Concepedia

Molecular Orbital Analysis

Molecular Orbital Analysis is a theoretical method in quantum chemistry that, as a subclass of electronic structure analysis, employs molecular orbital theory to describe and predict the distribution and behavior of electrons in molecules by constructing and examining the wavefunctions arising from the linear combination of atomic orbitals.

7.2K

Publications

473.4K

Citations

17.2K

Authors

2.8K

Institutions

Publications per year

2017–2026

828

Parents

Publications

7.2K

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

R. Krishnan, J. Stephen Binkley, Rolf Seeger et al. · The Journal of Chemical Physics · 1980 · 17.5K citations

, , +11

The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.7K citations

, , +14

Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules

R. Ditchfield, Warren J. Hehre, John A. Pople · The Journal of Chemical Physics · 1971 · 10.5K citations

, , +15

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

Andreas Klamt, Gerrit Schüürmann · Journal of the Chemical Society Perkin Transactions 2 · 1993 · 9.4K citations

, , +17

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Michael J. Frisch, John A. Pople, J. Stephen Binkley · The Journal of Chemical Physics · 1984 · 8.5K citations

, , +14

1–5 of 7.2K

Authors

17.2K

  1. JA
    John A. Pople

    Carnegie Mellon University, United States

    76 publications · 73.8K citations

    59

    h-index

  2. KM
    Keiji Morokuma

    Emory University, United States

    55 publications · 5.8K citations

    32

    h-index

  3. DG
    Dmitri G. Fedorov

    National Institute of Advanced Industrial Science and Technology, Japan

    52 publications · 4.9K citations

    31

    h-index

  4. JE
    Janet E. Del Bene

    Youngstown State University, United States

    46 publications · 2.7K citations

    30

    h-index

  5. KK
    Kazuo Kitaura

    National Institute of Advanced Industrial Science and Technology, Japan

    37 publications · 3.7K citations

    27

    h-index

1–5 of 17.2K

Institutions

2.8K

  1. Kyoto University

    Kyoto, Japan

    48 h-index

    479 publications

    28.1K citations

  2. Centre National de la Recherche Scientifique

    Paris, France

    42 h-index

    388 publications

    15.4K citations

  3. The University of Tokyo

    Tokyo, Japan

    41 h-index

    362 publications

    16.1K citations

  4. National Institute of Advanced Industrial Science and Technology

    Tsukuba, Japan

    41 h-index

    210 publications

    14.9K citations

  5. The University of Osaka

    Osaka, Japan

    40 h-index

    315 publications

    19.4K citations

  6. University of California, Berkeley

    Berkeley, United States

    38 h-index

    115 publications

    13.5K citations

  7. Japan Science and Technology Agency

    Tokyo, Japan

    36 h-index

    179 publications

    11.3K citations

  8. Tohoku University

    Sendai, Japan

    33 h-index

    222 publications

    10.1K citations

1–8 of 2.8K

Venues

  1. The Journal of Chemical Physics

    839 publications · 120.6K citations

    120

    h-index

  2. Journal of the American Chemical Society

    JACS · 478 publications · 39.2K citations

    100

    h-index

  3. The Journal of Physical Chemistry A

    330 publications · 14.9K citations

    61

    h-index

  4. Inorganic Chemistry

    251 publications · 10.6K citations

    56

    h-index

  5. The Journal of Physical Chemistry

    139 publications · 9.2K citations

    48

    h-index

1–5