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Including quantum effects in the dynamics of complex (i.e., large) molecular systems
National licenceAmerican Institute of Physics | 2006| -
Classical molecular dynamics simulation of electronically non-adiabatic processes
National licenceRoyal Society of Chemistry | 2016| -
An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions
National licenceAmerican Institute of Physics | 2011| -
Classical S Matrix: Numerical Application to Inelastic Collisions
National licenceAmerican Institute of Physics | 1970| -
Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants
National licenceAmerican Institute of Physics | 1974| -
An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. I. Theories
National licenceAmerican Institute of Physics | 2011| -
Semiclassical limit of quantum mechanical transition state theory for nonseparable systems
National licenceAmerican Institute of Physics | 1975| -
A Cartesian classical second-quantized many-electron Hamiltonian, for use with the semiclassical initial value representation
National licenceAmerican Institute of Physics | 2012| -
Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions
National licenceAmerican Institute of Physics | 2011| -
Tunneling corrections to unimolecular rate constants, with application to formaldehyde
National licenceAmerican Chemical Society | 1979| -
Spiers Memorial Lecture Quantum and semiclassical theory of chemical reaction rates
National licenceRoyal Society of Chemistry | 1998| -
A simple model for the treatment of imaginary frequencies in chemical reaction rates and molecular liquids
National licenceAmerican Institute of Physics | 2009| -
Semiclassical Theory of Atom–Diatom Collisions: Path Integrals and the Classical S Matrix
National licenceAmerican Institute of Physics | 1970| -
Quantum dynamical phase transition in the soliton nucleation model of density wave transport
Free accessIOP Institute of Physics | 2011| -
Unified statistical model for ’’complex’’ and ’’direct’’ reaction mechanisms
National licenceAmerican Institute of Physics | 1976| -
Time-dependent importance sampling in semiclassical initial value representation calculations for time correlation functions. II. A simplified implementation
National licenceAmerican Institute of Physics | 2012| -
Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: Applications to condensed phase systems
National licenceAmerican Institute of Physics | 2007|
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