Frontiers in Chemistry | Theoretical and Computational Chemistry

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Editors

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sam p de visser

The University of Manchester

Manchester, United Kingdom

Specialty Chief Editor

Theoretical and Computational Chemistry
thomas s. hofer

University of Innsbruck

Innsbruck, Austria

Specialty Chief Editor

Theoretical and Computational Chemistry
mohammadali ahmadi

Sharif University of Technology

Tehran, Iran

Associate Editor

Theoretical and Computational Chemistry
ahmet altun

Max Planck Institute for Coal Research

Mülheim an der Ruhr, Germany

Associate Editor

Theoretical and Computational Chemistry

Theoretical and Computational Chemistry

Submit your research

Author guidelines

Editor guidelines

Peer review

Publishing fees

Editors

sam p de visser

thomas s. hofer

mohammadali ahmadi

ahmet altun

Articles

Prediction of cytotoxicity and drug delivery performance of metal organic frameworks through artificial intelligence modeling and validation

Computational machine learning analysis and validation for estimation of viscosity of ionic liquids versus temperature and composition

The three-dimensional structure of a proton-pumping pathway, the H-pathway, is evolutionarily conserved in all three families of cytochrome c oxidase

Machine Learning Approach to Topological Graph Descriptors of Graphene Nanoribbons

Research Topics

Chemical Mechanisms and Simulation Frameworks for Innovative Aerospace Thermal Protection Systems

AI-Driven Molecular Modeling for Next-Generation Therapeutics Against Emerging Infectious Diseases

Advances in Rare-Earth and Transition Metal-Doped Inorganic Luminescent Materials: Design, Mechanisms, and Applications

Computational Approaches to Study the Structure, Dynamics and Reactivity of Cytochrome P450 Enzymes