Methods for calculations in quantum chemistry V. ?Huckel? program for machine calculation of the electronic structure of molecules

Yu. A. Kruglyak; B. N. Pshenichnyi; V. S. Kvakush; Yu. I. Gorlov

doi:10.1007/bf00747109

Methods for calculations in quantum chemistry V. ?Huckel? program for machine calculation of the electronic structure of molecules

Journal of Structural Chemistry ◽

10.1007/bf00747109 ◽

1966 ◽

Vol 6 (6) ◽

pp. 865-869

Author(s):

Yu. A. Kruglyak ◽

B. N. Pshenichnyi ◽

V. S. Kvakush ◽

Yu. I. Gorlov

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Structure Of Molecules ◽

Machine Calculation

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Some comments on the present situation of quantum chemistry in view of the discussions at the Dubrovnik workshop on the electronic structure of molecules

Pure and Applied Chemistry ◽

10.1351/pac198961122185 ◽

1989 ◽

Vol 61 (12) ◽

pp. 2185-2194 ◽

Cited By ~ 1

Author(s):

P.-O. Lowdin

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Present Situation ◽

Structure Of Molecules

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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

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Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl10O17:Eu2+Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements

Japanese Journal of Applied Physics ◽

10.1143/jjap.46.2534 ◽

2007 ◽

Vol 46 (4B) ◽

pp. 2534-2541 ◽

Cited By ~ 11

Author(s):

Hiroaki Onuma ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

Akira Endou ◽

Hiromitsu Takaba ◽

...

Keyword(s):

Electronic Structure ◽

Rare Earth ◽

Quantum Chemistry ◽

Rare Earth Elements ◽

Large Scale ◽

Tight Binding ◽

Structure Calculation ◽

Chemistry Method ◽

Blue Phosphor ◽

Quantum Chemistry Method

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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

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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

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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

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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

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Unravelling the electronic structure and dynamics of an isolated molecular rotary motor in the gas-phase

Chemical Science ◽

10.1039/c7sc01997a ◽

2017 ◽

Vol 8 (9) ◽

pp. 6141-6148 ◽

Cited By ~ 8

Author(s):

Reece Beekmeyer ◽

Michael A. Parkes ◽

Luke Ridgwell ◽

Jamie W. Riley ◽

Jiawen Chen ◽

...

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Gas Phase ◽

Photoelectron Spectroscopy ◽

Structure And Dynamics ◽

Quantum Chemistry Calculations ◽

Anion Photoelectron Spectroscopy ◽

Rotary Motor

Anion photoelectron spectroscopy and quantum chemistry calculations are employed to probe the electronic structure and dynamics of a unidirectional molecular rotary motor anion in the gas-phase.

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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

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Electronic structure of molecules: use of symmetry

Orbital Approach to the Electronic Structure of Solids ◽

10.1093/acprof:oso/9780199534937.003.0002 ◽

2012 ◽

pp. 14-42

Author(s):

Enric Canadell ◽

Marie-Liesse Doublet ◽

Christophe Iung

Keyword(s):

Electronic Structure ◽

Structure Of Molecules

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