Concepedia

Electronic Structure Effects

Electronic Structure Effects is a theoretical framework in nanocatalysis and phase stability that characterizes how variations in the distribution and energy states of electrons at the atomic and nanoscale levels influence catalytic activity and thermodynamic stability, thereby distinguishing it from bulk electronic or purely geometric effects.

2.9K

Publications

237.5K

Citations

10.8K

Authors

2K

Institutions

Publications per year

2017–2026

651

Parents

Publications

2.9K

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich et al. · The Journal of Chemical Physics · 2010 · 56.9K citations

, , +14

Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study

S. L. Dudarev, Gianluigi A. Botton, Sergey Y. Savrasov et al. · Physical review. B, Condensed matter · 1998 · 14.8K citations

, , +17

Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

Curt M. Breneman, Kenneth B. Wiberg · Journal of Computational Chemistry · 1990 · 4.8K citations

, , +17

Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.

Robert G. Parr · Proceedings of the National Academy of Sciences · 1985 · 1.7K citations · Full text

, , +14

Perspective on density functional theory

The Journal of Chemical Physics · 2012 · 1.6K citations · Full text

, , +13

1–5 of 2.9K

Authors

10.8K

  1. JF
    John F. Hartwig

    University of California, Berkeley, United States

    11 publications · 1.3K citations

    11

    h-index

  2. FA
    F. Ann Walker

    University of Arizona, United States

    10 publications · 697 citations

    10

    h-index

  3. DR
    David R. Yarkony

    Johns Hopkins University, United States

    9 publications · 421 citations

    9

    h-index

  4. CH
    Charles H. DePuy

    University of Colorado Boulder, United States

    8 publications · 204 citations

    8

    h-index

  5. KN
    K. N. Houk

    University of California, Los Angeles, United States

    8 publications · 480 citations

    8

    h-index

1–5 of 10.8K

Institutions

2K

  1. Centre National de la Recherche Scientifique

    Paris, France

    42 h-index

    339 publications

    20.4K citations

  2. Chinese Academy of Sciences

    Beijing, China

    40 h-index

    259 publications

    18.8K citations

  3. Argonne National Laboratory

    Lemont, United States

    21 h-index

    63 publications

    6.9K citations

  4. University of California, Berkeley

    Berkeley, United States

    21 h-index

    86 publications

    12.4K citations

  5. Lawrence Berkeley National Laboratory

    Berkeley, United States

    20 h-index

    58 publications

    4.3K citations

  6. ETH Zurich

    Zurich, Switzerland

    20 h-index

    64 publications

    4.2K citations

  7. The University of Osaka

    Osaka, Japan

    20 h-index

    99 publications

    19.5K citations

  8. Beijing National Laboratory for Molecular Sciences

    Beijing, China

    19 h-index

    102 publications

    5.4K citations

1–8 of 2K

Venues

  1. Journal of the American Chemical Society

    JACS · 200 publications · 15.8K citations

    72

    h-index

  2. Inorganic Chemistry

    115 publications · 6.4K citations

    45

    h-index

  3. The Journal of Chemical Physics

    105 publications · 65K citations

    43

    h-index

  4. The Journal of Organic Chemistry

    JOC · 157 publications · 5.7K citations

    41

    h-index

  5. Chemistry - A European Journal

    72 publications · 3.9K citations

    40

    h-index

1–5