World's Best Scientists 2026 revealed!
Molecular Simulation
H-index 16

Molecular Simulation

0892-7022

Published by: Taylor & Francis

https://www.tandfonline.com/loi/gmos20

Ranking & Metrics

Discipline name Position Best Scientists Publications D-Index
Chemistry 649 50 62 11

Additional Metrics

Number of Best Scientists*: 118
Documents by Best Scientists*: 131
Top 100 Ranked Scientists*: 6
SCIMAGO H-index: 74
SCIMAGO SJR: 0.374
Impact Factor: 2

Overview

Top Research Topics at Molecular Simulation?

Molecular Simulation is mainly concerned with subjects like Molecular dynamics, Thermodynamics, Computational chemistry, Chemical physics and Molecule. It explores topics in Molecular dynamics which can be helpful for research in disciplines like Nanotechnology, Crystallography, Physical chemistry, Statistical physics and Chemical engineering. The Nanotechnology study tackling the subject of Carbon nanotube is the focus of Molecular Simulation.

Discussions in it are anchored in the subject of Thermodynamics and the similar topic of Monte Carlo method. As a part of it, discussions in Monte Carlo method involve topics like Dynamic Monte Carlo method, Monte Carlo molecular modeling and Canonical ensemble. The main emphasis of Molecular Simulation is the subject of Computational chemistry, focusing on Density functional theory.

Molecule study tackled is connected to the field of Adsorption. Most of the Adsorption studies addressed also intersect with Inorganic chemistry.

  • Molecular dynamics (40.37%)
  • Thermodynamics (16.62%)
  • Computational chemistry (14.27%)

What are the most cited papers published in the journal?

  • The general utility lattice program (GULP) (1656 citations)
  • Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures (1241 citations)
  • A LEAP-FROG ALGORITHM FOR STOCHASTIC DYNAMICS (735 citations)

Research areas of the most cited articles at Molecular Simulation:

The most cited articles focus largely on the fields of Molecular dynamics, Thermodynamics, Statistical physics, Computational chemistry and Monte Carlo method. The journal papers tackle studies in Molecule and the interrelated subject of Diffusion to gain insights into Molecular dynamics. The most cited publications address concerns in Computational chemistry which are intertwined with other disciplines, such as Polymer and Hydrogen bond.

What topics the last edition of the journal is best known for?

  • Quantum mechanics
  • Enzyme
  • Organic chemistry

The previous edition focused in particular on these issues:

Molecular Simulation focuses largely on the fields of Molecular dynamics, Chemical engineering, Chemical physics, Composite material and Density functional theory. Thermal conductivity, Work (thermodynamics) and Polymer are some topics wherein Molecular dynamics research discussed in it have an impact. Thermal conductivity research presented is mostly focused on the subject of Thermal transport.

The journal addresses concerns in Chemical engineering which are intertwined with other disciplines, such as Scientific method and Adsorption. While Molecular Simulation focused on Adsorption, it was also able to explore topics like Surface (mathematics) and Graphene. Molecular Simulation links adjacent topics like Chemical physics with Molecule.

The most cited articles from the last journal are:

  • Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far (18 citations)
  • A review of advancements in coarse-grained molecular dynamics simulations (11 citations)
  • Fast transport of water in carbon nanotubes : a review of current accomplishments and challenges (8 citations)

Papers citation over time

A key indicator for each journal is its effectiveness in reaching other researchers with the papers published at that venue.

The chart below presents the interquartile range (first quartile 25%, median 50% and third quartile 75%) of the number of citations of articles over time.

The top authors publishing in Molecular Simulation (based on the number of publications) are:

  • Nick Quirke (23 papers) absent at the last edition,
  • Keith E. Gubbins (22 papers) absent at the last edition,
  • Yuko Okamoto (22 papers) absent at the last edition,
  • Yasuaki Hiwatari (21 papers) absent at the last edition,
  • Duong D. Do (21 papers) absent at the last edition.

The overall trend for top authors publishing in this journal is outlined below. The chart shows the number of publications at each edition of the journal for top authors.

Only papers with recognized affiliations are considered

The top affiliations publishing in Molecular Simulation (based on the number of publications) are:

  • Chinese Academy of Sciences (51 papers) published 5 papers at the last edition, 2 more than at the previous edition,
  • University of Queensland (35 papers) published 1 paper at the last edition,
  • Kanazawa University (35 papers) absent at the last edition,
  • Nagoya University (34 papers) absent at the last edition,
  • Imperial College London (30 papers) absent at the last edition.

The overall trend for top affiliations publishing in this journal is outlined below. The chart shows the number of publications at each edition of the journal for top affiliations.

Publication chance based on affiliation

The publication chance index shows the ratio of articles published by the best research institutions in the journal edition to all articles published within that journal. The best research institutions were selected based on the largest number of articles published during all editions of the journal.

