIEWS
- Quasi-Particle Self-Consistent GW for Molecules
- (2016) F. Kaplan et al. Journal of Chemical Theory and Computation
- Automated Selection of Active Orbital Spaces
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- Diabatization for Time-Dependent Density Functional Theory: Exciton Transfers and Related Conical Intersections
- (2016) Hiroyuki Tamura JOURNAL OF PHYSICAL CHEMISTRY A
- Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
- (2016) Rafael Gómez-Bombarelli et al. NATURE MATERIALS
- Mechanism of Intersystem Crossing of Thermally Activated Delayed Fluorescence Molecules
- (2015) Toshinari Ogiwara et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Stabilizing triplet excited states for ultralong organic phosphorescence
- (2015) Zhongfu An et al. NATURE MATERIALS
- Evidence for conical intersection dynamics mediating ultrafast singlet exciton fission
- (2015) Andrew J. Musser et al. Nature Physics
- First-Principles Quantum Dynamics of Singlet Fission: Coherent versus Thermally Activated Mechanisms Governed by MolecularπStacking
- (2015) Hiroyuki Tamura et al. PHYSICAL REVIEW LETTERS
- Dynamics of the Excitonic Coupling in Organic Crystals
- (2015) Juan Aragó et al. PHYSICAL REVIEW LETTERS
- Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer
- (2015) Rachel Crespo-Otero et al. Chemical Science
- Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework
- (2014) Aaron Sisto et al. ACCOUNTS OF CHEMICAL RESEARCH
- Restriction of Intramolecular Motions: The General Mechanism behind Aggregation-Induced Emission
- (2014) Nelson L. C. Leung et al. CHEMISTRY-A EUROPEAN JOURNAL
- Microscopic theory of singlet exciton fission. III. Crystalline pentacene
- (2014) Timothy C. Berkelbach et al. JOURNAL OF CHEMICAL PHYSICS
- Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
- (2014) Adrian F. Morrison et al. Journal of Chemical Theory and Computation
- Nonadiabatic Dynamics of Charge Transfer and Singlet Fission at the Pentacene/C60 Interface
- (2014) Alexey V. Akimov et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A transferable model for singlet-fission kinetics
- (2014) Shane R. Yost et al. Nature Chemistry
- Photo-stability of peptide-bond aggregates: N-methylformamide dimers
- (2014) Rachel Crespo-Otero et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene
- (2013) Quansong Li et al. CHEMICAL COMMUNICATIONS
- Theory and calculation for the electronic coupling in excitation energy transfer
- (2013) Zhi-Qiang You et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange
- (2013) Timothy C. Berkelbach et al. JOURNAL OF CHEMICAL PHYSICS
- Ultrahigh Efficiency Fluorescent Single and Bi-Layer Organic Light Emitting Diodes: The Key Role of Triplet Fusion
- (2012) Chien-Jung Chiang et al. ADVANCED FUNCTIONAL MATERIALS
- The Golden Rule. Application for fun and profit in electron transfer, energy transfer, and excited-state decay
- (2012) Akitaka Ito et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Constrained Density Functional Theory
- (2011) Benjamin Kaduk et al. CHEMICAL REVIEWS
- Progress and Challenges in the Calculation of Electronic Excited States
- (2011) Leticia González et al. CHEMPHYSCHEM
- Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors
- (2011) Seth Difley et al. Journal of Chemical Theory and Computation
- Spin-orbit coupling and intersystem crossing in molecules
- (2011) Christel M. Marian Wiley Interdisciplinary Reviews-Computational Molecular Science
- Theory of Excited State Decays and Optical Spectra: Application to Polyatomic Molecules
- (2010) Yingli Niu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Singlet fission in pentacene through multi-exciton quantum states
- (2010) Paul M. Zimmerman et al. Nature Chemistry
- Molecular Understanding of Organic Solar Cells: The Challenges
- (2009) Jean-Luc Brédas et al. ACCOUNTS OF CHEMICAL RESEARCH
- Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
- (2009) Tamar Stein et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Triplet states in organic semiconductors
- (2009) A. Köhler et al. MATERIALS SCIENCE & ENGINEERING R-REPORTS
- On the efficiency limit of triplet–triplet annihilation for photochemical upconversion
- (2009) Yuen Yap Cheng et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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