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Section Editors

Section Board for 'Computational and Theoretical Chemistry' (40)

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

Prof. Dr. James Gauld
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Section Editor-in-Chief
Dr. Marta Erminia Alberto
Website1 Website2
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
Prof. Dr. Mercedes Alfonso-Prieto
Website
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 and Collections in MDPI journals
Dr. Anna Maria Almerico
Website
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
Prof. Dr. Lluís Blancafort
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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
Prof. Dr. Chiara Cappelli
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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
Prof. Dr. M. Natália D.S. Cordeiro
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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
Prof. Dr. Benedito José Costa Cabral
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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 and Collections in MDPI journals
Prof. Dr. Carmen Domene
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Department of Chemistry, University of Bath, 1 South Bldg., Claverton Down, Bath BA2 7AY, UK
Interests: membrane proteins; enzymes; ion channels; computer simulations; enhanced sampling techniques; free energy methods; ab initio; QMMM; docking; HPC
Special Issues and Collections in MDPI journals
Prof. Dr. Luis R. Domingo
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Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, Burjassot, 46100 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
Prof. Dr. Angelo Facchiano
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Nazionale delle Ricerche, Institute of Food Science, Avellino, Italy
Interests: protein structure and function; computational chemistry and biology; bioinformatics
Special Issues and Collections in MDPI journals
Dr. Olalla Nieto Faza
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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. Israel Fernández
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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. José A. Gascón
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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. 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. Felice Grandinetti
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Department for Innovation in Biological, Agro-Food and Forest Systems (DIBAF), University of Tuscia, Via San Camillo De Lellis, Italy
Interests: computational chemistry; gas-phase chemistry; chemistry of main-group elements; methods of bonding analysis; interstellar chemistry the major current interest is focused on the chemistry of noble-gas compounds, with emphasis on the theoretical investigation of their structure, stability, and bonding character. Attention is also paid to noble-gas ionic species of interstellar interest
Special Issues and Collections in MDPI journals
Prof. Dr. Nohad Gresh
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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
Prof. Dr. Hua Guo
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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
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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. Roberto Improta
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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. Isabel Iriepa Canalda
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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
Dr. Maxim L. Kuznetsov
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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
Special Issues and Collections in MDPI journals
Prof. Dr. Oliver Kühn
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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
Prof. Dr. Thomas D. Kühne
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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 and Collections in MDPI journals
Prof. Dr. Jan M.L. (Gershom) Martin
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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
Prof. Dr. Francesco Musiani
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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. Mariachiara Pastore
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Laboratoire de Physique et Chimie Théoriques (LPCT), Université de Lorraine & CNRS, F-54000 Nancy, France
Interests: computational chemistry; DFT/TDDFT; CASSCF/CASPT2/NEVPT2; excited states; dye-sensitized solar cells; photocatalysis; photochemistry
Dr. Alessandro Pedretti
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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
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Istituto di Scienze e Tecnologie Chimiche "Giulio Natta" - SCITEC, 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
Prof. Dr. Rita Prosmiti
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Department of Atomic, Molecular and Surfaces Processes (PAMS), Institute of Fundamental Physics (IFF), CSIC, Madrid, Spain
Interests: computational quantum chemistry; molecular modelling and simulations; molecular properties; computational spectroscopy; cheminformatics; non-covalent intermolecular interactions
Dr. Fabrizio Santoro
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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
Dr. Goar Sánchez
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Irish Centre for High-End Computing (ICHEC), Grand Canal Quay, Dublin 2 D02HP83, Ireland
Interests: noncovalent forces; intramolecular bonds; hydrogen bonds; computational chemistry; pnicogen bonds; chalcogen bonds
Special Issues and Collections in MDPI journals
Dr. Francisco Torrens
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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. Donald G. Truhlar
grade Website
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 and Collections in MDPI journals
Prof. Dr. Stacey Wetmore
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Chemistry & Biochemistry, University of Lethbridge, Lethbridge, AB, 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. Bryan M. Wong
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Department of Chemical & Environmental Engineering and Materials Science & Engineering Program, University of California-Riverside, Riverside, CA 92521, USA
Interests: computational materials science; first-principles calculations; electronic properties of materials; optoelectronic properties; density functional theory; time-dependent density functional theory; light-harvesting materials; plasmonic materials; carbon nanotubes; nanowires
Special Issues and Collections in MDPI journals
Prof. Dr. Richard Wong Ming Wah
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Department of Chemistry, Faculty of Science, National University of Singapore, 3 Science Drive 3, Singapore 117543, Singapore
Interests: computational quantum chemistry; molecular dynamics stimulation; molecular docking; cheminformatics; machine learning; non-covalent interactions; hydrogen and halogen bonding; catalysis; stereoselectivity; solvent effects; reaction mechanisms; reactive intermediates; radical reactions; antioxidant activity; supramolecular chemistry; molecular recognition; molecular sensors; hydrogen storage materials; CO2 reduction; corrosion inhibitors; sulfur chemistry; computer-aided drug design; enzymatic reaction mechanisms; computational materials science
Prof. Dr. John Zhang
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NYU-ECU Center for Computational Chemistry, NYU Shanghai, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, China
Interests: computational chemistry; MD simulation; computational drug design; protein-protein interaction; free energy calculation
Prof. Dr. Shmuel Zilberg
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Department of Chemical Sciences, Ariel University, Ariel, Israel
Interests: theoretical and computational chemistry; electronic structure; photochemistry; spectroscopy
Dr. Tanja van Mourik
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School of Chemistry, University of St Andrews, North Haugh, St Andrews KY16 9ST, UK
Interests: computational chemistry; electronic structure; intermolecular interactions; halogen bonding; density functional theory; ab initio
Special Issues and Collections in MDPI journals
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