Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space.
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Cheap but accurate calculation of chemical reaction rate constants from ab initio data, via system-specific, black-box force fields.Quantifying the mechanism of phosphate monoester hydrolysis in aqueous solution by evaluating the relevant ab initio QM/MM free-energy surfaces.Perspective: Quantum mechanical methods in biochemistry and biophysics.Hydrogen tunneling in enzymes and biomimetic models.Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies.Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.A surprisingly simple correlation between the classical and quantum structural networks in liquid water.Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions.Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures.Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems.Taking the plunge: chemical reaction dynamics in liquids.Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales.Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.A quantum molecular dynamics study of aqueous solvation dynamics.Direct simulation of proton-coupled electron transfer across multiple regimes.Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase.Non-equilibrium dynamics from RPMD and CMD.Calculation of correlated initial state in the hierarchical equations of motion method using an imaginary time path integral approach.Nuclear quantum effects on the structure and the dynamics of [H2O]8 at low temperatures.Kinetically-constrained ring-polymer molecular dynamics for non-adiabatic chemistries involving solvent and donor-acceptor dynamical effects.Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis.McMillan-Mayer theory of solutions revisited: simplifications and extensions.Mixed quantum classical calculation of proton transfer reaction rates: from deep tunneling to over the barrier regimes.From classical to quantum and back: Hamiltonian adaptive resolution path integral, ring polymer, and centroid molecular dynamics.Enhanced Rigidification within a Double Mutant of Soybean Lipoxygenase Provides Experimental Support for Vibronically Nonadiabatic Proton-Coupled Electron Transfer Models.Kinetic isotope effects and how to describe them.Derivation of instanton rate theory from first principles.Ring-polymer instanton theory of electron transfer in the nonadiabatic limit.Semiclassical Green's functions and an instanton formulation of electron-transfer rates in the nonadiabatic limit.Editorial of the PCCP themed issue on "Solvation Science".Communication: nonadiabatic ring-polymer molecular dynamics.Coherent state mapping ring polymer molecular dynamics for non-adiabatic quantum propagations.Accelerated path-integral simulations using ring-polymer interpolation.An extension of stochastic hierarchy equations of motion for the equilibrium correlation functions.Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.Photoexcited Ag ejection from a low-temperature He cluster: a simulation study by nonadiabatic Ehrenfest ring-polymer molecular dynamics.Path integral-GC-AdResS simulation of a large hydrophobic solute in water: a tool to investigate the interplay between local microscopic structures and quantum delocalization of atoms in space.Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems.On the accuracy of the LSC-IVR approach for excitation energy transfer in molecular aggregates.
P2860
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P2860
Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space.
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
@sq
artículo científico
@es
name
Ring-polymer molecular dynamic ...... es in an extended phase space.
@en
type
label
Ring-polymer molecular dynamic ...... es in an extended phase space.
@en
prefLabel
Ring-polymer molecular dynamic ...... es in an extended phase space.
@en
P50
P1476
Ring-polymer molecular dynamic ...... es in an extended phase space.
@en
P2093
Thomas F Miller
P304
P356
10.1146/ANNUREV-PHYSCHEM-040412-110122
P577
2013-01-07T00:00:00Z