Concepedia

Computational Quantum Chemistry

Comput游戏副本 Quantum Chemistry is a branch of quantum chemistry that employs computational methods and algorithms to solve the Schrödinger equation for molecular systems, thereby predicting and interpreting their electronic structure, properties, and behavior.

8.1K

Publications

1M

Citations

14.2K

Authors

2.9K

Institutions

Publications per year

2017–2026

1.8K

Parents

Children

Publications

8.1K

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 83.6K citations

, , +17

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

, , +17

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

, , +15

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations

, , +17

General atomic and molecular electronic structure system

Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz et al. · Journal of Computational Chemistry · 1993 · 20.2K citations

, , +17

1–5 of 8.1K

Authors

14.2K

  1. RJ
    Rodney J. Bartlett

    University of Florida, United States

    49 publications · 15.6K citations

    38

    h-index

  2. HF
    Henry F. Schaefer

    University of Georgia, United States

    58 publications · 11.5K citations

    38

    h-index

  3. FN
    Frank Neese

    Max Planck Institute for Chemical Energy Conversion, Germany

    39 publications · 37.3K citations

    34

    h-index

  4. MR
    Markus Reiher

    ETH Zurich, Switzerland

    43 publications · 8.7K citations

    33

    h-index

  5. AA
    Alán Aspuru‐Guzik

    Harvard University, United States

    40 publications · 17K citations

    33

    h-index

1–5 of 14.2K

Institutions

2.9K

  1. University of California, Berkeley

    Berkeley, United States

    67 h-index

    447 publications

    217.6K citations

  2. Centre National de la Recherche Scientifique

    Paris, France

    63 h-index

    617 publications

    48.3K citations

  3. Lawrence Berkeley National Laboratory

    Berkeley, United States

    61 h-index

    323 publications

    39.5K citations

  4. University of Florida

    Gainesville, United States

    58 h-index

    240 publications

    49.2K citations

  5. Argonne National Laboratory

    Lemont, United States

    57 h-index

    230 publications

    71.5K citations

  6. University of Cambridge

    Cambridge, United Kingdom

    57 h-index

    245 publications

    34.7K citations

  7. University of Chicago

    Chicago, United States

    48 h-index

    220 publications

    14K citations

  8. University of Minnesota

    Minneapolis, United States

    47 h-index

    215 publications

    53.4K citations

1–8 of 2.9K

Venues

  1. The Journal of Chemical Physics

    2.1K publications · 314.3K citations

    204

    h-index

  2. Journal of Chemical Theory and Computation

    JCTC · 424 publications · 33.2K citations

    87

    h-index

  3. Chemical Physics Letters

    416 publications · 32.4K citations

    74

    h-index

  4. International Journal of Quantum Chemistry

    512 publications · 24.5K citations

    69

    h-index

  5. Journal of Computational Chemistry

    216 publications · 85.5K citations

    64

    h-index

1–5