Ab Initio Study of Nuclear Quantum Effects on Sub- and Supercritical Water

The Journal of Chemical Physics ◽

10.1063/5.0071857 ◽

2021 ◽

Author(s):

Bo Thomsen ◽

Motoyuki Shiga

Keyword(s):

Ab Initio ◽

Supercritical Water ◽

Quantum Effects ◽

Ab Initio Study ◽

Nuclear Quantum Effects

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Nuclear quantum effects in calculated NMR shieldings of ethylene; a Feynman path integral – ab initio study

Chemical Physics Letters ◽

10.1016/s0009-2614(00)01232-x ◽

2000 ◽

Vol 332 (1-2) ◽

pp. 117-124 ◽

Author(s):

Michael C Böhm ◽

Joachim Schulte ◽

Rafael Ramı́rez

Keyword(s):

Ab Initio ◽

Path Integral ◽

Quantum Effects ◽

Feynman Path Integral ◽

Ab Initio Study ◽

Feynman Path ◽

Nuclear Quantum Effects

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Ab initio statistical mechanics of surface adsorption and desorption. II. Nuclear quantum effects

The Journal of Chemical Physics ◽

10.1063/1.3466919 ◽

2010 ◽

Vol 133 (4) ◽

pp. 044103 ◽

Author(s):

D. Alfè ◽

M. J. Gillan

Keyword(s):

Statistical Mechanics ◽

Ab Initio ◽

Surface Adsorption ◽

Quantum Effects ◽

Adsorption And Desorption ◽

Nuclear Quantum Effects

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

Physical Chemistry Chemical Physics ◽

10.1039/c6cp02973f ◽

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.

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Ab initio study of noncatalytic Beckmann rearrangement and hydrolysis of cyclohexanone–oxime in subcritical and supercritical water using the polarizable continuum model

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.08.064 ◽

2003 ◽

Vol 639 (1-3) ◽

pp. 137-150 ◽

Author(s):

Y. Yamaguchi ◽

N. Yasutake ◽

M. Nagaoka

Keyword(s):

Ab Initio ◽

Supercritical Water ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Beckmann Rearrangement ◽

Cyclohexanone Oxime ◽

Ab Initio Study ◽

Polarizable Continuum ◽

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Faculty Opinions recommendation of On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.733846855.793551438 ◽

2018 ◽

Author(s):

Qiang Cui

Keyword(s):

Ab Initio ◽

Force Fields ◽

Quantum Effects ◽

Nuclear Quantum Effects

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Nuclear quantum effects in the electronic structure of C2H4: a combined Feynman path integral–ab initio approach

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00545-4 ◽

1998 ◽

Vol 291 (1-2) ◽

pp. 44-50 ◽

Author(s):

Rafael Ramı́rez ◽

Eduardo Hernández ◽

Joachim Schulte ◽

Michael C Böhm

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Path Integral ◽

Quantum Effects ◽

Feynman Path Integral ◽

Feynman Path ◽

Ab Initio Approach ◽

Nuclear Quantum Effects

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Faculty Opinions recommendation of On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.733846855.793576292 ◽

2020 ◽

Author(s):

Helmut Grubmüller

Keyword(s):

Ab Initio ◽

Force Fields ◽

Quantum Effects ◽

Nuclear Quantum Effects

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

RSC Advances ◽

10.1039/c3ra44077j ◽

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

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Quantum Wavepacket Ab Initio Molecular Dynamics: An Approach for Computing Dynamically Averaged Vibrational Spectra Including Critical Nuclear Quantum Effects†

The Journal of Physical Chemistry A ◽

10.1021/jp074522d ◽

2007 ◽

Vol 111 (41) ◽

pp. 10313-10324 ◽

Author(s):

Isaiah Sumner ◽

Srinivasan S. Iyengar

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Vibrational Spectra ◽

Quantum Effects ◽

Ab Initio Molecular Dynamics ◽

Quantum Wavepacket ◽

Nuclear Quantum Effects

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Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4941093 ◽

2016 ◽

Vol 144 (5) ◽

pp. 054112 ◽

Author(s):

Ondrej Marsalek ◽

Thomas E. Markland

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Quantum Effects ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Ring Polymer ◽

Nuclear Quantum Effects

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