Monte Carlo for the electronic structure of molecules

Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules

Practical Aspects of Computational Chemistry I ◽

10.1007/978-94-007-0919-5_9 ◽

2011 ◽

pp. 255-292

Author(s):

Dmitry Yu. Zubarev ◽

Brian M. Austin ◽

William A. Lester

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Structure Of Molecules

Statistical Exploration of Electronic Structure of Molecules from Quantum Monte-Carlo Simulations

10.2172/1016359 ◽

2010 ◽

Author(s):

Mr Prabhat ◽

Dmitry Zubarev ◽

Jr., William A. Lester

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Monte Carlo Simulations ◽

Quantum Monte Carlo ◽

Structure Of Molecules ◽

Quantum Monte Carlo Simulations

Solvent Effect on the Electronic Structure of Molecules Studied by the Langevin Dipoles/Monte Carlo Approach

The Journal of Physical Chemistry A ◽

10.1021/jp962312n ◽

1997 ◽

Vol 101 (11) ◽

pp. 2159-2165 ◽

Cited By ~ 28

Author(s):

Józef Lipiński ◽

Wojciech Bartkowiak

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Solvent Effect ◽

Monte Carlo Approach ◽

Structure Of Molecules ◽

Langevin Dipoles

On quantum Monte Carlo for the electronic structure of molecules

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(91)89033-w ◽

1991 ◽

Vol 234 ◽

pp. 525-538 ◽

Cited By ~ 7

Author(s):

Brian L. Hammond ◽

Maria M. Soto ◽

Robert N. Barnett ◽

William A. Lester

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Structure Of Molecules

APPLYING QUANTUM MONTE CARLO TO THE ELECTRONIC STRUCTURE PROBLEM

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.tk13 ◽

2016 ◽

Author(s):

Andrew Powell ◽

Richard Dawes

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Quantum Monte Carlo ◽

Structure Problem

Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00255 ◽

2021 ◽

Author(s):

Tomáš Rauch ◽

Miguel A. L. Marques ◽

Silvana Botti

Keyword(s):

Electronic Structure ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Structure Of Molecules ◽

Correlation Potential

Study of the Electronic Structure of Molecules. XIII. Bond Energy Analysis for the Ethane Molecule

The Journal of Chemical Physics ◽

10.1063/1.1674872 ◽

1971 ◽

Vol 54 (2) ◽

pp. 521-529 ◽

Cited By ~ 28

Author(s):

E. Clementi ◽

W. von Niessen

Keyword(s):

Electronic Structure ◽

Bond Energy ◽

Energy Analysis ◽

Structure Of Molecules ◽

Ethane Molecule

Theoretical investigation of the electron-vibrational spectra and the electronic structure of molecules of phenylacetylene and benzonitrile in the excited electronic state B1

Theoretical and Experimental Chemistry ◽

10.1007/bf00520377 ◽

1978 ◽

Vol 13 (3) ◽

pp. 294-298

Author(s):

L. S. Kostyuchenko ◽

L. M. Sverdlov ◽

A. Yu. Slepukhin

Keyword(s):

Electronic Structure ◽

Electronic State ◽

Theoretical Investigation ◽

Vibrational Spectra ◽

Excited Electronic State ◽

Structure Of Molecules

Electronic Structure of Molecules, Clusters and Surfaces Using Ab Initio Relativistic Effective Core and Core/Valence Polarization Potentials

Relativistic and Electron Correlation Effects in Molecules and Solids - NATO ASI Series ◽

10.1007/978-1-4899-1340-1_4 ◽

1994 ◽

pp. 71-103

Author(s):

W. C. Ermler ◽

M. M. Marino

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Of Molecules

Molecular Orbital Theory and the Electronic Structure of Molecules

Spectroscopy of Pharmaceutical Solids - Drugs and the Pharmaceutical Sciences ◽

10.1201/9780849361333.pt3 ◽

2006 ◽

pp. 91-120

Author(s):

Harry Brittain

Keyword(s):

Electronic Structure ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Structure Of Molecules