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Editorial Board for section 'Computational and Theoretical Chemistry'

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 Chemistry and Biochemistry, University of Windsor, Windsor, ON N9B 3P4, Canada
Interests: computational chemistry; quantum mechanics/molecular mechanics; molecular dynamics; docking; catalysis; enzymology; thermochemistry; reaction mechanisms; sulfur biochemistry
* Section: Computational and Theoretical Chemistry
Special Issues, Collections and Topics in MDPI journals

Website
Editorial Board Member
Istituto Biostrutture e Bioimmagini- Consiglio Nazionale delle Ricerche. V. Mezzocannone 16, 80134 Napoli, Italy
Interests: photophysics and photochemistry; computational spectroscopy; DNA photodamage; multichromophore systems; solvation models
Department of Chemistry, Chemical Theory Center, Inorganometallic Catalyst Design Center, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA
Interests: chemical dynamics; catalysis; photochemistry; molecular modeling; computational thermodyanmics; electronic structure theory
Special Issues, Collections and Topics in MDPI journals

Website
Editorial Board Member
Department of Chemical Sciences, Ariel University, Ariel, Israel
Interests: theoretical and computational chemistry; electronic structure; photochemistry; spectroscopy
Department of Chemistry and Chemical Technologies, University of Calabria, 87036 Arcavacata di Rende, Cosenza, Italy
Interests: density functional theory; computational chemistry; photophysics and photochemistry; molecular modeling; cancer drug discovery; photodynamic therapy; photomedicin; medicinal chemistry
Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, Jülich, Germany
Interests: G-protein coupled receptors; ion channels; metalloenzymes; homology modeling; molecular docking; molecular dynamics; multiscale simulations
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Dipartimento di Scienze e Tecnologie Biologiche Chimiche e Farmaceutiche (STEBICEF), Università di Palermo, Via Archirafi 32, 90123 Palermo, Italy
Interests: medicinal chemistry; molecular modeling; QSAR; pharmacophore modeling; molecular dynamics; docking
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Classe di Scienze, Scuola Normale Superiore, Piazza dei Cavalieri, 7, I-56126 Pisa, Italy
Interests: theoretical and computational chemistry; embedding models; solvent effects; computational spectroscopy; molecular properties; chirality
Special Issues, Collections and Topics in MDPI journals
Leslie Dan Faculty of Pharmacy, University of Toronto, Toronto, ON M5S 3M2, Canada
Interests: physico-chemical properties of proteins and nucleic acids; protein and nucleic acid recognition events; noncanonical nucleic acid structures; thermodynamics; solvation; volumetric properties of biological systems; optical spectroscopy
Special Issues, Collections and Topics in MDPI journals
LAQV-REQUIMTE, Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal
Interests: theoretical and computational chemistry; electronic structure theory; quantum theory of atoms in molecules; catalysis; materials science; molecular modelling and simulations; machine learning tools
Special Issues, Collections and Topics in MDPI journals
BioSystems and Integrative Sciences Institute (BioISI), Faculty of Sciences, University of Lisboa, 1749-016 Lisboa, Portugal
Interests: molecular dynamics; electronic properties of liquids and molecular solutions; hydrogen bonding; supramolecular chemistry; molecular sensors; density functional theory
Special Issues, Collections and Topics in MDPI journals
Departamento de Química Orgánica, Facultade de Ciencias, Universidade de Vigo, Edificio Politécnico, 32004 Ourense, Spain
Interests: organometallic catalysis; biomass valorization; organic reaction mechanisms; pericyclic reactions; reactivity and selectivity in organic chemistry
Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain
Interests: reactivity; bonding situation; aromaticity; density functional theory; reaction mechanisms; organometallic chemistry
Special Issues, Collections and Topics in MDPI journals
Department of Chemistry, University of Connecticut, Storrs, CT 06269-3060, USA
Interests: molecular modeling of structure-function relationships in protein reaction centers, chromophores, and gold nanoclusters
Special Issues, Collections and Topics in MDPI journals
1. Department of Organic Chemistry II, University of the Basque Country (UPV/EHU), 48940 Leioa, Biscay, Spain
2. IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Biscay, Spain
Interests: cheminformatics; bioinformatics; machine learning; complex networks; computational nanoscience
* Conference Series (Chairperson): MOL2NET: International Conference on Multidisciplinary Sciences, MDPI, SciForum,ISSN: 2624-5078, https://sciforum.net/conferences?text=Mol2Net&subsection=conferences.
Special Issues, Collections and Topics in MDPI journals
Department for Innovation in Biological, Agro-Food and Forest Systems (DIBAF), University of Tuscia, Via San Camillo De Lellis, Viterbo, Italy
Interests: noble-gas chemistry; gas-phase ion chemistry; computational chemistry; methods of bonding analysis; interstellar chemistry
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Laboratoire de Chimie Théorique, Paris, France
Interests: polarizable force-field development; intermolecular interactions; ligand-macromolecule complexes; modeling of complexes of Zn-metalloprotein and of kinase inhibitors; design of sequence-selective DNA binders

