Lista de obras - William H. Miller - Dominio Público Uruguay

A semiclassical study of the thermal conductivity of low temperature liquids

artículo científico publicado en 2011

A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids

artículo científico publicado en 2009

A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states

artículo científico publicado en 2019

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories

artículo científico publicado en 2011

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions

artículo científico publicado en 2011

Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene

artículo científico publicado en 2007

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

artículo científico publicado en 2011

Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: applications to condensed phase systems.

artículo científico publicado en 2007

Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation.

artículo científico publicado en 2008

On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation

artículo científico publicado en 2004

Path integral calculation of thermal rate constants within the quantum instanton approximation: application to the H + CH4 --> H2 + CH3 hydrogen abstraction reaction in full Cartesian space

artículo científico publicado en 2004

Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent

artículo científico publicado en 2005

Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation

artículo científico publicado en 2006

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

artículo científico publicado en 2010

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.

artículo científico publicado en 2009

Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero

artículo científico publicado en 2005

Quantum-instanton evaluation of the kinetic isotope effects.

artículo científico publicado en 2005

Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation.

artículo científico publicado en 2007

Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen

artículo científico publicado en 2008

Test of the quantum instanton approximation for thermal rate constants for some collinear reactions

artículo científico publicado en 2004

Trajectory-adjusted electronic zero point energy in classical Meyer-Miller vibronic dynamics: Symmetrical quasiclassical application to photodissociation

artículo científico publicado en 2019

Using a family of dividing surfaces normal to the minimum energy path for quantum instanton rate constants

scientific article published on 01 August 2006

Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions.

artículo científico publicado en 2006

Lista de obras de William H. Miller

A semiclassical study of the thermal conductivity of low temperature liquids

A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids

A symmetrical quasi-classical windowing model for the molecular dynamics treatment of non-adiabatic processes involving many electronic states

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories

An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions

Efficient estimators for quantum instanton evaluation of the kinetic isotope effects: application to the intramolecular hydrogen transfer in pentadiene

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

Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: applications to condensed phase systems.

Linearized semiclassical initial value time correlation functions with maximum entropy analytic continuation.

On the efficient path integral evaluation of thermal rate constants within the quantum instanton approximation

Path integral calculation of thermal rate constants within the quantum instanton approximation: application to the H + CH4 --> H2 + CH3 hydrogen abstraction reaction in full Cartesian space

Path integral evaluation of the quantum instanton rate constant for proton transfer in a polar solvent

Path-integral virial estimator for reaction-rate calculation based on the quantum instanton approximation

Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum.

Quantum reaction rate from higher derivatives of the thermal flux-flux autocorrelation function at time zero

Quantum-instanton evaluation of the kinetic isotope effects.

Real time correlation function in a single phase space integral beyond the linearized semiclassical initial value representation.

Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen

Test of the quantum instanton approximation for thermal rate constants for some collinear reactions

Trajectory-adjusted electronic zero point energy in classical Meyer-Miller vibronic dynamics: Symmetrical quasiclassical application to photodissociation

Using a family of dividing surfaces normal to the minimum energy path for quantum instanton rate constants

Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions.