Editorial Board for section 'Computational Catalysis'

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

Please note that the order in which the Editors appear on this page is alphabetical, and follows the structure of the editorial board presented on the MDPI website under information for editors: editorial board responsibilities.

Members


Website
Section Editor-in-Chief
Department of Chemical and Biological Engineering, The University of Alabama, Box 870203, Tuscaloosa, AL 35487, USA
Interests: computational catalysis; DFT calculations; kinetic Monte Carlo simulations; electrocatalysis; adsorption; porous materials; interfacial catalysis; nanoparticle synthesis; polymeric membranes; separations
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Computational Materials Engineering Team, Research and Innovation Center, National Energy Technology Laboratory-US DOE, Pittsburgh, PA 15236, USA
Interests: computational electrocatalysis; heterogeneous catalysis; electrocatalysis

Website
Section Board Member
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
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
CNR-IPCF—Institute for Chemical and Physical Processes, Via Moruzzi 1, 56124 Pisa, Italy
Interests: multi-scale modeling of inorganic and biological materials; structure/properties relationships; metal nano-clusters; metallic nanoalloys; oxide ultra-thin films; nucleation and growth processes of NPs
Prof. Dr. Daojian Cheng
Website
Section Board Member
State Key Laboratory of Organic-Inorganic Composites, Beijing Key Laboratory of Energy Environmental Catalysis, Beijing University of Chemical Technology, Beijing 100029, China
Interests: theoretical design, experimental verification and application of nano-alloy catalysts in the field of chemical engineering
Department of Organic Chemistry I, University of the Basque Country (UPV/EHU), San Sebastián/Donostia, Spain
Interests: computational and experimental organic chemistry; organocatalysis; biocatalysis involving modified DNA and proteins; cycloadditions; medicinal chemistry
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

Website
Section Board Member
Departamento de Química, Universidade de Aveiro, Campus Universitário de Santiago, 3810-193 Aveiro, Portugal
Interests: molecular structure; gas-phase thermochemistry; gas-phase reaction profiles; adsorption (chemisorption and physisorption); surface reactions; heterogeneous catalysis
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Department of Earth and Environmental Sciences, University of Milano - Bicocca, 20126 Milan, Italy
Interests: theoretical bioinorganic chemistry; density functional theory; computational chemistry

Website
Section Board Member
Catalysis and Materials Division, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China
Interests: computational catalysis; light alkane activation; metal oxide; microkinetic simulation; electrochemical CO2 reduction

Website
Section Board Member
State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350002, China
Interests: theoretical and computational catalysis; modeling in hetergeneous electrocatalysis/photocatalysis
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Department of Physics, University of Science and Technology of China, Hefei 200036, China
Interests: computational material sciences; catalysis; reaction kinetics; multi-scale modeling; solid oxide fuel cells and electrolysis cells
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

Website
Section Board Member
The Gene and Linda Voiland School of Chemical Engineering and Bioengineering, Washington State University, Pullman, WA, USA
Interests: computational catalysis; development multi-scale lattice gas models from first principles; development of mean field micro-kinetic models; electrocatalysis; environmental catalysis; integration of experiment and theory toward the rational design of catalysts; catalysis at metal-oxide interfaces; electric field-assisted catalysis; heterogeneous catalysis at solid-liquid interfaces; single-site catalysts; rational catalyst synthesis

Website
Section Board Member
1. Department of Chemistry and NIS (Centre of Excellence), University of Turin, Via P. Giuria 7, 10125 Torino, Italy
2. CIRCC, Via Celso Ulpiani 27, 70126 Bari, Italy
Interests: inorganic electrochemistry; organometallic compounds; catalysts and electrocatalysts for energy and CO2 conversion; water splitting; DFT calculations; energy storage
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Department of Chemical Sciences, University of Padova, Via Marzolo, 1, 35131 Padova, Italy
Interests: computational chemistry; physical chemistry; catalysis; molecular design
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, 11158 Belgrade, Serbia
Interests: computational electrocatalysis; energy conversion and storage; surface chemistry and electrochemistry; carbon materials; graphene
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Institute of Computational Chemistry and Catalysis (IQCC), Universitat de Girona, Campus de Montilivi sn, 17071 Girona, Spain
Interests: multicatalysis; hydrogenation; green Chemistry; DFT calculations; organometallic chemistry
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Instituto de Ciencia Molecular/ICMol, Universidad de Valencia, C/Catedrático José Beltrán 2, 46980 Valencia, Spain
Interests: self-assembled monolayers; molecular-weight distribution; shell-type architectures; cationic-polymerization; biological evaluation; poly(ethylene oxide); glycerol dendrimers; core; copolymers
Special Issues, Collections and Topics in MDPI journals
Department of Pure and Applied Chemistry, University of Strathclyde, Glasgow, UK
Interests: computational and theoretical chemistry; physical chemistry; homogeneous catalysis; organocatalysis; transition metal catalysis; supramolecular catalysis
Prof. Dr. Gregori Ujaque
Website
Section Board Member
Department of Chemistry, Universitat Autònoma de Barcelona, Cerdanyola del Valles, 08193 Catalonia, Spain
Interests: catalysis; computational chemistry; quantum chemistry; organometallics; reaction mechanisms; reactivity; supramolecular chemistry; supramolecular catalysis
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