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Molecules — Section Editors

Section Board for 'Theoretical Chemistry' (14)

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 in Molecules: Multiscale Chemical Modeling Using Quantum Mechanics/Molecular Mechanics (QM/MM) Methods: Advances and Applications
Special Issue in Molecules: Computational Design: A New Approach to Drug and Molecular Discovery
Prof. Dr. Luis R. Domingo
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; quantum theory of atoms in molecules, bonding evolution theory; non-covalent Interactions; molecular mechanisms; reactivity; selectivity
Special Issues and Collections in MDPI journals:
Special Issue in Molecules: Density Functional Theory and Reactivity Indices: Applications in Organic Chemical Reactivity
Special Issue in Molecules: The Molecular Electron Density Theory: A Modern View of Molecular Reactivity in Organic Chemistry
Special Issue in Molecules: The Molecular Electron Density Theory 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 in Molecules: 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 in Molecules: Computational Chemistry
Special Issue in Molecules: Metal Mediated Activation of Small Molecules
Special Issue in Molecules: Theoretical Investigations of Reaction Mechanisms
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: Density Functional Theory; post-SCF methods; reactivity
Special Issues and Collections in MDPI journals:
Special Issue in Molecules: Density Functional Theory and Reactivity Indices: Applications in Organic Chemical Reactivity
Special Issue in Materials: Density Functional Theory (DFT) Calculation of Materials Properties
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. Jan M.L. (Gershom) Martin
Department of Organic Chemistry, Weizmann Institute of Science, 7610001 Reḥovot, Israel
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Interests: computational thermochemistry; density functional theory; noncovalent interactions; catalysis; molecular modeling; electronic structure theory; computational spectroscopy
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
Dr. Fabrizio Santoro
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
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Interests: computational spectroscopy; photophysics and photochemistry; quantum and semiclassical excited-state dynamics; vibronic effects in spectroscopy and photoinduced processes
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
Special Issues and Collections in MDPI journals:
Special Issue in Molecules: Combined Quantum Mechanical and Molecular Mechanical Methods and Simulations
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 in Molecules: Theoretical Excited-State Chemistry: New Developments and Cutting-Edge Applications
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