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Molecular Simulation Template

Write in a clean editor, then format for Molecular Simulation in one click — DocuGuru applies the official Taylor & Francis template with numbered references and exports a submission-ready PDF plus the editable LaTeX source. Free to start.

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About the Molecular Simulation format

Molecular Simulation is a peer-reviewed journal published by Taylor & Francis, covering Phase Equilibria and Thermodynamics, Material Dynamics and Properties, Spectroscopy and Quantum Chemical Studies.

PublisherTaylor & Francis
Reference styleNumbered (Vancouver/NLM)
Numbered — [1], [2] in the text
1. Smith A, Jones B, Lee C. A representative article title. Molecular Simulation. 2023;12(3):45–58.

Formats any DOI in Molecular Simulation style. No sign-up.

Publishes research inPhase Equilibria and Thermodynamics Material Dynamics and Properties Spectroscopy and Quantum Chemical Studies Protein Structure and Dynamics Advanced Chemical Physics Studies
ISSN0892-7022
Citation impact (2-yr)2.07
h-index94
i10-index1,658
Total citations71,334
Top institutions publishing hereCentre National de la Recherche Scientifique
Journal websitewww.tandfonline.com
You getA submission-ready PDF and the editable LaTeX source — ready to submit.

Papers published in Molecular Simulation per year

190
2014
117
2015
117
2016
202
2017
154
2018
149
2019
154
2020
146
2021
143
2022
129
2023
112
2024
85
2025

Citation impact of Molecular Simulation by publication year

2.8K
2014
3.4K
2015
1.7K
2016
2.7K
2017
2.6K
2018
2.2K
2019
2.4K
2020
1.3K
2021
1.3K
2022
761
2023
438
2024
86
2025

Citations each year’s papers have accumulated so far — the most recent years are still building up.

Most-cited papers in Molecular Simulation

The General Utility Lattice Program (<scp>GULP</scp>)

Julian D. Gale, Andrew L. Rohl · 1 May 2003

The General Utility Lattice Program (gulp) has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented. Both the background theory is described, as well as providing a concise review of some of the previous applications…

2,261 citations Cite SaveGo to paper →
RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

David Dubbeldam, Sofı́a Calero, D. E. Ellis et al. · 26 Feb 2015

A new software package, RASPA, for simulating adsorption and diffusion of molecules in flexible nanoporous materials is presented. The code implements the latest state-of-the-art algorithms for molecular dynamics and Monte Carlo (MC) in various ensembles including symplectic/measure-preserving integrators, Ewald summation, configurational-bias MC, continuous fractional component MC, reactive MC and Baker's minimisation. We show example applications…

1,975 citations Cite SaveGo to paper →
Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures

R L McGreevy, László Pusztai · 1 Dec 1988

Abstract We have developed a new technique, based on the standard Monte Carlo simulation method with Markov chain sampling, in which a set of three dimensional particle configurations are generated that are consistent with the experimentally measured structure factor. A(Q), and radial distribution function, g(r), of a liquid or other disordered system. Consistency is determined…

1,674 citations Cite SaveGo to paper →
A Leap-frog Algorithm for Stochastic Dynamics

Wilfred F. van Gunsteren, H. J. C. Berendsen · 1 Mar 1988

Abstract A third-order algorithm for stochastic dynamics (SD) simulations is proposed, identical to the powerful molecular dynamics leap-frog algorithm in the limit of infinitely small friction coefficient γ. It belongs to the class of SD algorithms, in which the integration time step Δt is not limited by the condition Δt ≤ γ−1, but only by…

1,480 citations Cite SaveGo to paper →
Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions

Helmut Grubmüller, Helmut Heller, Andreas Windemuth et al. · 1 Mar 1991

Abstract For the purpose of molecular dynamics simulations of large biopolymers we have developed a new method to accelerate the calculation of long-range pair interactions (e.g. Coulomb interaction). The algorithm introduces distance classes to schedule updates of non-bonding interactions and to avoid unnecessary computations of interactions between particles which are far apart. To minimize the…

699 citations Cite SaveGo to paper →

Molecular Simulation template — frequently asked questions

How do I write a paper in the Molecular Simulation format?
In DocuGuru you write your manuscript in a normal editor — no LaTeX setup required — and select the Molecular Simulation template. When you export, DocuGuru compiles the paper into the official Taylor & Francis format and hands you a submission-ready PDF along with the editable LaTeX source.
What reference style does Molecular Simulation use?
Molecular Simulation uses Numbered (Vancouver/NLM) references, shown as numbered [1], [2] markers in the text. DocuGuru formats every in-text citation and the reference list in this exact style automatically. A reference appears like this: 1. Smith A, Jones B, Lee C. A representative article title. Molecular Simulation. 2023;12(3):45–58.
Do I need to know LaTeX to submit to Molecular Simulation?
No. DocuGuru generates the interact LaTeX class and compiles the PDF for you in the background, so you get a Taylor & Francis-ready Molecular Simulation document without writing any LaTeX. If you do want it, the LaTeX source is included in the export.
Can I import an existing draft into the Molecular Simulation template?
Yes. Paste or upload your current manuscript — Word, LaTeX, Markdown, or plain text — and DocuGuru reflows it into the Molecular Simulation format with correct headings, figures, tables, and numbered citations.
Who publishes Molecular Simulation?
Molecular Simulation is a multidisciplinary journal published by Taylor & Francis. DocuGuru's Molecular Simulation template matches Taylor & Francis's official submission format.
Can I export a submission-ready Molecular Simulation PDF?
Yes — DocuGuru produces a PDF built with the official Molecular Simulation template (the interact class) that is ready to submit to Taylor & Francis, together with the matching LaTeX source files.
How much does the Molecular Simulation template cost?
You can start writing in the Molecular Simulation template for free. Exporting the final submission-ready Molecular Simulation PDF and LaTeX source is part of DocuGuru's paid plans — see the app for current pricing.
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