Vibrational energy relaxation: A benchmark for mixed quantum–classical methods
We investigate the ability of mixed quantum–classical methods to capture the dynamics of
vibrational energy relaxation. Several methods, including surface hop**, and Ehrenfest …
vibrational energy relaxation. Several methods, including surface hop**, and Ehrenfest …
A modified Ehrenfest method that achieves Boltzmann quantum state populations
A modification of the hybrid quantum/classical mean-field or Ehrenfest method is proposed
which allows us to reproduce the Boltzmann quantum state populations when simulating the …
which allows us to reproduce the Boltzmann quantum state populations when simulating the …
The Ehrenfest method with quantum corrections to simulate the relaxation of molecules in solution: Equilibrium and dynamics
The use of the Ehrenfest method to simulate the relaxation of molecules in solution is
explored. Using the cyanide ion dissolved in water as a test model, the independent …
explored. Using the cyanide ion dissolved in water as a test model, the independent …
Instantaneous normal modes, resonances, and decay channels in the vibrational relaxation of the amide I mode of N-methylacetamide-D in liquid deuterated water
A nonequilibrium molecular dynamics (MD) study of the vibrational relaxation of the amide I
mode of deuterated N-methylacetamide (NMAD) in aqueous (D 2 O) solution is carried out …
mode of deuterated N-methylacetamide (NMAD) in aqueous (D 2 O) solution is carried out …
Vibrational energy relaxation dynamics of diatomic molecules inside superfluid helium nanodroplets. The case of the I 2 molecule
The vibrational energy relaxation (VER) of a homonuclear diatomic molecule (X2) in a 4He
superfluid nanodroplet (HeND; T= 0.37 K) was studied adapting appropriately a hybrid …
superfluid nanodroplet (HeND; T= 0.37 K) was studied adapting appropriately a hybrid …
Hybrid Quantum/Classical Simulations of the Vibrational Relaxation of the Amide I Mode of N-Methylacetamide in D2O Solution
Hybrid quantum/classical molecular dynamics (MD) is applied to simulate the vibrational
relaxation (VR) of the amide I mode of deuterated N-methylacetamide (NMAD) in aqueous …
relaxation (VR) of the amide I mode of deuterated N-methylacetamide (NMAD) in aqueous …
Theoretical Study of the Temperature Dependence of the Vibrational Relaxation of the H2O Bend Fundamental in Liquid Water and the Subsequent Distortion of the …
The molecular dynamics with quantum transitions method is used to study the temperature
dependence of the relaxation dynamics of the H2O bend fundamental in liquid water in the …
dependence of the relaxation dynamics of the H2O bend fundamental in liquid water in the …
Hybrid quantum/classical simulation of the vibrational relaxation of the bend fundamental in liquid water
The Ehrenfest method with quantum corrections is used to describe the vibrational
relaxation of the bend fundamental in liquid water. All the vibrational degrees of freedom of …
relaxation of the bend fundamental in liquid water. All the vibrational degrees of freedom of …
Surface hop** simulation of vibrational predissociation of methanol dimer
R Jiang, EL Sibert - The Journal of Chemical Physics, 2012 - pubs.aip.org
The mixed quantum-classical surface hop** method is applied to the vibrational
predissociation of methanol dimer, and the results are compared to more exact quantum …
predissociation of methanol dimer, and the results are compared to more exact quantum …
Vibrational energy relaxation of a diatomic molecule in a superfluid helium nanodroplet: influence of the nanodroplet size, interaction energy and energy gap
M Blancafort-Jorquera, M González - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
The influence of the nanodroplet size, molecule–helium interaction potential energy and ν=
1− ν= 0 vibrational energy gap on the vibrational energy relaxation (VER) of a diatomic …
1− ν= 0 vibrational energy gap on the vibrational energy relaxation (VER) of a diatomic …