Nuclear quantum effects on protonated lysine with an asymmetric low barrier hydrogen bond: an ab initio path integral molecular dynamics study

RSC Advances ◽  
2013 ◽  
Vol 3 (47) ◽  
pp. 25252 ◽  
Author(s):  
Yudai Ogata ◽  
Masashi Daido ◽  
Yukio Kawashima ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Ab Initio ◽  
Path Integral ◽  
Quantum Effects ◽  
Nuclear Quantum Effects

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.

The effect of molecular dynamics sampling on the calculated observable gas-phase structures

2016 ◽  
Vol 18 (27) ◽  
pp. 18237-18245 ◽  
Author(s):  
Denis S. Tikhonov ◽  
Arseniy A. Otlyotov ◽  
Vladimir V. Rybkin
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Sampling Methods ◽  
Quantum Effects ◽  
Phase Structures ◽  
Nuclear Quantum Effects

We evaluate the performance of various ab initio molecular dynamics sampling methods for the calculation of observable gas-phase structures and probe the 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.

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