Section Editors

Section Board for 'Computational Catalysis' (11)

Please see the section webpage for more information on this section.

Prof. Dr. C. Heath Turner
E-Mail Website
Section Editor-in-Chief
Department of Chemical and Biological Engineering, The University of Alabama, Box 870203, Tuscaloosa, Alabama 35487, USA
Tel. 205-348-1733
Interests: computational catalysis; DFT calculations; kinetic Monte Carlo simulations; electrocatalysis; adsorption; porous materials; interfacial catalysis; nanoparticle synthesis; polymeric membranes; separations
Special Issues and Collections in MDPI journals:
Dr. Igor A. Pašti
E-Mail Website
University of Belgrade - Faculty of Physical Chemistry, Studentski trg 12-16, 11158 Belgrade, Serbia
Interests: computational electrocatalysis; energy conversion and storage; surface chemistry and electrochemistry; carbon materials; graphene
Dr. Dominic Alfonso
E-Mail Website
Computational Materials Engineering Team, Research and Innovation Center, National Energy Technology Laboratory - US DOE, Pittsburgh, PA 15236, USA
Interests: computational electrocatalysis; density functional theory; kinetic Monte Carlo simulation and Micro-kinetic modelling
Prof. Dr. Carlos Silva Lopez
E-Mail Website
Departmento de Química Organica, Univesidad de Vigo, 36310 Vigo, Spain
Interests: homogeneus catalysis; catalytic role of bare metals in the gas phase; reactions in the frontier of the Woodward-Hoffmann rules; computational chemistry
Dr. Konstantinos D. Vogiatzis
E-Mail Website
Department of Chemistry, University of Tennessee, Knoxville, TN 37996-1600, USA
Interests: electronic structure theory; computational catalysis; transition metal chemistry; noncovalent interactions; separations; machine learning
Prof. Dr. Aleksander Filarowski
E-Mail Website
Faculty of Chemistry Department, University of Wrocław, 14 F. Joliot-Curie str., 50- 383 Wrocław, Poland
Interests: hydrogen bond; reaction mechanism; proton transfer; conformational isomerism; Schiff and Mannich bases; BODIPY dye; DFT; TD-DFT; DFPT calculations
Dr. Albert Poater
E-Mail Website
Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, C/ Maria Aurèlia Capmany, 69, 17003 Girona, Catalonia, Spain
Interests: multicatalysis; hydrogenation; green chemistry; DFT calculations; organometallic chemistry
Special Issues and Collections in MDPI journals:
Prof. Dr. Wei An
E-Mail Website
College of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Songjiang District, Shanghai 201620, China
Interests: computational catalysis; electrocatalysis; biooils upgrading reactions; CO2 reduction reaction; oxygen reduction reaction; DFT calculations
Dr. Rachel B. Getman
E-Mail Website
Clemson University, Department of Chemical and Biomolecular Engineering, Clemson, United States
Tel. (864) 656-5423
Interests: computational catalysis; fundamentals of condensed phase heterogeneous catalysis ; catalyst composition and function under actual reaction conditions ; catalysis with metal–organic frameworks ; design of single atom catalysts
Special Issues and Collections in MDPI journals:
Dr. Minhua Shao
E-Mail Website
Department of Chemical and Biomolecular Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China
Interests: Electrocatalysis; oxygen reduction reaction; carbon dioxide reduction; lithium ion batteries; lithium air batteries; fuel cells; DFT calculations
Special Issues and Collections in MDPI journals:
Dr. José R. B. Gomes
E-Mail Website
Departamento de Química, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal
Fax: +351 234 401 470
Interests: Molecular Structure; Gas-phase thermochemistry; Gas-phase reaction profiles; Adsorption (chemisorption and physisorption); Surface reactions; Catalysis
Special Issues and Collections in MDPI journals:
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