Concepedia

Material Modeling

Material Modeling is a computational methodology within computational chemistry that employs mathematical and physical principles to simulate and predict the structural, electronic, and thermodynamic properties of matter at the atomic and molecular levels, distinguishing itself by its focus on the design and analysis of materials with targeted functionalities.

15.3K

Publications

1M

Citations

40.2K

Authors

5.3K

Institutions

Publications per year

2017–2026

6.9K

Variants

Materials Modeling

Parents

Children

Publications

15.3K

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

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier et al. · APL Materials · 2013 · 12.7K citations · Full text

, , +17

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

Aidan P. Thompson, Hasan Metin Aktulga, Richard Berger et al. · Computer Physics Communications · 2021 · 11.5K citations · Full text

, , +16

First principles phonon calculations in materials science

Atsushi Togo, Isao Tanaka · Scripta Materialia · 2015 · 11.3K citations · Full text

, , +14

Advanced capabilities for materials modelling with Quantum ESPRESSO

Journal of Physics Condensed Matter · 2017 · 7.5K citations · Full text

, , +16

1–5 of 15.3K

Authors

40.2K

  1. BS
    Berend Smit

    University of California, Berkeley, United States

    42 publications · 10.4K citations

    33

    h-index

  2. KA
    Kristin A. Persson

    Lawrence Berkeley National Laboratory, United States

    42 publications · 19.9K citations

    30

    h-index

  3. AC
    Adri C. T. van Duin

    Pennsylvania State University, United States

    47 publications · 2.5K citations

    29

    h-index

  4. RQ
    Randall Q. Snurr

    Northwestern University, United States

    31 publications · 4.5K citations

    29

    h-index

  5. GC
    Gerbrand Ceder

    Massachusetts Institute of Technology, United States

    34 publications · 18.6K citations

    28

    h-index

1–5 of 40.2K

Institutions

5.3K

  1. Northwestern University

    Evanston, United States

    88 h-index

    753 publications

    120.5K citations

  2. Centre National de la Recherche Scientifique

    Paris, France

    83 h-index

    1.3K publications

    274.6K citations

  3. Massachusetts Institute of Technology

    Cambridge, United States

    73 h-index

    630 publications

    293.5K citations

  4. University of California, Berkeley

    Berkeley, United States

    73 h-index

    456 publications

    63.3K citations

  5. Los Alamos National Laboratory

    Los Alamos, United States

    71 h-index

    426 publications

    47K citations

  6. Lawrence Berkeley National Laboratory

    Berkeley, United States

    70 h-index

    536 publications

    227.9K citations

  7. University of Cambridge

    Cambridge, United Kingdom

    64 h-index

    391 publications

    36.7K citations

  8. Georgia Institute of Technology

    Atlanta, United States

    59 h-index

    447 publications

    33K citations

1–8 of 5.3K

Venues

  1. npj Computational Materials

    252 publications · 30.4K citations

    84

    h-index

  2. Acta Materialia

    228 publications · 20.2K citations

    80

    h-index

  3. Physical review. B, Condensed matter

    PRB · 228 publications · 28.4K citations

    77

    h-index

  4. Computational Materials Science

    532 publications · 31.3K citations

    77

    h-index

  5. Physical Review B

    PRB · 199 publications · 19.6K citations

    66

    h-index

1–5