Proton transfer in solution: Molecular dynamics with quantum transitions
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September 1994
Mixed Quantum-Classical Dynamics in the Adiabatic Representation To Simulate Molecules Driven by Strong Laser Pulses
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December 2011
Incorporating Berry Force Effects into the Fewest Switches Surface-Hopping Algorithm: Intersystem Crossing and the Case of Electronic Degeneracy
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March 2022
Intrinsic and light-induced nonadiabatic phenomena in the NaI molecule
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January 2017
Vibrational origin of exchange splitting and ”chiral-induced spin selectivity
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December 2020
Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations
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June 2014
Laser-field-induced surface-hopping method for the simulation and control of ultrafast photodynamics
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May 2009
A Quantum-Classical Liouville Formalism in a Preconditioned Basis and Its Connection with Phase-Space Surface Hopping
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January 2022
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
Surface hopping in laser-driven molecular dynamics
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June 2017
A theoretical model for molecules interacting with intense laser pulses: The Floquet-based quantum-classical Liouville equation
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October 2001
Laser-induced conical intersections in molecular optical lattices
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November 2008
Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
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December 2012
Exotic states in the strong-field control of ${{\rm{H}}}_{2}^{+}$ dissociation dynamics: from exceptional points to zero-width resonances
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November 2017
Electronic decoherence time for non-Born-Oppenheimer trajectories
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August 2005
Improvement of the Internal Consistency in Trajectory Surface Hopping
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November 1999
Artifacts due to trivial unavoided crossings in the modeling of photoinduced energy transfer dynamics in extended conjugated molecules
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December 2013
Isomerization Through Conical Intersections
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May 2007
An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations
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October 2016
Semiclassical description of nuclear dynamics moving through complex-valued single avoided crossings of two electronic states
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June 2021
Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation?
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June 2011
Semiclassical many-mode floquet theory
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April 1983
Quantum-classical Liouville approach to molecular dynamics: Surface hopping Gaussian phase-space packets
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December 2002
Simulation of laser-induced coupled electron-nuclear dynamics and time-resolved harmonic spectra in complex systems
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March 2011
A new approach to decoherence and momentum rescaling in the surface hopping algorithm
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January 2011
Signatures of light-induced nonadiabaticity in the field-dressed vibronic spectrum of formaldehyde
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March 2021
Mean-field molecular dynamics with surface hopping
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July 1997
Dissipative mixed quantum-classical simulation of the aqueous solvated electron system
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January 2002
Conical intersections induced by light: Berry phase and wavepacket dynamics
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August 2011
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials
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February 2020
On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure
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June 2022
Revealing the Presence of Potential Crossings in Diatomics Induced by Quantum Cavity Radiation
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February 2019
Implementation of surface hopping molecular dynamics using semiempirical methods
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June 2008
A Robust and Unified Solution for Choosing the Phases of Adiabatic States as a Function of Geometry: Extending Parallel Transport Concepts to the Cases of Trivial and Near-Trivial Crossings
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December 2019
Spin-Vibronic Mechanism for Intersystem Crossing
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March 2018
Observation of Quantum Interferences via Light-Induced Conical Intersections in Diatomic Molecules
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April 2016
Molecular dynamics with electronic transitions
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July 1990
Control of ultrafast molecular photodissociation by laser-field-induced potentials
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July 2014
Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations
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February 2003
An extension of the fewest switches surface hopping algorithm to complex Hamiltonians and photophysics in magnetic fields: Berry curvature and “magnetic” forces
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March 2019
Polariton induced conical intersection and berry phase
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January 2021
Quantum decoherence and the isotope effect in condensed phase nonadiabatic molecular dynamics simulations
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April 1996
A general method to describe intersystem crossing dynamics in trajectory surface hopping
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March 2015
Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics
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June 2000
Molecular Photochemistry: Recent Developments in Theory
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June 2020
Driven quantum tunneling
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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
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
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March 2011
A “backtracking” correction for the fewest switches surface hopping algorithm
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September 2020
Spin chemistry
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March 2020
Probing multiphoton light-induced molecular potentials
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May 2020
Experimental reconstruction of the Berry curvature in a Floquet Bloch band
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May 2016
Symmetrical windowing for quantum states in quasi-classical trajectory simulations: Application to electron transfer
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August 2014
Aqueous solvation dynamics with a quantum mechanical Solute: Computer simulation studies of the photoexcited hydrated electron
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October 1994
Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear Velocities
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January 2020
Nonadiabatic dynamics: The SHARC approach
Mai, Sebastian; Marquetand, Philipp; González, Leticia
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 6
https://doi.org/10.1002/wcms.1370
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May 2018
Time-dependent Floquet theory and absence of an adiabatic limit
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November 1997
Signature of a conical intersection in the dissociative photoionization of formaldehyde
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January 2020
Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics
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March 2021
Importance of eigenvector sign consistency in computations of expectation values via mixed quantum-classical surface-hopping dynamics
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May 2017
Competition between Light-Induced and Intrinsic Nonadiabatic Phenomena in Diatomics
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March 2017
Light-Induced Conical Intersections: Topological Phase, Wave Packet Dynamics, and Molecular Alignment
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November 2011
Field-induced surface hopping method for probing transition state nonadiabatic dynamics of Ag3
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January 2011
A Simple Solution to the Trivial Crossing Problem in Surface Hopping
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January 2014
Solving the Trivial Crossing Problem While Preserving the Nodal Symmetry of the Wave Function
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June 2019
Solvent-induced electronic decoherence: Configuration dependent dissipative evolution for solvated electron systems
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January 2002
Electronically nonadiabatic trajectories: Continuous surface switching II
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February 2001
Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules
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July 2012
Floquet surface hopping: Laser-driven dissociation and ionization dynamics of H 2 +
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May 2016
Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
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September 2010
Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance
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October 2015
Direct Signatures of Light-Induced Conical Intersections on the Field-Dressed Spectrum of Na 2
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May 2018
Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes
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November 1995
Evaluation of quantum transition rates from quantum-classical molecular dynamics simulations
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October 1997
Understanding the Surface Hopping View of Electronic Transitions and Decoherence
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May 2016
Chiral-Induced Spin Selectivity Effect
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July 2012
A phase-space semiclassical approach for modeling nonadiabatic nuclear dynamics with electronic spin
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July 2022
How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence
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December 2012