Development and Application of Computational Chemistry Methods
A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Chemical and Molecular Sciences".
Deadline for manuscript submissions: 10 July 2025 | Viewed by 713
Special Issue Editors
Interests: computational chemistry; DFT; TDDFT; classical molecular dynamics; enhanced sampling; multiscale modeling; nanoscience; plasmonics; catalysis
Interests: neutron scattering; molecular dynamics simulations; Monte Carlo simulations; confined fluids; neutron radiography; dielectric relaxation spectroscopy; differential scanning calorimetry; small angle scattering; porous media; diffusive motion adsorption
Interests: computational chemistry; strong coupling; excited states; multiscale modeling; metal nanoparticles; nanoscience; plasmonics; polaritonics
Special Issue Information
Dear Colleagues,
Computational chemistry has emerged as a pivotal field in modern science, revolutionizing our ability to model and understand complex chemical phenomena. As computing facilities, algorithms complexity, and analysis tools continue to improve, computational techniques offer unprecedented opportunities for fundamental and applied research.
This Special Issue aims to collect the latest advancements in these approaches, highlighting recent innovations in theoretical and computational methodologies and presenting how they enhance our understanding of chemical systems and drive new experimental investigations. By featuring contributions that showcase advances in algorithms, software, and simulations, this issue wants to provide a comprehensive overview of how computational chemistry is shaping the future of scientific inquiry and technological progress.
Dr. Mirko Vanzan
Dr. Siddharth Gautam
Dr. Marco Romanelli
Guest Editors
Manuscript Submission Information
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Keywords
- computational chemistry
- molecular modeling
- theoretical chemistry
- high-performance computing
- machine learning
- quantum computing
- multiscale modeling
- ab initio simulations
- classical molecular dynamics
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