Theoretical Modeling of Catalytic Processes: Challenges, Applications and Perspectives

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

Deadline for manuscript submissions: closed (10 February 2022) | Viewed by 3221

Special Issue Editors

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Guest Editor
Institute of Physics, University of Rostock, Albert-Einstein-Str. 23-24, 18059 Rostock, Germany
Interests: photophysics; photochemistry; excited states of molecules; photosensitizers; density functional theory; photocatalysis; nanoparticles in catalysis; theoretical catalysis

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Guest Editor
Institute for Thermal Separation Processes, Hamburg University of Technology, 21073 Hamburg, Germany
Interests: aerogels; soft matter; coarse-grained modeling; cryoprocesses
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Special Issue Information

Dear colleagues,

Catalysis remains an actively developing field of science with numerous applications in industry, medicine and everyday life. Assistance from the theory side is often needed to gain a detailed understanding of underlying processes of catalytic processes, optimize them, and suggest possible development directors.

This Special Issue is devoted to capabilities and perspectives of theoretical approaches in catalysis ranging from atom-resolved quantum chemistry to macroscopic models. Our aim is to highlight recent developments and new advancements in this rapidly growing field. Contributions from all fields of catalysis are welcome, including homogeneous, heterogeneous, photo- and electrocatalysis, as well as biocatalytic systems. The potential topics include but are not limited to: 

- Modeling of photocatalytic transition metal complexes;

- Theoretical approaches to surfaces and interfaces in catalysis;

- Nanoparticles as catalysts;

- Mass and heat transfer problems in catalysis;

- Coarse-grained and hybrid modeling of catalytic processes.

Dr. Olga S. Bokareva
Prof. Dr. Pavel Gurikov
Guest Editors

Manuscript Submission Information

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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 catalysis
  • Molecular modeling
  • Photocatalytic complexes
  • Kinetics and heat transfer
  • Coarse-grained and hybrid models

Published Papers (1 paper)

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16 pages, 678 KiB  
A Force Field for a Manganese-Vanadium Water Oxidation Catalyst: Redox Potentials in Solution as Showcase
by Gustavo Cárdenas, Philipp Marquetand, Sebastian Mai and Leticia González
Catalysts 2021, 11(4), 493; - 13 Apr 2021
Cited by 9 | Viewed by 2416
We present a molecular mechanics force field in AMBER format for the mixed-valence manganese vanadium oxide cluster [Mn4V4O17(OAc)3]3—a synthetic analogue of the oxygen-evolving complex that catalyzes the water oxidation reaction in photosystem [...] Read more.
We present a molecular mechanics force field in AMBER format for the mixed-valence manganese vanadium oxide cluster [Mn4V4O17(OAc)3]3—a synthetic analogue of the oxygen-evolving complex that catalyzes the water oxidation reaction in photosystem II—with parameter sets for two different oxidation states. Most force field parameters involving metal atoms have been newly parametrized and the harmonic terms refined using hybrid quantum mechanics/molecular mechanics reference simulations, although some parameters were adapted from pre-existing force fields of vanadate cages and manganese oxo dimers. The characteristic Jahn–Teller distortions of d4 MnIII ions in octahedral environments are recovered by the force field. As an application, the developed parameters have been used to calculate the redox potential of the [MnIIIMn3IV] ⇌ [Mn4IV]+e half-reaction in acetonitrile by means of Marcus theory. Full article
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