Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories
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journal
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January 2004 |
The PYXAID Program for Non-Adiabatic Molecular Dynamics in Condensed Matter Systems
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journal
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October 2013 |
Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance
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journal
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October 2015 |
Rapid Decoherence Suppresses Charge Recombination in Multi-Layer 2D Halide Perovskites: Time-Domain Ab Initio Analysis
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journal
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March 2018 |
Non-Hermitian surface hopping
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journal
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January 2017 |
Charge transfer and transport in DNA
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journal
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October 1998 |
Proton transfer in solution: Molecular dynamics with quantum transitions
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journal
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September 1994 |
Branching corrected surface hopping: Resetting wavefunction coefficients based on judgement of wave packet reflection
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journal
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April 2019 |
Persistent Electronic Coherence Despite Rapid Loss of Electron–Nuclear Correlation
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journal
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November 2013 |
Communication: Standard surface hopping predicts incorrect scaling for Marcus’ golden-rule rate: The decoherence problem cannot be ignored
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journal
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November 2011 |
Superexchange and electron transfer in the photosynthetic reaction center
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journal
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August 1989 |
Nonadiabatic charge dynamics in novel solar cell materials: Nonadiabatic charge dynamics in novel solar cell materials
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journal
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March 2017 |
Decoherence-induced surface hopping
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journal
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December 2012 |
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
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journal
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May 2016 |
Mean field approximation for the stochastic Schrödinger equation
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journal
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November 1999 |
Mixed quantum-classical dynamics for charge transport in organics
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journal
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January 2015 |
Halide Composition Controls Electron–Hole Recombination in Cesium–Lead Halide Perovskite Quantum Dots: A Time Domain Ab Initio Study
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journal
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March 2018 |
Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules
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journal
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May 2011 |
Decoherence in Combined Quantum Mechanical and Classical Mechanical Methods for Dynamics as Illustrated for Non-Born–Oppenheimer Trajectories
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book
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January 2007 |
Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials
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journal
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February 2014 |
Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CH 3 NH 3 PbBr 3 Perovskite: Time-Domain Ab Initio Analysis
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journal
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November 2017 |
Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales
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journal
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January 2014 |
C HEMICAL D YNAMICS AT M ETAL S URFACES
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journal
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October 2000 |
Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes
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journal
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November 1995 |
How Donor−Bridge−Acceptor Energetics Influence Electron Tunneling Dynamics and Their Distance Dependences
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journal
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January 2011 |
Role of Donor−Acceptor Strengths and Separation on the Two-Photon Absorption Response of Cytotoxic Dyes: A TD-DFT Study
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journal
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August 2005 |
Electron and energy transfer in donor–acceptor systems with conjugated molecular bridges
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journal
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January 2007 |
Mixed quantum-classical equilibrium in global flux surface hopping
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journal
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June 2015 |
Long-range electron transfer
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journal
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February 2005 |
Theoretical Perspectives on Proton-Coupled Electron Transfer Reactions
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journal
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April 2001 |
Comparison of surface hopping and mean field approaches for model proton transfer reactions
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journal
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June 1999 |
Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics
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journal
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July 2008 |
Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hopping
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journal
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June 2016 |
Breaking the Phonon Bottleneck in PbSe and CdSe Quantum Dots: Time-Domain Density Functional Theory of Charge Carrier Relaxation
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journal
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December 2008 |
Improvement of the Internal Consistency in Trajectory Surface Hopping
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journal
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November 1999 |
Intramolecular Long-Distance Electron Transfer in Organic Molecules
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journal
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April 1988 |
Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence
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journal
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June 2013 |
A new approach to decoherence and momentum rescaling in the surface hopping algorithm
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journal
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January 2011 |
Electron Transfer and Electronic Conduction through an Intervening Medium
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journal
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August 2008 |
Intramolecular Charge Transfer in Aromatic Free Radicals
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journal
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August 1961 |
Global Flux Surface Hopping Approach for Mixed Quantum-Classical Dynamics
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journal
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June 2014 |
On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems
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journal
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March 2016 |
Surface-hopping modeling of photoinduced relaxation dynamics on coupled potential-energy surfaces
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journal
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October 1997 |
Fewest-Switches Surface Hopping and Decoherence in Multiple Dimensions
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journal
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November 2011 |
Dynamics of Photoinduced Charge Separation and Charge Recombination in Synthetic DNA Hairpins with Stilbenedicarboxamide Linkers
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journal
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March 2000 |
Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor system
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journal
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January 2016 |
Fewest Switches Surface Hopping in Liouville Space
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journal
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September 2015 |
Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence
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journal
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December 2005 |
Tunneling Barrier Effects on Photoinduced Charge Transfer through Covalent Rigid Rod-Like Bridges
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journal
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January 2009 |
Electron Tunneling through Oligo- p -xylene Bridges
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journal
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October 2008 |
Nonradiative Electron–Hole Recombination Rate Is Greatly Reduced by Defects in Monolayer Black Phosphorus: Ab Initio Time Domain Study
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journal
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February 2016 |
How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence
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journal
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December 2012 |
Donor-bridge-acceptor energetics determine the distance dependence of electron tunneling in DNA
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journal
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September 2002 |
Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics
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journal
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April 2011 |
Cooperative enhancement of the nonlinear optical response in conjugated energetic materials: A TD-DFT study
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journal
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March 2017 |
Including quantum decoherence in surface hopping
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journal
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October 2010 |
Communication: Global flux surface hopping in Liouville space
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journal
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November 2015 |
Exploring the Role of Decoherence in Condensed-Phase Nonadiabatic Dynamics: A Comparison of Different Mixed Quantum/Classical Simulation Algorithms for the Excited Hydrated Electron
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journal
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October 2006 |
Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations
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journal
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April 1996 |
A comparative study of different methods for calculating electronic transition rates
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journal
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March 2018 |
Molecular dynamics with electronic transitions
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journal
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July 1990 |
Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
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journal
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December 2012 |
Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations
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journal
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October 1997 |
Semiclassical evaluation of nonadiabatic rates in condensed phases
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journal
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July 1993 |
Chemical Dynamics in Condensed Phases
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book
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April 2006 |
On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems
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text
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January 2016 |