Molecular Simulation

Aims & Scope

Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.

Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.

The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged.

Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics.

This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.

View Aims & Scope

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Metrics & Ranking

Impact Factor

Year	Value
2025	2
2024	1.90

SJR (SCImago Journal Rank)

Year	Value
2024	0.374

Quartile

Year	Value
2024	Q3

h-index

Year	Value
2024	74

Journal Rank

Year	Value
2024	14483

Journal Citation Indicator

Year	Value
2024	1106

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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 Chemical Engineering, Chemistry, Computer Science, Materials Science, Mathematics and Physics and Astronomy, 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 General Utility Lattice Program (<scp>GULP</scp>)

  Citation: 2010

  Authors: Julian D., Andrew L.

• RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

  Citation: 1673

  Authors: David, Sofía, Donald E., Randall Q.

• Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures

  Citation: 1556

  Authors: R. L., L.

• A Leap-frog Algorithm for Stochastic Dynamics

  Citation: 1215

  Authors: W. F., H. J. C.

• Computational structure characterisation tools in application to ordered and disordered porous materials

  Citation: 597

  Authors: Lev, Alex

• DL_POLY: Application to molecular simulation

  Citation: 573

  Authors: W., C.W., P.M.

• Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions

  Citation: 541

  Authors: H., H., A., K.

• Multi-property fitting and parameterization of a coarse grained model for aqueous surfactants

  Citation: 436

  Authors: W., R., M. L.

• Molecular Dynamics Simulation of the Structural and Physical Properties of the Four Polymorphs of TiO₂

  Citation: 419

  Authors: Masanori, Masaki

• The conductor-like screening model for polymers and surfaces

  Citation: 411

  Authors: B.

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