Wiley Interdisciplinary Reviews: Computational Molecular Science

Aims & Scope

The computational molecular sciences utilize the techniques of rigorous chemical as well as physical theories and computer-based modeling, relying on specialized hardware and software development, algorithm design, and database management to examine and elucidate all aspects of the molecular sciences.

These approaches bridge chemistry, biology, and the materials sciences and have connections to neighboring chemical as well as biological application-driven fields.

WIREs Computational Molecular Science will review and highlight research from all these fields..

View Aims & Scope

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Metrics & Ranking

Impact Factor

Year	Value
2025	27
2024	16.80

SJR (SCImago Journal Rank)

Year	Value
2024	4.501

Quartile

Year	Value
2024	Q1

h-index

Year	Value
2024	116

Journal Rank

Year	Value
2024	343

Journal Citation Indicator

Year	Value
2024	7673

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Abstracting & Indexing

Journal is indexed in leading academic databases, ensuring global visibility and accessibility of our peer-reviewed research.

• Scopus
• Google Scholar
• Web of Science

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Subjects & Keywords

Journal’s research areas, covering key disciplines and specialized sub-topics in Biochemistry, Genetics and Molecular Biology, Chemistry, Computer Science, Materials Science and Mathematics, designed to support cutting-edge academic discovery.

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Most Cited Articles

The Most Cited Articles section features the journal's most impactful research, based on citation counts. These articles have been referenced frequently by other researchers, indicating their significant contribution to their respective fields.

• The ORCA program system

  Citation: 10227

  Authors: Frank

• Software update: the ORCA program system, version 4.0

  Citation: 4392

  Authors: Frank

• Software update: The <scp>ORCA</scp> program system—Version 5.0

  Citation: 3430

  Authors: Frank

• Molpro: a general‐purpose quantum chemistry program package

  Citation: 3052

  Authors: Hans‐Joachim, Peter J., Gerald, Frederick R., Martin

• <scp>cp2k:</scp> atomistic simulations of condensed matter systems

  Citation: 2349

  Authors: Jürg, Marcella, Florian, Joost

• Density functional theory with London dispersion corrections

  Citation: 2173

  Authors: Stefan

• An overview of the Amber biomolecular simulation package

  Citation: 1999

  Authors: Romelia, David A., Ross C.

• Quantum‐mechanical condensed matter simulations with CRYSTAL

  Citation: 1422

  Authors: Roberto, Alessandro, Roberto, Claudio M., Bartolomeo, Lorenzo, Michel, Silvia, Jacopo, Simone, Bernard

• The electrostatic potential: an overview

  Citation: 1355

  Authors: Jane S., Peter

• P<scp>y</scp>SCF: the Python‐based simulations of chemistry framework

  Citation: 1337

  Authors: Qiming, Timothy C., Nick S., George H., Sheng, Zhendong, Junzi, James D., Elvira R., Sandeep, Sebastian, Garnet Kin‐Lic

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