Concepedia

Open-shell Density Functional Theory

Open-Shell Density Functional Theory is a computational quantum mechanical modeling method within the broader class of density functional theories that specifically accounts for systems with unpaired electrons by incorporating spin polarization in the electronic structure description.

369

Publications

33.3K

Citations

863

Authors

380

Institutions

Publications per year

2017–2026

60

Variants

Open-shell Dft

Parents

Publications

369

<i>Ab initio</i>molecular dynamics for open-shell transition metals

Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 8.2K citations

, , +14

Self-Consistent Field Theory for Open Shells of Electronic Systems

Clemens Roothaan · Reviews of Modern Physics · 1960 · 2K citations

, , +12

Oligoacenes:  Theoretical Prediction of Open-Shell Singlet Diradical Ground States

Michael Bendikov, Hieu M. Duong, Kyle Starkey et al. · Journal of the American Chemical Society · 2004 · 725 citations

, , +17

Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory

Tian Lu, Qinxue Chen · The Journal of Physical Chemistry A · 2023 · 449 citations

, , +12

Current-dependent extension of the Perdew–Burke–Ernzerhof exchange-correlation functional

Sergey N. Maximoff, Matthias Ernzerhof, Gustavo E. Scuseria · The Journal of Chemical Physics · 2004 · 372 citations

, , +17

1–5 of 369

Authors

863

  1. MN
    Masayoshi Nakano

    The University of Osaka, Japan

    11 publications · 651 citations

    11

    h-index

  2. WL
    Wenjian Liu

    Peking University, China

    9 publications · 662 citations

    9

    h-index

  3. VS
    Volker Staemmler

    Ruhr University Bochum, Germany

    9 publications · 382 citations

    9

    h-index

  4. BC
    Benoı̂t Champagne

    University of Namur, Belgium

    8 publications · 478 citations

    8

    h-index

  5. MH
    Martin Head‐Gordon

    University of California, Berkeley, United States

    7 publications · 506 citations

    7

    h-index

1–5 of 863

Institutions

380

  1. The University of Osaka

    Osaka, Japan

    12 h-index

    66 publications

    5K citations

  2. Centre National de la Recherche Scientifique

    Paris, France

    11 h-index

    28 publications

    1.1K citations

  3. University of California, Berkeley

    Berkeley, United States

    11 h-index

    32 publications

    2K citations

  4. Peking University

    Beijing, China

    10 h-index

    24 publications

    1.8K citations

  5. Ruhr University Bochum

    Bochum, Germany

    10 h-index

    24 publications

    1.9K citations

  6. Lawrence Berkeley National Laboratory

    Berkeley, United States

    9 h-index

    19 publications

    1.4K citations

  7. Kyoto University

    Kyoto, Japan

    9 h-index

    16 publications

    1.7K citations

  8. State Key Laboratory of Rare Earth Materials Chemistry and Application

    Beijing, China

    8 h-index

    22 publications

    1.7K citations

1–8 of 380

Venues

  1. The Journal of Chemical Physics

    109 publications · 8K citations

    48

    h-index

  2. Journal of Chemical Theory and Computation

    JCTC · 31 publications · 2.2K citations

    24

    h-index

  3. The Journal of Physical Chemistry A

    21 publications · 1.8K citations

    19

    h-index

  4. Chemical Physics Letters

    30 publications · 1.8K citations

    19

    h-index

  5. Theoretical Chemistry Accounts

    14 publications · 718 citations

    13

    h-index

1–5