Concepedia

Electronic Structure Theory

Electronic Structure Theory is a theoretical framework within quantum chemistry that determines the distribution and behavior of electrons in molecules by solving the Schrödinger equation under the Born–Oppenheimer approximation, distinguishing itself from other frameworks by its focus on deriving molecular properties from first-principles electronic wavefunctions and energy states.

5.3K

Publications

604K

Citations

13.2K

Authors

2.5K

Institutions

Publications per year

2017–2026

1.1K

Variants

Electronic Structure Theories

Parents

Publications

5.3K

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 90.8K citations

, , +17

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28.8K citations · Full text

, , +17

First principles methods using CASTEP

Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text

, , +17

From molecules to solids with the DMol3 approach

B. Delley · The Journal of Chemical Physics · 2000 · 10.9K citations · Full text

, , +12

Chemistry with ADF

G. te Velde, F. Matthias Bickelhaupt, Evert Jan Baerends et al. · Journal of Computational Chemistry · 2001 · 10K citations

, , +17

1–5 of 5.3K

Authors

13.2K

  1. DG
    Donald G. Truhlar

    University of Minnesota, United States

    40 publications · 5.6K citations

    31

    h-index

  2. HF
    Henry F. Schaefer

    University of Georgia, United States

    48 publications · 3.6K citations

    30

    h-index

  3. EI
    Edward I. Solomon

    Stanford University, United States

    27 publications · 2.4K citations

    25

    h-index

  4. JB
    Jean‐Luc Brédas

    Georgia Institute of Technology, United States

    20 publications · 2.7K citations

    19

    h-index

  5. TJ
    Todd J. Martı́nez

    Stanford University, United States

    19 publications · 3.1K citations

    18

    h-index

1–5 of 13.2K

Institutions

2.5K

  1. Lawrence Berkeley National Laboratory

    Berkeley, United States

    51 h-index

    266 publications

    27.5K citations

  2. University of California, Berkeley

    Berkeley, United States

    48 h-index

    234 publications

    39.3K citations

  3. Centre National de la Recherche Scientifique

    Paris, France

    48 h-index

    474 publications

    168.8K citations

  4. Stanford University

    Stanford, United States

    47 h-index

    236 publications

    27.5K citations

  5. University of Minnesota

    Minneapolis, United States

    43 h-index

    212 publications

    89.3K citations

  6. Massachusetts Institute of Technology

    Cambridge, United States

    42 h-index

    141 publications

    110.2K citations

  7. University of Cambridge

    Cambridge, United Kingdom

    37 h-index

    89 publications

    97.3K citations

  8. ETH Zurich

    Zurich, Switzerland

    34 h-index

    80 publications

    66.1K citations

1–8 of 2.5K

Venues

  1. The Journal of Chemical Physics

    758 publications · 82.5K citations

    117

    h-index

  2. 73

    h-index

  3. Physical review. B, Condensed matter

    PRB · 204 publications · 117.2K citations

    68

    h-index

  4. Journal of the American Chemical Society

    JACS · 114 publications · 12.5K citations

    63

    h-index

  5. The Journal of Physical Chemistry A

    257 publications · 16.2K citations

    59

    h-index

1–5