Website
Section Board Member
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, NM, USA
Interests: potential energy surfaces; gas phase reaction dynamics; spectroscopy; surface processes; physical organic chemistry; enzyme catalysis; receptor-ligand interaction; asymmetric catalysis
Prof. Dr. Niels Engholm Henriksen
Website
Section Board Member
Department of Chemistry, Technical University of Denmark, Lyngby, Denmark
Interests: theoretical chemistry based on development of quantum mechanical methods and concepts; femtosecond quantum dynamics of molecules, including femtosecond pump-probe detection and atomic-scale laser control of chemical reactions; time-resolved x-ray scattering and chemical dynamics induced by phase-shaped laser pulses
Prof. Dr. Hajime Hirao
Website
Section Board Member
School of Medicine, The Chinese University of Hong Kong, Shenzhen, Longgang District, Shenzhen 518172, China
Interests: computational chemistry; chemical reactions; molecular interaction; chemical bonding
Special Issues, Collections and Topics in MDPI journals
Departamento de Química Orgánica y Química Inorgánica, Universidad de Alcalá, 28871, Alcalá de Henares, Madrid, Spain
Interests: synthetic organic chemistry; medicinal chemistry; computational chemistry; molecular modeling; molecular docking; Alzheimer disease

Website
Section Board Member
College of Science & Engineering, James Cook University, Brisbane, Australia
Interests: theoretical chemistry; statistical mechanics In chemistry; molecular electronics; quantum transport in nanoscale molecular systems

Website
Section Board Member
Institute of Physics, Rostock University, 18059 Rostock, Germany
Interests: molecular quantum dynamic; (non-)linear spectroscopy from infrared to X-ray domain; photophysics and photochemistry; excitation energy transfer in light-harvesting; laser control of chemical reactions
Dynamics of Condensed Matter, Chair of Theoretical Chemistry, University of Paderborn, D-33098 Paderborn, Germany
Interests: theoretical chemistry; computational physics; Car–Parrinello ab initio molecular dynamics; dynamics of condensed matter; hydrogen bonding in aqueous systems; sustainable systems; on-water catalysis
Special Issues, Collections and Topics in MDPI journals

Website
Section Board Member
Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Avenue Rovisco Pais, 1049-001 Lisbon, Portugal
Interests: computational chemistry; coordination chemistry; molecular catalysis; oxidation of hydrocarbons; activation of small molecules; reaction mechanism; chemical bond nature; cycloaddition; nitriles
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Jianpeng Ma
Website
Section Board Member
Multiscale Research Institute of Complex Systems, Fudan University, Shanghai 200433, China
Interests: biophysics; computational biology; structural biology; supra molecular complexes; computer-aided drug designs; structural refinement strategies; X-ray crystallography; cryo-electron microscopy; bioinformatics
Prof. Dr. Gulzari L. Malli
Website
Section Board Member
Department of Chemistry, Simon Fraser University, 8888 University Dr W, Burnaby, BC V5A 1S6, Canada
Interests: relativistic quantum chemistry; chemical physics; computational and theoretical chemistry of the heavy and superheavy elements; relativistic and electron correlation effects; Dirac-Fock-Breit-Gaunt (DFBG) and coupled-cluster calculations for atoms and molecules
Department of Organic Chemistry, Weizmann Institute of Science, 7610001 Reḥovot, Israel
Interests: computational thermochemistry; density functional theory; noncovalent interactions; catalysis; molecular modeling; electronic structure theory; computational spectroscopy
Department of Pharmacy and Biotechnology, University of Bologna, Bologna, Italy
Interests: molecular dynamics; protein–ligand and protein–protein docking; bioinformatics; homology modeling; QM modeling
Special Issues, Collections and Topics in MDPI journals
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