A classical analog for electronic degrees of freedom in nonadiabatic collision processes
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April 1979 |
Quantum–Classical Path Integral Simulation of Ferrocene–Ferrocenium Charge Transfer in Liquid Hexane
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December 2015 |
Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories
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January 2004 |
Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics
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August 2014 |
Accurate nonadiabatic dynamics
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January 2016 |
Ab Initio Nonadiabatic Quantum Molecular Dynamics
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February 2018 |
Proton transfer in solution: Molecular dynamics with quantum transitions
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September 1994 |
Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics
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May 2012 |
Augmented Ehrenfest dynamics yields a rate for surface hopping
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April 2010 |
Classical trajectory model for electronically nonadiabatic collision phenomena. A classical analog for electronic degrees of freedom
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December 1978 |
A Conical Intersection Perspective on the Low Nonradiative Recombination Rate in Lead Halide Perovskites
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March 2019 |
Dynamics at Conical Intersections
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April 2018 |
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
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February 2020 |
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
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January 1982 |
Mean-field molecular dynamics with surface hopping
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July 1997 |
Decoherence-induced surface hopping
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December 2012 |
Isomerization Through Conical Intersections
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May 2007 |
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
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May 2016 |
Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture
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June 2015 |
Mixed quantum–classical dynamics
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January 1998 |
Iterative quantum-classical path integral with dynamically consistent state hopping
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January 2016 |
Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces
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April 2015 |
Decoherence-corrected Ehrenfest molecular dynamics on many electronic states
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September 2020 |
Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence
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December 2013 |
Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes
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February 2015 |
Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes
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November 1995 |
Methods for molecular dynamics with nonadiabatic transitions
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January 1995 |
Conical Intersections at the Nanoscale: Molecular Ideas for Materials
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June 2019 |
Numerical tests of coherence-corrected surface hopping methods using a donor-bridge-acceptor model system
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May 2019 |
A semiclassical approach to intense-field above-threshold dissociation in the long wavelength limit. II. Conservation principles and coherence in surface hopping
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October 1998 |
Comparison of surface hopping and mean field approaches for model proton transfer reactions
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June 1999 |
Recent Progress in Surface Hopping: 2011–2015
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May 2016 |
Time‐dependent approach to semiclassical dynamics
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February 1975 |
Coupled-Trajectory Mixed Quantum-Classical Algorithm: A Deconstruction
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July 2018 |
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
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April 2007 |
A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories
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June 2001 |
Improvement of the Internal Consistency in Trajectory Surface Hopping
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November 1999 |
Nonadiabatic excited-state molecular dynamics: Treatment of electronic decoherence
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June 2013 |
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
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June 2000 |
A new approach to decoherence and momentum rescaling in the surface hopping algorithm
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January 2011 |
Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes
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August 2015 |
A self‐consistent eikonal treatment of electronic transitions in molecular collisions
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June 1983 |
Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics
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May 2014 |
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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December 2005 |
Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures
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May 2015 |
Matching-pursuit for simulations of quantum processes
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April 2003 |
Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation
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January 2007 |
Critical appraisal of the fewest switches algorithm for surface hopping
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April 2007 |
A comparative analysis of surface hopping acceptance and decoherence algorithms within the neglect of back-reaction approximation
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September 2019 |
Symplectic splitting operator methods for the time-dependent Schrödinger equation
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June 2006 |
Non-Born–Oppenheimer trajectories with self-consistent decay of mixing
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March 2004 |
Nonadiabatic molecular dynamics with decoherence and detailed balance under a density matrix ensemble formalism
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June 2019 |
Quantum-classical path integral: A rigorous approach to condensed phase dynamics
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July 2015 |
Including quantum decoherence in surface hopping
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October 2010 |
Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence
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June 2017 |
State-pairwise decoherence times for nonadiabatic dynamics on more than two electronic states
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June 2020 |
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2
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July 1971 |
Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations
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April 1996 |
Symmetrical Windowing for Quantum States in Quasi-Classical Trajectory Simulations
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March 2013 |
Molecular dynamics with electronic transitions
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July 1990 |
Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets
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May 2010 |
Nonadiabatic Quantum Molecular Dynamics in Dense Manifolds of Electronic States
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July 2019 |
Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations
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October 1997 |
CT-MQC – a coupled-trajectory mixed quantum/classical method including nonadiabatic quantum coherence effects
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July 2018 |
Frictional effects near a metal surface
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August 2015 |