The chart below presents the percentage ratio of articles from top institutions (based on their ranking of total papers).Top affiliations were grouped by their rank into the following tiers: top 1-10, top 11-20, top 21-50, and top 51+. Only articles with a recognized affiliation are considered.

During the most recent 2021 edition, 4.49% of publications had an unrecognized affiliation. Out of the publications with recognized affiliations, 11.41% were posted by at least one author from the top 10 institutions publishing in the journal. Another 5.37% included authors affiliated with research institutions from the top 11-20 affiliations. Institutions from the 21-50 range included 8.72% of all publications and 74.50% were from other institutions.

Returning Authors Index

A very common phenomenon observed among researchers publishing scientific articles is the intentional selection of journals they have already attended in the past. In particular, it is worth analyzing the case when the authors participate in the same journal from year to year.

The Returning Authors Index presented below illustrates the ratio of authors who participated in both a given as well as the previous edition of the journal in relation to all participants in a given year.

Returning Institution Index

The graph below shows the Returning Institution Index, illustrating the ratio of institutions that participated in both a given and the previous edition of the conference in relation to all affiliations present in a given year.

The experience to innovation index

Our experience to innovation index was created to show a cross-section of the experience level of authors publishing in a journal. The index includes the authors publishing at the last edition of a journal, grouped by total number of publications throughout their academic career (P) and the total number of citations of these publications ever received (C).

The group intervals were selected empirically to best show the diversity of the authors' experiences, their labels were selected as a convenience, not as judgment. The authors were divided into the following groups:

  • Novice - P < 5 or C < 25 (the number of publications less than 5 or the number of citations less than 25),
  • Competent - P < 10 or C < 100 (the number of publications less than 10 or the number of citations less than 100),
  • Experienced - P < 25 or C < 625 (the number of publications less than 25 or the number of citations less than 625),
  • Master - P < 50 or C < 2500 (the number of publications less than 50 or the number of citations less than 2500),
  • Star - P ≥ 50 and C ≥ 2500 (both the number of publications greater than 50 and the number of citations greater than 2500).

The chart below illustrates experience levels of first authors in cases of publications with multiple authors.

Top Publications

  • Finite-size effects of diffusion coefficients computed from molecular dynamics: a review of what we have learned so far

    Alper T. Celebi;Seyed Hossein Jamali;André Bardow;Thijs J. H. Vlugt

    (2021)
    175 Citations
  • Recent advances in the continuous fractional component Monte Carlo methodology

    A. Rahbari;R. Hens;M. Ramdin;O. A. Moultos

    (2021)
    48 Citations
  • Study of the adsorption of chloropicrin on pure and Ga and Al doped B12N12: a comprehensive DFT and QTAIM investigation

    (2022)
    36 Citations
  • DL_MONTE: A multipurpose code for Monte Carlo simulation

    Andrey V. Brukhno;James Grant;Tom L. Underwood;Kevin Stratford

    (2021)
    32 Citations
  • Molecular insights into the corrosion inhibition mechanism of omeprazole and tinidazole: a theoretical investigation

    (2023)
    25 Citations
  • RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models

    (2023)
    22 Citations
  • Theoretical insights about inhibition efficiencies of some 8-Hydroxyqionoline derivatives against the corrosion of mild steel

    Dilara Özbakır Işın;Nihat Karakuş;Hassane Lgaz;Savaş Kaya

    (2020)
    19 Citations
  • PoreMS: a software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions

    Hamzeh Kraus;Julia Rybka;Alexandra Höltzel;Nicole Trebel

    (2021)
    19 Citations
  • Understanding lithium transport in SEI films: a nonequilibrium molecular dynamics simulation

    Shaoyang Zhang;Yu Liu;Honglai Liu

    (2020)
    16 Citations
  • Virtual screening of potential inhibitor against breast cancer-causing estrogen receptor alpha (ERα): molecular docking and dynamic simulations

    (2022)
    15 Citations

Related Online Degrees & Career Pathways

For those studying Chemistry in the USA, exploring related online degrees can open up diverse career opportunities in healthcare and science. Programs like medical billing and coding jobs offer a pathway into the administrative side of healthcare, combining scientific knowledge with essential data management skills. This can be a great option for those interested in healthcare operations without direct patient care.

Nurses looking to advance their careers can benefit from rn to bsn programs without clinicals, which allow working professionals to earn their Bachelor of Science in Nursing remotely. These programs emphasize theoretical knowledge and leadership skills, complementing a Chemistry background particularly well.

For those aspiring to higher leadership roles in nursing, online dnp programs provide a fast track to a Doctor of Nursing Practice degree. These programs build on foundational science and open doors to advanced clinical practice, research, and healthcare administration.

If you are aiming for a swift entry into healthcare, accelerated tracks like the accelerated cma program enable students to become certified medical assistants in a short timeframe. This pathway is ideal for those who want to quickly gain hands-on experience in patient care while leveraging their science background.

Best Scientists Contributing to This Journal

Recently Published Articles