Journal of Computational Chemistry

Aims & Scope

This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials.

The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications.

Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.

View Aims & Scope

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Metrics & Ranking

Impact Factor

Year	Value
2025	4.8
2024	3.40

SJR (SCImago Journal Rank)

Year	Value
2024	0.933

Quartile

Year	Value
2024	Q1

h-index

Year	Value
2024	218

Journal Rank

Year	Value
2024	5412

Journal Citation Indicator

Year	Value
2024	16195

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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 Chemistry 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.

• UCSF Chimera—A visualization system for exploratory research and analysis

  Citation: 41490

  Authors: Eric F., Thomas D., Conrad C., Gregory S., Daniel M., Elaine C., Thomas E.

• Multiwfn: A multifunctional wavefunction analyzer

  Citation: 35161

  Authors: Tian, Feiwu

• AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

  Citation: 28892

  Authors: Oleg, Arthur J.

• Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction

  Citation: 27820

  Authors: Stefan

• Effect of the damping function in dispersion corrected density functional theory

  Citation: 22513

  Authors: Stefan, Stephan, Lars

• AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

  Citation: 20388

  Authors: Garrett M., Ruth, William, Michel F., Richard K., David S., Arthur J.

• General atomic and molecular electronic structure system

  Citation: 18872

  Authors: Michael W., Kim K., Jerry A., Steven T., Mark S., Jan H., Shiro, Nikita, Kiet A., Shujun, Theresa L., Michel, John A.

• Development and testing of a general amber force field

  Citation: 16362

  Authors: Junmei, Romain M., James W., Peter A., David A.

• GROMACS: Fast, flexible, and free

  Citation: 16331

  Authors: David, Erik, Berk, Gerrit, Alan E., Herman J. C.

• Scalable molecular dynamics with NAMD

  Citation: 15366

  Authors: James C., Rosemary, Wei, James, Emad, Elizabeth, Christophe, Robert D., Laxmikant, Klaus

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