Concepedia

Quantum Mechanics Force Fields

Quantum Mechanics Force Fields is a computational framework that integrates quantum mechanical principles into the representation and prediction of interatomic forces, distinguishing it from classical force fields by explicitly accounting for electronic structure effects through ab initio or density functional methods.

343

Publications

32.3K

Citations

938

Authors

407

Institutions

Publications per year

2017–2026

67

Variants

Qm Force FieldsQuantum Mechanical Force Fields

Parents

Publications

343

Brownian Motion of a Quantum Oscillator

Julian Schwinger · Journal of Mathematical Physics · 1961 · 2.6K citations

, , +16

The ReaxFF reactive force-field: development, applications and future directions

Thomas P. Senftle, Sungwook Hong, Md Mahbubul Islam et al. · npj Computational Materials · 2016 · 2.3K citations · Full text

, , +16

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

Justin S. Smith, Olexandr Isayev, Adrián E. Roitberg · Chemical Science · 2017 · 2K citations · Full text

, , +17

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

Alpeshkumar K. Malde, L. Zuo, Matthew Breeze et al. · Journal of Chemical Theory and Computation · 2011 · 1.9K citations

, , +17

Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene

Péter Pulay, Géza Fogarasi, Gábor Pongor et al. · Journal of the American Chemical Society · 1983 · 1.6K citations

, , +17

1–5 of 343

Authors

938

  1. PP
    Péter Pulay

    University of Arkansas at Fayetteville, United States

    13 publications · 3.3K citations

    13

    h-index

  2. YN
    Yu. N. Panchenko

    Philadelphia University, United States

    11 publications · 251 citations

    11

    h-index

  3. GF
    Géza Fogarasi

    Eötvös Loránd University, Hungary

    12 publications · 2.3K citations

    11

    h-index

  4. DJ
    Daniel J. Cole

    University of Nottingham, United Kingdom

    8 publications · 559 citations

    8

    h-index

  5. JM
    Jan M. L. Martin

    Weizmann Institute of Science, Israel

    7 publications · 1.2K citations

    7

    h-index

1–5 of 938

Institutions

407

  1. Eötvös Loránd University

    Budapest, Hungary

    17 h-index

    57 publications

    9.5K citations

  2. Centre National de la Recherche Scientifique

    Paris, France

    14 h-index

    38 publications

    2K citations

  3. Sorbonne Université

    Paris, France

    11 h-index

    24 publications

    1.2K citations

  4. Laboratoire de Chimie Théorique

    Paris, France

    11 h-index

    26 publications

    2.1K citations

  5. Lomonosov Moscow State University

    Moscow, Russia

    11 h-index

    18 publications

    532 citations

  6. The University of Texas at Austin

    Austin, United States

    10 h-index

    16 publications

    3.4K citations

  7. University of Pisa

    Pisa, Italy

    7 h-index

    12 publications

    702 citations

  8. Newcastle University

    Newcastle upon Tyne, United Kingdom

    7 h-index

    11 publications

    604 citations

1–8 of 407

Venues

  1. Journal of Chemical Theory and Computation

    JCTC · 29 publications · 3.9K citations

    26

    h-index

  2. The Journal of Chemical Physics

    29 publications · 2.6K citations

    22

    h-index

  3. Journal of Computational Chemistry

    17 publications · 1.9K citations

    15

    h-index

  4. Journal of Molecular Structure

    17 publications · 483 citations

    13

    h-index

  5. The Journal of Physical Chemistry A

    12 publications · 1.9K citations

    12

    h-index

1–5