Computational Chemistry on Predicting Catalytic Reactions

A special issue of Catalysts (ISSN 2073-4344). This special issue belongs to the section "Computational Catalysis".

Deadline for manuscript submissions: 30 October 2024 | Viewed by 264

Special Issue Editors

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Guest Editor
Department of Organic Chemistry, Universidade de Vigo, Vigo, Spain
Interests: reaction mechanisms; computational simulations; pericyclic reactions

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Guest Editor
Department of Spectroscopy, Indian Association for the Cultivation of Science, Jadavpur, 700032 West Bengal, India
Interests: organic chemistry; computational simulations; catalysis from low-dimensional surfaces

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Guest Editor
Alma Mater Studiorum, Università di Bologna, Bologna, Italy
Interests: organic chemistry; synthesis; catalysis; reaction mechanisms

Special Issue Information

Dear Colleagues,

It is our pleasure to invite you to participate in a Special Issue dedicated to the discovery of the fundamental events in catalytic processes: elementary steps, their energy requirements and the driving forces allowing for otherwise unlikely chemical transformations towards often precious reaction products. This part of chemistry lies in the interface between synthesis, kinetics and simulation, and the fact that it deals with chemical transformations at the microscopic level implies that it is a challenging area, where a mechanistic confirmation is a rare event. In this scenario, the contribution of sensibly designed computational simulations may be key to help understand the evidence gathered from experimental probes, like reaction rate determination, kinetic isotopic effects, solvent effects, labeling experiments, etc.

We hope that this Special Issue will be an excellent venue to gather research advances in the field of catalytic reaction mechanisms in which the above synergistic communion between simulation and experiment is portrayed.

Prof. Dr. Carlos Silva Lopez
Prof. Dr. Ayan Datta
Prof. Dr. Marco Bandini
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Catalysts is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.


  • computational chemistry
  • reaction mechanisms
  • kinetic simulations

Published Papers

This special issue is now open for submission.
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