Concepedia

Computational Thermodynamics

Computational Thermodynamics is a computational method employed to model and calculate thermodynamic properties, equilibrium states, and phase diagrams of material systems through numerical simulation of fundamental thermodynamic functions and their derivatives.

11.8K

Publications

911.7K

Citations

26.3K

Authors

4.2K

Institutions

Publications per year

2017–2026

2.9K

Parents

Children

Publications

11.8K

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 120.5K citations

, , +15

Optimization by Simulated Annealing

Scott Kirkpatrick, C. D. Gelatt, M.P. Vecchi · Science · 1983 · 44.6K citations

, , +10

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations

, , +17

Optimization of parameters for semiempirical methods I. Method

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 7.6K citations

, , +4

An internally consistent thermodynamic data set for phases of petrological interest

T. J. B. Holland, Roger Powell · Journal of Metamorphic Geology · 1998 · 4.8K citations

, , +17

1–5 of 11.8K

Authors

26.3K

  1. AH
    Amir H. Mohammadi

    University of KwaZulu-Natal, South Africa

    68 publications · 3.7K citations

    37

    h-index

  2. DR
    Dominique Richon

    École Nationale Supérieure des Mines de Paris, France

    46 publications · 3.2K citations

    35

    h-index

  3. AZ
    Athanassios Z. Panagiotopoulos

    Princeton University, United States

    37 publications · 7.9K citations

    30

    h-index

  4. CV
    Carlos Vega

    Universidad Complutense de Madrid, Spain

    39 publications · 9.9K citations

    28

    h-index

  5. ZL
    Zi‐Kui Liu

    Pennsylvania State University, United States

    63 publications · 3.7K citations

    27

    h-index

1–5 of 26.3K

Institutions

4.2K

  1. Centre National de la Recherche Scientifique

    Paris, France

    72 h-index

    923 publications

    46.2K citations

  2. National Institute of Standards and Technology

    Gaithersburg, United States

    50 h-index

    291 publications

    19.8K citations

  3. University of California, Berkeley

    Berkeley, United States

    47 h-index

    196 publications

    25.9K citations

  4. Pennsylvania State University

    State College, United States

    45 h-index

    325 publications

    19.3K citations

  5. École Nationale Supérieure des Mines de Paris

    Paris, France

    44 h-index

    186 publications

    11.6K citations

  6. Technical University of Denmark

    Kongens Lyngby, Denmark

    43 h-index

    274 publications

    20.5K citations

  7. Chinese Academy of Sciences

    Beijing, China

    42 h-index

    314 publications

    16.6K citations

  8. Delft University of Technology

    Delft, The Netherlands

    42 h-index

    329 publications

    13.7K citations

1–8 of 4.2K

Venues

  1. The Journal of Chemical Physics

    883 publications · 103.1K citations

    115

    h-index

  2. Physical Review Letters

    PRL · 167 publications · 18.5K citations

    74

    h-index

  3. Fluid Phase Equilibria

    611 publications · 27.2K citations

    74

    h-index

  4. Industrial & Engineering Chemistry Research

    313 publications · 14.5K citations

    61

    h-index

  5. Calphad

    298 publications · 24.1K citations

    56

    h-index

1–5

See also

Computational Thermodynamics

Core Methods

Thermodynamic Models

Applications

Validation