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Section Editors

Section Board for 'Computational and Theoretical Chemistry' (24)

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

Dr. James W. Gauld
Website
Section Editor-in-Chief
Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, Canada
Interests: computational chemistry; quantum mechanics/molecular mechanics; molecular dynamics; docking; catalysis; enzymology; thermochemistry; reaction mechanisms; sulfur biochemistry
Special Issues and Collections in MDPI journals:
Prof. Dr. Luis R. Domingo
Website
Department of Organic Chemistry, Research Building Jeroni Muñoz, University of Valencia, Dr. Moliner 50, ESP-46100 Burjassot, Valencia, Spain
Interests: Molecular Electron Density Theory (MEDT); theoretical organic chemistry; chemical concepts; structure and reactivity; molecular mechanisms and selectivities; quantum-chemical topology
Special Issues and Collections in MDPI journals:
Dr. Maxim L. Kuznetsov
Website
Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. 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; non-covalent interactions
Special Issues and Collections in MDPI journals:
Dr. Alessandro Pedretti
Website
Dipartimento di Scienze Farmaceutiche, Via Mangiagalli 25, I-20133 Milano, Italy
Interests: molecular modelling; molecular docking; QSAR; computer programming; virtual screening; homology modelling
Dr. Alessandro Ponti
Website
Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Ricerche, via C. Golgi 19, 20133 Milano, Italy
Interests: Density Functional Theory; post-SCF methods; chemical reactivity; catalysis
Special Issues and Collections in MDPI journals:
Dr. Francisco Torrens
Website
Institut Universitari de Ciencia Molecular, Edifici d'Instituts de Paterna, P. O. Box 22085, E-46071 Valencia, Spain
Interests: theoretical chemistry; physical chemistry; mathematical chemistry; computational chemistry; molecular modelling; simulation and design; computer-aided drug design and development; molecular graphics and representation of molecular properties
Prof. Dr. Chiara Cappelli
Website
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
Prof. Dr. Benedito José Costa Cabral
Website
BioSystems and Integrative Sciences Institute (BioISI), Faculty of Sciences, University of Lisboa 1749-016 Lisboa
Interests: molecular dynamics, electronic properties of liquids and molecular solutions, hydrogen bonding, supramolecular chemistry, molecular sensors, density functional theory
Special Issues and Collections in MDPI journals:
Prof. Dr. Angelo Facchiano
Website
Nazionale delle Ricerche, Institute of Food Science, Avellino, Italy
Interests: Protein Structure and Function; Computational Chemistry and Biology; Bioinformatics
Prof. Francesco Musiani
Website
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 and Collections in MDPI journals:
Dr. Olalla Nieto Faza
Website1 Website2
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
Prof. Dr. Stacey Wetmore
Website
Chemistry & Biochemistry, University of Lethbridge, Lethbridge, Canada
Interests: computational chemistry; multi-scale (QM/MM) modeling; ab initio and density functional methods; molecular dynamics simulations; molecular structure and properties; (bio) reaction mechanisms; enzymes; nucleic acids; DNA/RNA damage, repair and replication
Prof. Dr. Humbert González-Díaz *
Website1 Website2
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 and Collections in MDPI journals:
Prof. Dr. Amarda Shehu
Website
George Mason University, Fairfax Campus, Fairfax, United States
Interests: Novel algorithms in artificial intelligence and machine learning to bridge between computer and information science, engineering, and the life sciences; problem solving, search, planning, optimization, and learning for the simulation, analysis, and characterization of complex dynamic systems operating in the presence of constraints
Special Issues and Collections in MDPI journals:
Prof. Dr. Shmuel Zilberg
Website
Department of Chemical Sciences, Ariel University, Ariel, Israel
Interests: Theoretical and Computational Chemistry; Electronic Structure; Photochemistry; Spectroscopy
Prof. Dr. José A. Gascón
Website
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 and Collections in MDPI journals:
Prof. Dr. Roberto Improta
Website
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
Prof. Dr. Thomas D. Kühne
Website
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
Prof. Dr. Jan M.L. (Gershom) Martin
Website
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
Dr. Fabrizio Santoro
Website
Istituto di Chimica dei Composti Organo Metallici, Consiglio Nazionale delle Ricerche, Area della Ricerca del CNR di Pisa, via Moruzzi 1, I-56124 Pisa, Italy
Interests: computational spectroscopy; photophysics and photochemistry; quantum and semiclassical excited-state dynamics; vibronic effects in spectroscopy and photoinduced processes
Prof. Dr. Donald G. Truhlar
Website
Department of Chemistry, Chemical Theory Center, Inorganometallic Catalyst Design Center, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
Interests: chemical dynamics; catalysis; photochemistry; molecular modeling; computational thermodyanmics; electronic structure theory
Special Issues and Collections in MDPI journals:
Prof. Dr. Israel Fernández
Website
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 and Collections in MDPI journals:
Prof. Dr. Carlo Adamo
Website
Ecole Nationale Supérieure de Chimie de Paris 11, rue Pierre et Marie Curie - Paris - France
Interests: Theoretical and computational chemistry; density functional theory; spectroscopic properties; computational material science; photovoltaic cells; fuel cells
Prof. Dr. Lluís Blancafort
Website
Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Facultat de Ciències, C/M. Aurèlia Campmany 69, 17003 Girona, Spain
Interests: computational photochemistry; excited-state reactivity; photostability; dynamics; conical intersections
Special Issues and Collections in MDPI journals:
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