Concepedia

Effective Core Potentials

Effective Core Potentials is a computational chemistry method that replaces the core electrons of an atom with a simplified potential function to reduce computational cost while preserving the essential electronic structure effects in ab initio quantum mechanical calculations.

1.2K

Publications

118.7K

Citations

2.1K

Authors

745

Institutions

Publications per year

2017–2026

83

Variants

Effective Core Potential

Parents

Publications

1.2K

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 15.5K citations

, , +15

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

P. Jeffrey Hay, Willard R. Wadt · The Journal of Chemical Physics · 1985 · 13.7K citations

, , +16

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

Willard R. Wadt, P. Jeffrey Hay · The Journal of Chemical Physics · 1985 · 10K citations

, , +17

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

Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms

Walter J. Stevens, Morris Krauss, Harold Basch et al. · Canadian Journal of Chemistry · 1992 · 2.2K citations · Full text

, , +16

1–5 of 1.2K

Authors

2.1K

  1. PJ
    P. Jeffrey Hay

    Los Alamos National Laboratory, United States

    27 publications · 43K citations

    26

    h-index

  2. RL
    Richard L. Martin

    Los Alamos National Laboratory, United States

    16 publications · 3.2K citations

    16

    h-index

  3. WC
    Walter C. Ermler

    Stevens Institute of Technology, United States

    17 publications · 2.8K citations

    16

    h-index

  4. MK
    Mariusz Kłobukowski

    University of Alberta, Canada

    20 publications · 770 citations

    16

    h-index

  5. GF
    Gernot Frenking

    Philipps University of Marburg, Germany

    16 publications · 920 citations

    15

    h-index

1–5 of 2.1K

Institutions

745

  1. Los Alamos National Laboratory

    Los Alamos, United States

    30 h-index

    35 publications

    43.3K citations

  2. Centre National de la Recherche Scientifique

    Paris, France

    28 h-index

    52 publications

    2K citations

  3. Ames Research Center

    Mountain View, United States

    20 h-index

    22 publications

    1.5K citations

  4. Université Toulouse III - Paul Sabatier

    Toulouse, France

    20 h-index

    23 publications

    1.1K citations

  5. The Ohio State University

    Columbus, United States

    19 h-index

    21 publications

    1.8K citations

  6. University of Alberta

    Edmonton, Canada

    18 h-index

    25 publications

    1.1K citations

  7. University of Wuppertal

    Wuppertal, Germany

    17 h-index

    27 publications

    1.2K citations

  8. Laboratoire de Chimie et Physique Quantiques

    Toulouse, France

    17 h-index

    18 publications

    989 citations

1–8 of 745

Venues

  1. The Journal of Chemical Physics

    304 publications · 66.5K citations

    82

    h-index

  2. The Journal of Physical Chemistry A

    134 publications · 7.1K citations

    43

    h-index

  3. Journal of Computational Chemistry

    41 publications · 2.7K citations

    29

    h-index

  4. Journal of Chemical Theory and Computation

    JCTC · 41 publications · 5.6K citations

    25

    h-index

  5. Chemical Physics Letters

    51 publications · 2K citations

    25

    h-index

1–5