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Molecules — Section Editors

Section Board for 'Theoretical Chemistry'

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

Dr. James W. Gauld
Section Editor-in-Chief
Department of Chemistry and Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, Canada
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Interests: computational chemistry; quantum mechanics/molecular mechanics; molecular dynamics; docking; catalysis; enzymology; thermochemistry; reaction mechanisms; sulfur biochemistry
Special Issues and Collections in MDPI journals:
Special Issue: Multiscale Chemical Modeling Using Quantum Mechanics/Molecular Mechanics (QM/MM) Methods: Advances and Applications
Special Issue: Computational Design: A New Approach to Drug and Molecular Discovery
Prof. Dr. Luis R. Domingo, FRSC
Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, 46100 Burjassot, Valencia, Spain
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Interests: theoretical organic chemistry; molecular electron density theory; density functional theory; conceptual DFT reactivity indices; electron localisation function; bonding evolution theory; non-covalent Interactions; molecular mechanisms; reactivity; selectivity
Special Issues and Collections in MDPI journals:
Special Issue: Density Functional Theory and Reactivity Indices: Applications in Organic Chemical Reactivity
Special Issue: The Molecular Electron Density Theory: A Modern View of Molecular Reactivity in Organic Chemistry
Prof. Leif A. Eriksson
Department of Chemistry and Molecular Biology, University of Gothenburg, SE-405 30 Göteborg, Sweden
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Interests: computational chemistry; drug design; homology modeling; virtual screening; protein-protein interactions; photochemistry; DNA damage processes; enzymatic reactions; membrane and lipsome simulations
Special Issues and Collections in MDPI journals:
Special Issue: Computational Design: A New Approach to Drug and Molecular Discovery
Dr. Maxim L. Kuznetsov
Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001, Lisbon, Portugal
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Interests: computational chemistry, coordination chemistry, molecular catalysis, oxidation of hydrocarbons, activation of small molecules, reaction mechanism, chemical bond nature, cycloaddition, nitriles
Special Issues and Collections in MDPI journals:
Special Issue: Computational Chemistry
Special Issue: Metal Mediated Activation of Small Molecules
Dr. Alessandro Pedretti
Dipartimento di Scienze Farmaceutiche, Via Mangiagalli 25, I-20133 Milano, Italy
Tel. +390250319332; Fax: +39 02 502 19359
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Interests: molecular modelling; molecular docking; QSAR; computer programming; virtual screening; homology modelling
Dr. Alessandro Ponti
Istituto di Scienze e Tecnologie Molecolari, Consiglio Nazionale delle Ricerche, via C. Golgi 19, 20133 Milano, Italy
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Interests: theoretical chemistry; chemical reactivity; ab-initio post-SCF methods; conceptual density functional theory; reactivity indices; cycloaddition reactions; regioselectivity; chemoselectivity; solvent effects
Special Issues and Collections in MDPI journals:
Special Issue: Density Functional Theory and Reactivity Indices: Applications in Organic Chemical Reactivity
Prof. Dr. Francisco Torrens
Institut Universitari de Ciencia Molecular, Edifici d'Instituts de Paterna, P. O. Box 22085, E-46071 Valencia, Spain
Tel. 34963544431; Fax: +34 963543274
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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. Célia Fonseca Guerra
Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University
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Interests: hydrogen bonding; molecular recognition; energy decomposition analysis; bonding mechanism; density functional theory computations
Prof. Dr. Donald G. Truhlar
Department of Chemistry, Chemical Theory Center, Inorganometallic Catalyst Design Center, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
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Interests: chemical dynamics; catalysis; photochemistry; molecular modeling; computational thermodyanmics; electronic structure theory
Prof. Dr. Israel Fernández López
Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain
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Interests: reactivity; bonding situation; aromaticity; density functional theory; reaction mechanisms; organometallic chemistry
Prof. Carlo Adamo
Ecole Nationale Supérieure de Chimie de Paris 11, rue Pierre et Marie Curie - Paris - France
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Interests: Theoretical and computational chemistry; density functional theory; spectroscopic properties; computational material science; photovoltaic cells; fuel cells
Prof. Dr. Lluís Blancafort
Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Facultat de Ciències, C/M. Aurèlia Campmany 69, 17003 Girona, Spain
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Interests: computational photochemistry; excited-state reactivity; photostability; dynamics; conical intersections
Special Issues and Collections in MDPI journals:
Special Issue: Theoretical Excited-State Chemistry: New Developments and Cutting-Edge Applications
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