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

Computational insights into novel inhibitors: virtual screening of small molecules against human carbonic anhydrase II

A rapid approach for discriminating Ganoderma species using Attenuated Total Reflectance-Fourier Transform Infrared (ATR-FTIR) Spectroscopy integrated with chemometric analysis and Convolutional Neural Network (CNN)

Quantitative Structure–Property Relationship Modeling and Ranking of Necrotizing Fasciitis Drugs via Degree-Based Topological Indices

Integrated analysis of stem cell-related genes shared between type 2 diabetes mellitus and sepsis

Research Topics

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

AI and Machine Learning Applications in Catalysis