Concepedia

Molecular Geometry Optimization

Molecular Geometry Optimization is a computational procedure in quantum chemistry that belongs to the class of structure refinement methods, specifically distinguished by its aim to determine the equilibrium atomic configuration of a molecule by minimizing its total energy with respect to nuclear coordinates within the framework of Density Functional Theory.

1.4K

Publications

111.2K

Citations

3.6K

Authors

1.1K

Institutions

Publications per year

2017–2026

244

Parents

Publications

1.4K

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

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Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

James J. P. Stewart · Journal of Molecular Modeling · 2007 · 3.7K citations · Full text

, , +9

General methods for geometry and wave function optimization

Thomas Fischer, Jan Almløf · The Journal of Physical Chemistry · 1992 · 2.6K citations

, , +6

Geometry optimizations in the zero order regular approximation for relativistic effects

Erik van Lenthe, Andreas W. Ehlers, Evert-Jan Baerends · The Journal of Chemical Physics · 1999 · 2.4K citations · Full text

, , +14

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

Sı́lvia Simon, Miquel Duran, J. J. Dannenberg · The Journal of Chemical Physics · 1996 · 2.2K citations · Full text

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1–5 of 1.4K

Authors

3.6K

  1. PP
    Péter Pulay

    University of Arkansas at Fayetteville, United States

    17 publications · 2.1K citations

    16

    h-index

  2. JB
    Jon Baker

    University of Arkansas at Fayetteville, United States

    15 publications · 1.5K citations

    15

    h-index

  3. CL
    Carlile Lavor

    Universidade Estadual de Campinas (UNICAMP), Brazil

    14 publications · 600 citations

    13

    h-index

  4. HF
    Henry F. Schaefer

    University of Georgia, United States

    17 publications · 845 citations

    13

    h-index

  5. JL
    Jerzy Leszczyński

    Jackson State University, United States

    11 publications · 364 citations

    11

    h-index

1–5 of 3.6K

Institutions

1.1K

  1. Centre National de la Recherche Scientifique

    Paris, France

    23 h-index

    71 publications

    5K citations

  2. University of Arkansas at Fayetteville

    Fayetteville, United States

    18 h-index

    56 publications

    5.7K citations

  3. University of Georgia

    Athens, United States

    16 h-index

    65 publications

    3.6K citations

  4. Eötvös Loránd University

    Budapest, Hungary

    16 h-index

    25 publications

    2.2K citations

  5. Iowa State University

    Ames, United States

    15 h-index

    38 publications

    3.2K citations

  6. Universidade Estadual de Campinas (UNICAMP)

    Campinas, Brazil

    14 h-index

    17 publications

    699 citations

  7. University of Cambridge

    Cambridge, United Kingdom

    14 h-index

    44 publications

    2.1K citations

  8. Kyoto University

    Kyoto, Japan

    14 h-index

    30 publications

    1.4K citations

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Venues

  1. The Journal of Chemical Physics

    229 publications · 25.4K citations

    74

    h-index

  2. The Journal of Physical Chemistry A

    141 publications · 7.8K citations

    48

    h-index

  3. Journal of Computational Chemistry

    114 publications · 14.8K citations

    45

    h-index

  4. Journal of Chemical Theory and Computation

    JCTC · 76 publications · 5.3K citations

    35

    h-index

  5. Chemical Physics Letters

    65 publications · 4.9K citations

    30

    h-index

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