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A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables
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Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance
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The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties
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Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes
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Quantum diffusion in liquid water from ring polymer molecular dynamics
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Surface-hopping dynamics of a spin-boson system
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Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics
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Quantum diffusion in liquid para -hydrogen from ring-polymer molecular dynamics
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Ring polymer molecular dynamics with surface hopping
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Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
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Direct simulation of proton-coupled electron transfer across multiple regimes
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Proton-Coupled Electron Transfer
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Isomerization Through Conical Intersections
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Exact quantum statistics for electronically nonadiabatic systems using continuous path variables
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Communication: Nonadiabatic ring-polymer molecular dynamics
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Tipping the Balance between Concerted versus Sequential Proton-Coupled Electron Transfer
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The Fourier grid Hamiltonian method for bound state eigenvalues and eigenfunctions
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Mixed quantum-classical surface hopping dynamics
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Theory of Coupled Electron and Proton Transfer Reactions
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Ring Polymer Surface Hopping: Incorporating Nuclear Quantum Effects into Nonadiabatic Molecular Dynamics Simulations
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Dynamic molecular oxygen production in cometary comae
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Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
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Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water
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A Centroid Molecular Dynamics Approach for Nonadiabatic Dynamical Processes in Condensed Phases: the Spin-Boson Case †
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An efficient ring polymer contraction scheme for imaginary time path integral simulations
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Mixed quantum-classical dynamics
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The semiclassical calculation of nonadiabatic tunneling rates
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Semiclassical description of electronically nonadiabatic dynamics via the initial value representation
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Inverse Velocity Dependence of Vibrationally Promoted Electron Emission from a Metal Surface
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Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction rates
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January 2016 |
Mixed quantum-classical equilibrium: Surface hopping
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July 2008 |
Path-integral simulations beyond the adiabatic approximation
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September 2007 |
Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor–acceptor dynamical effects
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January 2016 |
Solution of the Schrödinger equation by a spectral method
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September 1982 |
Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory
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Statistical mechanics of quantum-classical systems
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A new approach to decoherence and momentum rescaling in the surface hopping algorithm
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Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics
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Mimicking Protein−Protein Electron Transfer: Voltammetry of Pseudomonas aeruginosa Azurin and the Thermus thermophilus Cu A Domain at ω-Derivatized Self-Assembled-Monolayer Gold Electrodes
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A Modification of Path Integral Quantum Transition State Theory for Asymmetric and Metastable Potentials
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Iterative linearized density matrix propagation for modeling coherent excitation energy transfer in photosynthetic light harvesting
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Biochemistry and Theory of Proton-Coupled Electron Transfer
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A Simple, Exact Density-Functional-Theory Embedding Scheme
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Nonadiabatic Tunneling in Photodissociation of Phenol
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June 2016 |
How to remove the spurious resonances from ring polymer molecular dynamics
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Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
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Extension of path integral quantum transition state theory to the case of nonadiabatic activated dynamics
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A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method
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Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling
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Semiclassical initial value representation for electronically nonadiabatic molecular dynamics
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The computation of electron transfer rates: The nonadiabatic instanton solution
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Nonadiabatic instanton calculation of multistate electron transfer reaction rate: Interference effects in three and four states systems
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Molecular dynamics with electronic transitions
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Study of an F center in molten KCl
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Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions
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Semiclassical theory of electronically nonadiabatic dynamics: Results of a linearized approximation to the initial value representation
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Proton-Coupled Electron Transfer
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Proton-Coupled Electron Transfer
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Mapping Variable Ring Polymer Molecular Dynamics: A Path-Integral Based Method for Nonadiabatic Processes
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Kinetically Constrained Ring-Polymer Molecular Dynamics for Non-adiabatic Chemical Reactions
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January 2014 |
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
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text
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January 2014 |
How to remove the spurious resonances from ring polymer molecular dynamics
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text
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January 2014 |
Ab initio molecular dynamics with nuclear quantum effects at classical cost: ring polymer contraction for density functional theory
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text
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January 2015 |