Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
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Inflationary dynamics for matrix eigenvalue problems.Driven electron transfer in an environment with slow and fast degrees of freedom.The chemical shift of deprotonated water dimer: ab initio path integral simulation.Combined QM/MM and path integral simulations of kinetic isotope effects in the proton transfer reaction between nitroethane and acetate ion in water.Vibrational nano-spectroscopic imaging correlating structure with intermolecular coupling and dynamics.Simulation of dynamical properties of normal and superfluid helium.Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics.Stochastic gene expression as a many-body problemQuantum delocalization of protons in the hydrogen-bond network of an enzyme active site.Molecular structure and dynamics of water at the water-air interface studied with surface-specific vibrational spectroscopy.Random-walk enzymesLiquid-liquid transition in supercooled water suggested by microsecond simulations.Computation of kinetic isotope effects for enzymatic reactions.Nuclear quantum effects and hydrogen bond fluctuations in water.Multi-resolution simulation of biomolecular systems: a review of methodological issues.Theoretical spectroscopy using molecular dynamics: theory and application to CH5(+) and its isotopologues.Solvation of Mg in helium-4: Are there meta-stable Mg dimers?Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)).Collective proton transfer in ordinary ice: local environments, temperature dependence and deuteration effects.Molecular simulation of the thermodynamic, structural, and vapor-liquid equilibrium properties of neon.A polarizable reactive force field for water to enable molecular dynamics simulations of proton transport.Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field.Simulating water with rigid non-polarizable models: a general perspective.Boosting Bayesian parameter inference of nonlinear stochastic differential equation models by Hamiltonian scale separation.Efficient stochastic thermostatting of path integral molecular dynamics.Bimolecular reaction rates from ring polymer molecular dynamics.An efficient ring polymer contraction scheme for imaginary time path integral simulations.Simulating enzyme reactions: challenges and perspectives.Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales.Polymer density functional approach to efficient evaluation of path integrals.Path integral calculation of free energies: quantum effects on the melting temperature of neon.An analysis of quantum effects on the thermodynamic properties of cryogenic hydrogen using the path integral method.Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.Hydrophobic and ionic hydration phenomena.Path integral Monte Carlo study of quantum-hard sphere solids.A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction.Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics.First-principles investigation of isomerization by proton transfer in beta-fumaric acid crystal.Ring polymer molecular dynamics beyond the linear response regime: Excess electron injection and trapping in liquids.Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice.
P2860
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P2860
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
description
im April 1981 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована у квітні 1981
@uk
name
Exploiting the isomorphism bet ...... mechanics of polyatomic fluids
@en
Exploiting the isomorphism bet ...... mechanics of polyatomic fluids
@nl
type
label
Exploiting the isomorphism bet ...... mechanics of polyatomic fluids
@en
Exploiting the isomorphism bet ...... mechanics of polyatomic fluids
@nl
prefLabel
Exploiting the isomorphism bet ...... mechanics of polyatomic fluids
@en
Exploiting the isomorphism bet ...... mechanics of polyatomic fluids
@nl
P356
P1476
Exploiting the isomorphism bet ...... mechanics of polyatomic fluids
@en
P2093
David Chandler
P304
P356
10.1063/1.441588
P407
P577
1981-04-01T00:00:00Z