Theoretical and Computational Chemistry: New Insights into Molecular Modeling and Design
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Molecular Informatics".
Deadline for manuscript submissions: 31 May 2026
Special Issue Editors
Interests: computational investigation
Interests: computer-aided drug design; molecular modeling; cheminformatics; machine learning
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
This Special Issue highlights recent advances in theoretical and computational chemistry, focusing on innovative tools, models, and algorithms that enhance our understanding of molecular systems. It brings together contributions that explore quantum–chemical methods, molecular simulations, machine-learning approaches, and computational strategies for predicting structures, properties, and reactivity. Emphasis is placed on multiscale modeling, data-driven molecular design, and the development of new computational frameworks for materials, catalysts, and biologically relevant molecules. This Special Issue aims to provide a comprehensive overview of emerging methodologies and their applications in modern chemical research, offering valuable insights for both theoretical development and practical molecular design.
This Special Issue encourages contributions that introduce methodological innovations, report advanced applications, or provide comprehensive reviews on emerging trends. Our goal is to offer a platform for disseminating high-impact research that advances theoretical and computational tools for molecular science and supports the rational design of functional molecules and materials.
We are pleased to invite you to submit your original work to the upcoming Special Issue “Theoretical and Computational Chemistry: New Insights into Molecular Modeling and Design.” This issue aims to showcase cutting-edge advances, methodologies, and applications that are shaping the future of molecular science.
Topics of interest include, but are not limited to:
- Novel theoretical approaches in quantum chemistry and molecular simulations;
- Advances in computational methodologies for structure, reactivity, and property prediction;
- Machine learning and AI-driven strategies applied to chemical modeling;
- Multiscale modeling of complex chemical and biological systems;
- Design of molecular materials, catalysts, and functional compounds through computational tools;
- Development of algorithms, force fields, and computational frameworks;
- Quantum chemistry and electronic structure methods;
- Density Functional Theory (DFT) and post-Hartree–Fock techniques;
- Molecular dynamics, Monte Carlo, and multiscale simulations;
- Machine learning and artificial intelligence in molecular modeling;
- Development and validation of force fields and computational frameworks;
- Cheminformatics, property prediction, and reaction modeling;
- Computational design of molecules, materials, catalysts, and biomolecular systems;
- Modeling of thermodynamics, kinetics, spectroscopy, and molecular interactions.
We welcome full research articles, reviews, short communications, and perspective pieces that contribute meaningful insights to the field. All submissions will undergo rigorous peer review to ensure high scientific quality. If you are interested in contributing, please prepare your manuscript according to the journal’s author guidelines and submit it through the online submission system. We encourage early submissions and look forward to receiving your work.
Thank you for considering this opportunity to share your research with the scientific community.
Dr. Alejandro Morales-Bayuelo
Dr. Cleber Melo-Filho
Guest Editors
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- theoretical chemistry
- computational chemistry
- molecular modeling
- quantum chemistry
- density functional theory (DFT)
- molecular dynamics (MD)
- molecular structure prediction
- reaction mechanism modeling
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