Anab Initioand Diffusion Monte Carlo Study of the Potential Energy Surface of the CO Dimer

Andrew W. Meredith; Anthony J. Stone

doi:10.1021/jp972114b

Anab Initioand Diffusion Monte Carlo Study of the Potential Energy Surface of the CO Dimer

The Journal of Physical Chemistry A ◽

10.1021/jp972114b ◽

1998 ◽

Vol 102 (2) ◽

pp. 434-445 ◽

Cited By ~ 36

Author(s):

Andrew W. Meredith ◽

Anthony J. Stone

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Monte Carlo Study ◽

Diffusion Monte Carlo

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Communication: A new ab initio potential energy surface for HCl–H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction

The Journal of Chemical Physics ◽

10.1063/1.4799231 ◽

2013 ◽

Vol 138 (12) ◽

pp. 121102 ◽

Cited By ~ 13

Author(s):

John S. Mancini ◽

Joel M. Bowman

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Zero Point ◽

Diffusion Monte Carlo ◽

Monte Carlo Calculations

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Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics

The Journal of Chemical Physics ◽

10.1063/5.0037175 ◽

2020 ◽

Vol 153 (24) ◽

pp. 244301

Author(s):

Riccardo Conte ◽

Paul L. Houston ◽

Chen Qu ◽

Jeffrey Li ◽

Joel M. Bowman

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Zero Point ◽

Stationary Points ◽

Diffusion Monte Carlo ◽

Point Energy ◽

Semiclassical Dynamics

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Exact quantum Monte Carlo calculations of the potential energy surface for the reaction H+H2→H2+H

The Journal of Chemical Physics ◽

10.1063/1.466802 ◽

1994 ◽

Vol 100 (11) ◽

pp. 8089-8095 ◽

Cited By ~ 37

Author(s):

Drake L. Diedrich ◽

James B. Anderson

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Quantum Monte Carlo ◽

Energy Surface ◽

Monte Carlo Calculations ◽

Exact Quantum

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Theoretical Study of Rb2in HeN: Potential Energy Surface and Monte Carlo Simulations

The Journal of Physical Chemistry A ◽

10.1021/jp112053b ◽

2011 ◽

Vol 115 (25) ◽

pp. 6918-6926 ◽

Cited By ~ 23

Author(s):

Grégroire Guillon ◽

Alexandre Zanchet ◽

Markku Leino ◽

Alexandra Viel ◽

Robert E. Zillich

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Monte Carlo Simulations ◽

Energy Surface ◽

Theoretical Study

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Calculation of Global, High-Dimensional Potential Energy Surface Fits in Canonical Decomposition Form Using Monte-Carlo Methods: Application to the Eigen Cation

High Performance Computing in Science and Engineering '20 ◽

10.1007/978-3-030-80602-6_5 ◽

2021 ◽

pp. 73-86

Author(s):

Markus Schröder ◽

Hans-Dieter Meyer ◽

Oriol Vendrell

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Monte Carlo Methods ◽

Energy Surface ◽

Canonical Decomposition ◽

High Dimensional

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Path-integral Monte Carlo simulation of ν3 vibrational shifts for CO2 in (He)n clusters critically tests the He–CO2 potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.3109897 ◽

2009 ◽

Vol 130 (14) ◽

pp. 144305 ◽

Cited By ~ 46

Author(s):

Hui Li ◽

Nicholas Blinov ◽

Pierre-Nicholas Roy ◽

Robert J. Le Roy

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Path Integral ◽

Energy Surface ◽

Path Integral Monte Carlo

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Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface

The Journal of Chemical Physics ◽

10.1063/1.3055910 ◽

2009 ◽

Vol 130 (2) ◽

pp. 024107 ◽

Cited By ~ 14

Author(s):

Akira Nakayama ◽

Nanami Seki ◽

Tetsuya Taketsugu

Keyword(s):

Monte Carlo Simulation ◽

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Energy Surface ◽

Molecular Clusters ◽

Efficient Sampling

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Calculation of Global, High-Dimensional Potential Energy Surface Fits in Sum-of-Products Form Using Monte-Carlo Methods

High Performance Computing in Science and Engineering ' 17 ◽

10.1007/978-3-319-68394-2_7 ◽

2018 ◽

pp. 121-139

Author(s):

Markus Schröder ◽

Hans-Dieter Meyer

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Monte Carlo Methods ◽

Energy Surface ◽

High Dimensional ◽

Sum Of Products

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Speed-up of Ab Initio Hybrid Monte Carlo and Ab Initio Path Integral Hybrid Monte Carlo Simulations by Using an Auxiliary Potential Energy Surface

Chemistry Letters ◽

10.1246/cl.2009.976 ◽

2009 ◽

Vol 38 (10) ◽

pp. 976-977 ◽

Cited By ~ 7

Author(s):

Akira Nakayama ◽

Tetsuya Taketsugu ◽

Motoyuki Shiga

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Monte Carlo Simulations ◽

Ab Initio ◽

Path Integral ◽

Energy Surface ◽

Hybrid Monte Carlo ◽

Speed Up

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How Many Water Molecules in the Hydration Shell of 18-Crown-6? Monte Carlo Simulations Based on ab Initio-Derived Potential Energy Surface

The Journal of Physical Chemistry B ◽

10.1021/jp026762t ◽

2003 ◽

Vol 107 (17) ◽

pp. 4175-4181 ◽

Cited By ~ 9

Author(s):

Sriprajak Krongsuk ◽

Teerakiat Kerdcharoen ◽

Supot Hannongbua

Keyword(s):

Monte Carlo ◽

Potential Energy ◽

Potential Energy Surface ◽

Monte Carlo Simulations ◽

Ab Initio ◽

Energy Surface ◽

Hydration Shell ◽

Water Molecules

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