Excited state diabatization on the cheap using DFT: Photoinduced electron and hole transfer

Regioselective Ultrafast Photoinduced Electron Transfer from Naphthols to Halocarbon Solvents

(2019) Subhajyoti Chaudhuri et al.   Journal of Physical Chemistry Letters

Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals

(2019) Yuezhi Mao et al.   JOURNAL OF CHEMICAL PHYSICS

Simple Models for Difficult Electronic Excitations

(2018) Giuseppe M. J. Barca et al.   Journal of Chemical Theory and Computation

Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems

(2018) Takatoshi Fujita et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values

(2016) Christoph Schober et al.   JOURNAL OF CHEMICAL PHYSICS

Multistate Density Functional Theory for Effective Diabatic Electronic Coupling

(2016) Haisheng Ren et al.   Journal of Physical Chemistry Letters

Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

(2016) Paul R. Horn et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Joseph E. Subotnik et al.   ACCOUNTS OF CHEMICAL RESEARCH

Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions

(2015) Pablo Ramos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube

(2015) Adrian F. Morrison et al.   Journal of Physical Chemistry Letters

Microscopic theory of singlet exciton fission. III. Crystalline pentacene

(2014) Timothy C. Berkelbach et al.   JOURNAL OF CHEMICAL PHYSICS

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems

(2014) Pablo Ramos et al.   Journal of Chemical Theory and Computation

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

The Low-Lying Electronic States of Pentacene and Their Roles in Singlet Fission

(2014) Tao Zeng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

The Quantum Coherent Mechanism for Singlet Fission: Experiment and Theory

(2013) Wai-Lun Chan et al.   ACCOUNTS OF CHEMICAL RESEARCH

Recent Advances in Singlet Fission

(2013) Millicent B. Smith et al.   Annual Review of Physical Chemistry

Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

(2013) Paul R. Horn et al.   JOURNAL OF CHEMICAL PHYSICS

An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

(2013) Michele Pavanello et al.   JOURNAL OF CHEMICAL PHYSICS

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

Estimation of Electronic Coupling for Photoinduced Charge Separation and Charge Recombination Using the Fragment Charge Difference Method

(2013) Alexander A. Voityuk   Journal of Physical Chemistry C

Fission of Entangled Spins: An Electronic Structure Perspective

(2013) Xintian Feng et al.   Journal of Physical Chemistry Letters

External Quantum Efficiency Above 100% in a Singlet-Exciton-Fission-Based Organic Photovoltaic Cell

(2013) D. N. Congreve et al.   SCIENCE

Progress in Time-Dependent Density-Functional Theory

(2012) M.E. Casida et al.   Annual Review of Physical Chemistry

MS-CASPT2 Study of Hole Transfer in Guanine–Indole Complexes Using the Generalized Mulliken–Hush Method: Effective Two-State Treatment

(2012) C. Butchosa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Revisiting electronic couplings and incoherent hopping models for electron transport in crystalline C60 at ambient temperatures

(2012) Harald Oberhofer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

(2011) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Exciton/Charge-Transfer Electronic Couplings in Organic Semiconductors

(2011) Seth Difley et al.   Journal of Chemical Theory and Computation

Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets

(2011) Paul M. Zimmerman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2010) Troy Van Voorhis et al.   Annual Review of Physical Chemistry

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Singlet Fission

(2010) Millicent B. Smith et al.   CHEMICAL REVIEWS

The fragment spin difference scheme for triplet-triplet energy transfer coupling

(2010) Zhi-Qiang You et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Accurate Electronic Excitation Transfer Rates via Marcus Theory with Boys or Edmiston−Ruedenberg Localized Diabatization†

(2010) Joseph E. Subotnik et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Electronic Couplings in Electron Transfer and Excitation Energy Transfer

(2009) Chao-Ping Hsu   ACCOUNTS OF CHEMICAL RESEARCH

Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction

(2009) Alex J. W. Thom et al.   JOURNAL OF CHEMICAL PHYSICS

The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions

(2009) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states

(2009) Mary A. Rohrdanz et al.   JOURNAL OF CHEMICAL PHYSICS

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

(2009) Alessandro Cembran et al.   Journal of Chemical Theory and Computation

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

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)†

(2008) Andrew T. B. Gilbert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Characterization of the Short-Range Couplings in Excitation Energy Transfer

(2008) Chao-Ping Hsu et al.   Journal of Physical Chemistry C

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS