World's Best Scientists 2026 revealed!
Computational Materials Science
H-index 41

Computational Materials Science

Ranking & Metrics

Discipline name Position Best Scientists Publications D-Index
Materials Science 198 489 723 37
Chemistry 406 147 193 19

Additional Metrics

Number of Best Scientists*: 830
Documents by Best Scientists*: 1064
Top 100 Ranked Scientists*: 23
SCIMAGO H-index: 154
SCIMAGO SJR: 0.782
Impact Factor: 3.3

Overview

Top Research Topics at Computational Materials Science?

The primary areas of discussion in the journal are Composite material, Condensed matter physics, Molecular dynamics, Density functional theory and Finite element method. Composite material study tackled is connected to the field of Metallurgy. The Condensed matter physics study featured in it draws connections with the study of Crystallography.

Dislocation and Grain boundary are some of the facets of Crystallography tackled in Computational Materials Science. Topics in Molecular dynamics explored in it were investigated in conjunction with research in Chemical physics and Nanotechnology. The research on Density functional theory tackled can also make contributions to studies in the areas of Adsorption, Ab initio, Density of states and Thermodynamics.

The majority of Thermodynamics studies presented zero in on Bulk modulus. Computational Materials Science explores topics in Finite element method which can be helpful for research in disciplines like Mechanics, Plasticity and Forensic engineering.

  • Composite material (22.43%)
  • Condensed matter physics (18.64%)
  • Molecular dynamics (13.49%)

What are the most cited papers published in the journal?

  • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set (37111 citations)
  • A fast and robust algorithm for Bader decomposition of charge density (5404 citations)
  • First-principles computation of material properties: the ABINIT software project (2276 citations)

Research areas of the most cited articles at Computational Materials Science:

The published articles tackle a plethora of topics, such as Composite material, Finite element method, Metallurgy, Condensed matter physics and Mechanics. While work presented in the most cited papers provide substantial information on Finite element method, it also covers topics in Residual stress, Computer simulation and Forensic engineering. Issues in Condensed matter physics were discussed in the published articles, taking into consideration concepts from other disciplines like Crystallography, Density functional theory and Lattice constant.

What topics the last edition of the journal is best known for?

  • Composite material
  • Quantum mechanics
  • Organic chemistry

The previous edition focused in particular on these issues:

The journal covers a variety of subjects, including Artificial intelligence, Molecular dynamics, Thermodynamics, Composite material and Condensed matter physics. The studies in Molecular dynamics featured incorporate elements of Amorphous solid, Atom (order theory), Atom, Statistical physics and Monte Carlo method. While Computational Materials Science focused on Thermodynamics, it was also able to explore topics like Electron localization function, Melting point and Density functional theory.

It covers research in Composite material, particularly Polymer nanocomposite and how they are related with concepts in Interphase. Condensed matter physics research featured in the journal incorporates concerns from various other topics such as Hamiltonian (quantum mechanics), Thermoelectric effect, Torus and Tension (geology). Alloy, Mechanics and Microstructure are some topics wherein Phase (matter) research discussed in the journal have an impact.

The most cited articles from the last journal are:

  • Machine learning predictions of superalloy microstructure (0 citations)
  • On calculations of basic structural parameters in multi-principal element alloys using small atomistic models (0 citations)
  • Ir nanocluster shape effects on melting, surface energy and scaling behavior of self-diffusion coefficient near melting temperature (0 citations)

Papers citation over time

A key indicator for each journal is its effectiveness in reaching other researchers with the papers published at that venue.

The chart below presents the interquartile range (first quartile 25%, median 50% and third quartile 75%) of the number of citations of articles over time.

The top authors publishing in Computational Materials Science (based on the number of publications) are:

  • Siegfried Schmauder (70 papers) absent at the last edition,
  • Vadim V. Silberschmidt (37 papers) absent at the last edition,
  • Tomasz Sadowski (34 papers) absent at the last edition,
  • B. Bachir Bouiadjra (33 papers) absent at the last edition,
  • Yoshiyuki Kawazoe (32 papers) absent at the last edition.

The overall trend for top authors publishing in this journal is outlined below. The chart shows the number of publications at each edition of the journal for top authors.

Only papers with recognized affiliations are considered

The top affiliations publishing in Computational Materials Science (based on the number of publications) are:

  • Chinese Academy of Sciences (298 papers) published 1 paper at the last edition, 21 less than at the previous edition,
  • Northwestern Polytechnical University (160 papers) absent at the last edition,
  • Tsinghua University (150 papers) absent at the last edition,
  • Harbin Institute of Technology (139 papers) absent at the last edition,
  • Centre national de la recherche scientifique (139 papers) absent at the last edition.

The overall trend for top affiliations publishing in this journal is outlined below. The chart shows the number of publications at each edition of the journal for top affiliations.

Publication chance based on affiliation

The publication chance index shows the ratio of articles published by the best research institutions in the journal edition to all articles published within that journal. The best research institutions were selected based on the largest number of articles published during all editions of the journal.

The chart below presents the percentage ratio of articles from top institutions (based on their ranking of total papers).Top affiliations were grouped by their rank into the following tiers: top 1-10, top 11-20, top 21-50, and top 51+. Only articles with a recognized affiliation are considered.

During the most recent 2022 edition, 30.36% of publications had an unrecognized affiliation. Out of the publications with recognized affiliations, 7.69% were posted by at least one author from the top 10 institutions publishing in the journal. Another 7.69% included authors affiliated with research institutions from the top 11-20 affiliations. Institutions from the 21-50 range included 12.82% of all publications and 71.79% were from other institutions.

Returning Authors Index

A very common phenomenon observed among researchers publishing scientific articles is the intentional selection of journals they have already attended in the past. In particular, it is worth analyzing the case when the authors participate in the same journal from year to year.

The Returning Authors Index presented below illustrates the ratio of authors who participated in both a given as well as the previous edition of the journal in relation to all participants in a given year.

Returning Institution Index

The graph below shows the Returning Institution Index, illustrating the ratio of institutions that participated in both a given and the previous edition of the conference in relation to all affiliations present in a given year.

The experience to innovation index

Our experience to innovation index was created to show a cross-section of the experience level of authors publishing in a journal. The index includes the authors publishing at the last edition of a journal, grouped by total number of publications throughout their academic career (P) and the total number of citations of these publications ever received (C).

The group intervals were selected empirically to best show the diversity of the authors' experiences, their labels were selected as a convenience, not as judgment. The authors were divided into the following groups:

  • Novice - P < 5 or C < 25 (the number of publications less than 5 or the number of citations less than 25),
  • Competent - P < 10 or C < 100 (the number of publications less than 10 or the number of citations less than 100),
  • Experienced - P < 25 or C < 625 (the number of publications less than 25 or the number of citations less than 625),
  • Master - P < 50 or C < 2500 (the number of publications less than 50 or the number of citations less than 2500),
  • Star - P ≥ 50 and C ≥ 2500 (both the number of publications greater than 50 and the number of citations greater than 2500).

The chart below illustrates experience levels of first authors in cases of publications with multiple authors.

Top Publications

  • HOOMD-blue: A Python package for high-performance molecular dynamics and hard particle Monte Carlo simulations

    Joshua A. Anderson;Jens Glaser;Sharon C. Glotzer

    (2020)
    557 Citations
  • Evaluating explorative prediction power of machine learning algorithms for materials discovery using k -fold forward cross-validation

    Zheng Xiong;Yuxin Cui;Zhonghao Liu;Yong Zhao

    (2020)
    312 Citations
  • Using machine learning and feature engineering to characterize limited material datasets of high-entropy alloys

    Dongbo Dai;Tao Xu;Xiao Wei;Guangtai Ding

    (2020)
    190 Citations
  • Polymer design using genetic algorithm and machine learning

    Chiho Kim;Rohit Batra;Lihua Chen;Huan Tran

    (2021)
    151 Citations
  • Screening stable and metastable ABO3 perovskites using machine learning and the materials project

    Haiying Liu;Haiying Liu;Jiucheng Cheng;Hongzhou Dong;Jianguang Feng

    (2020)
    109 Citations
  • ALKEMIE: An intelligent computational platform for accelerating materials discovery and design

    Guanjie Wang;Liyu Peng;Kaiqi Li;Linggang Zhu

    (2021)
    104 Citations
  • A multi-fidelity information-fusion approach to machine learn and predict polymer bandgap

    Abhirup Patra;Rohit Batra;Anand Chandrasekaran;Chiho Kim

    (2020)
    70 Citations
  • Spectral methods for full-field micromechanical modelling of polycrystalline materials

    Ricardo A. Lebensohn;Anthony D. Rollett

    (2020)
    70 Citations
  • Adaptive characterization of microstructure dataset using a two stage machine learning approach

    (2020)
    67 Citations

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Best Scientists Contributing to This Journal