Computational Chemistry in Homogeneous and Heterogeneous Catalysis and Surface Chemistry
A special issue of Molecules (ISSN 1420-3049).
Deadline for manuscript submissions: 28 February 2026 | Viewed by 201
Special Issue Editors
Interests: reaction mechanism; material modelling; density functional theory (DFT); homogeneous catalysis; heterogeneous catalysis; surface chemistry
Interests: adsorption; reaction mechanism; surface reactions; material modelling; density functional theory (DFT); transition state theory; heterogeneous catalysis
Special Issue Information
Dear Colleagues,
Computational chemistry has emerged as one of the fastest growing and developing branches in chemistry. It has developed from initially treating small molecules with a handful of electrons to accurately modelling large systems with hundreds of atoms and predicting their various chemical and physical properties. The field has received significant recognition, with multiple Nobel prizes, from Kohn and Pople in 1998 to Baker, Hassabis and Jumper in 2024.
In recent years, computational chemistry has transformed from a methodology used solely for validating experimental observations to a widely used method to screen and model the future material for various reactions. Various theories have been developed for studying such reactions. The progress achieved in high-performance computing and machine learning demonstrates the remarkable future of this new branch of chemistry.
The practice of computational chemistry methods is only successful when these studies are used to produce socially impactful results. Indeed, for decades, catalysis has played a crucial role in the development of human civilization. Catalytic technologies have been shown to have huge importance in industrial production, biological systems, environmental protection and green chemistry.
The aim of this Special Issue is to provide readers with an overview of applications of computational chemistry in studying various homogeneous and heterogeneous catalytic reactions.
Reviews, full papers and short communications covering the theory and application of computational studies of both catalytic and surface reactions are equally welcome. The submission of papers addressing the topics listed below is particularly encouraged.
Dr. Haya Kornweitz
Guest Editor
Dr. Basil Raju Karimadom
Guest Editor Assistant
Manuscript Submission Information
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Keywords
- density functional theory (DFT)
- heterogeneous catalysis
- homogeneous catalysis
- surface reactions
- reaction mechanism
- metallic Surfaces
- nanoparticles
- adsorption
- desorption
- ab initio calculations
- material science
- surface modelling
- reaction kinetics
- thermochemistry and reactivity
- transition State theory
- potential energy surfaces (PES)
- hydrogenation
- hydrogen evolution reaction (HER)
- oxygen evolution reaction (OER)
- CO2 reduction
- electrocatalysis
- machine learning
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