scholarly journals Path integral molecular dynamics for exact quantum statistics of multi-electronic-state systems

2018 ◽  
Vol 148 (10) ◽  
pp. 102319 ◽  
Author(s):  
Xinzijian Liu ◽  
Jian Liu
Keyword(s):  
Molecular Dynamics ◽  
Electronic State ◽  
Path Integral ◽  
Quantum Statistics ◽  
Exact Quantum

Multi-Electronic-State Molecular Dynamics:  A Wave Function Approach with Applications

1996 ◽  
Vol 100 (19) ◽  
pp. 7884-7895 ◽  
Author(s):  
Todd J. Martinez ◽  
M. Ben-Nun ◽  
R. D. Levine
Keyword(s):  
Molecular Dynamics ◽  
Wave Function ◽  
Electronic State ◽  
Function Approach

scholarly journals Car–Parrinello and path integral molecular dynamics study of the intramolecular hydrogen bonds in the crystals of benzoylacetone and dideuterobenzoylacetone

2014 ◽  
Vol 16 (42) ◽  
pp. 23026-23037 ◽  
Author(s):  
Piotr Durlak ◽  
Zdzisław Latajka
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Path Integral ◽  
Molecular Crystal ◽  
Short Hydrogen Bond ◽  
Deuterated Analogue ◽  
Dynamics Simulations ◽  
Intramolecular Hydrogen

The dynamics of the intramolecular short hydrogen bond in the molecular crystal of benzoylacetone and its deuterated analogue are investigated using ab initio molecular dynamics simulations.

Equilibrium fractionation of H and O isotopes in water from path integral molecular dynamics

2014 ◽  
Vol 135 ◽  
pp. 203-216 ◽  
Author(s):  
Carlos Pinilla ◽  
Marc Blanchard ◽  
Etienne Balan ◽  
Guillaume Ferlat ◽  
Rodolphe Vuilleumier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
O Isotopes ◽  
Equilibrium Fractionation
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