Journal of Chemical Theory and Computation

Aims & Scope

The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.

Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal.

Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding.

The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics.

The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.

View Aims & Scope

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Metrics & Ranking

Impact Factor

Year	Value
2025	5.5
2024	5.70

SJR (SCImago Journal Rank)

Year	Value
2024	1.482

Quartile

Year	Value
2024	Q1

h-index

Year	Value
2024	235

Journal Rank

Year	Value
2024	2442

Journal Citation Indicator

Year	Value
2024	12045

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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 Computer Science, 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.

• GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

  Citation: 14437

  Authors: Berk, Carsten, David, Erik

• ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

  Citation: 9023

  Authors: James A., Carmenza, Koushik, Lauren, Kevin E., Carlos

• PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

  Citation: 6368

  Authors: Daniel R., Thomas E.

• Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone Ï•, ψ and Side-Chain χ₁ and χ₂ Dihedral Angles

  Citation: 4307

  Authors: Robert B., Xiao, Jihyun, Pedro E. M., Jeetain, Michael, Alexander D.

• PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical p<i>K</i>_aPredictions

  Citation: 3872

  Authors: Mats H. M., Chresten R., Michal, Jan H.

• <i>MMPBSA.py</i>: An Efficient Program for End-State Free Energy Calculations

  Citation: 3819

  Authors: Bill R., T. Dwight, Jason M., Nadine, Holger, Adrian E.

• CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

  Citation: 3568

  Authors: Jumin, Xi, Jason M., Min Sun, Peter K., Justin A., Shuai, Joshua, Jong Cheol, Yifei, Sunhwan, Vijay S., David A., Charles L., Alexander D., Jeffery B., Wonpil

• NCIPLOT: A Program for Plotting Noncovalent Interaction Regions

  Citation: 3535

  Authors: Julia, Erin R., Shahar, Robin, Jean-Philip, David N., Weitao

• Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

  Citation: 3485

  Authors: Yan, Nathan E., Donald G.

• P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

  Citation: 3444

  Authors: Berk

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