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

Topological insights into breast cancer drugs: a QSPR approach using resolving topological indices

Quantitative structure–property relationship modeling and ranking of necrotizing fasciitis drugs via degree-based topological indices

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)

Catalytic Hydrogenation of Alkyne with Planar Tetracoordinate Carbon in CAl3MgH2¯ System

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