scholarly journals Path-integral isomorphic Hamiltonian for including nuclear quantum effects in non-adiabatic dynamics

2018 ◽  
Vol 148 (10) ◽  
pp. 102327 ◽  
Author(s):  
Xuecheng Tao ◽  
Philip Shushkov ◽  
Thomas F. Miller
Keyword(s):  
Path Integral ◽  
Quantum Effects ◽  
Adiabatic Dynamics ◽  
Nuclear Quantum Effects

Nuclear quantum effects in electronic (non)adiabatic dynamics

2018 ◽  
Vol 91 (7) ◽  
Author(s):  
Federica Agostini ◽  
Ivano Tavernelli ◽  
Giovanni Ciccotti
Keyword(s):  
Quantum Effects ◽  
Adiabatic Dynamics ◽  
Nuclear Quantum Effects

Nuclear quantum effects in calculated NMR shieldings of benzene; a Feynman path integral study

2001 ◽  
Vol 99 (13) ◽  
pp. 1155-1158 ◽  
Author(s):  
JOACHIM SCHULTE ◽  
RAFAEL RAMÍREZ ◽  
MICHAEL C. BÖHM
Keyword(s):  
Path Integral ◽  
Quantum Effects ◽  
Feynman Path Integral ◽  
Feynman Path ◽  
Nuclear Quantum Effects

scholarly journals Nuclear quantum effects in liquid water from path-integral simulations using anab initioforce-matching approach

2014 ◽  
Vol 113 (8) ◽  
pp. 808-822 ◽  
Author(s):  
Thomas Spura ◽  
Christopher John ◽  
Scott Habershon ◽  
Thomas D. Kühne
Keyword(s):  
Path Integral ◽  
Liquid Water ◽  
Quantum Effects ◽  
Nuclear Quantum Effects

scholarly journals Correction: “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

2015 ◽  
Vol 17 (29) ◽  
pp. 19673-19674 ◽  
Author(s):  
Thomas Spura ◽  
Hossam Elgabarty ◽  
Thomas D. Kühne
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Quantum Effects ◽  
Chem Phys ◽  
Water Dimer ◽  
Coupled Cluster ◽  
Cluster Path ◽  
Nuclear Quantum Effects ◽  
Phys Chem Chem Phys

Correction for “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer` by Thomas Spura et al., Phys. Chem. Chem. Phys., 2015, 17, 14355–14359.

scholarly journals Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics

2015 ◽  
Vol 51 (73) ◽  
pp. 13986-13989 ◽  
Author(s):  
M. Dračínský ◽  
L. Čechová ◽  
P. Hodgkinson ◽  
E. Procházková ◽  
Z. Janeba
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Path Integral ◽  
Quantum Effects ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen ◽  
Nuclear Quantum Effects

Nuclear quantum effects are shown to be important for resonance stabilisation of intramolecular hydrogen bonds.

Nuclear quantum effects in chemical reactions via higher-order path-integral calculations

2015 ◽  
Vol 450-451 ◽  
pp. 95-101 ◽  
Author(s):  
Hamutal Engel ◽  
Reuven Eitan ◽  
Asaf Azuri ◽  
Dan Thomas Major
Keyword(s):  
Chemical Reactions ◽  
Path Integral ◽  
Quantum Effects ◽  
Higher Order ◽  
Nuclear Quantum Effects
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