International Journal of Molecular Sciences — Section Editors

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Dr. Rui Liu
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Section Editorial Boards

Biochemistry, Molecular Biology and Biophysics

Molecular Pathology

Molecular Toxicology

Molecular Diagnostics

Molecular Recognition

Material Sciences and Nanotechnology

Physical Chemistry, Theoretical and Computational Chemistry

Bioactives and Nutraceuticals

Green Chemistry

Bioinorganic Chemistry

Molecular Botany

Section Board for 'Physical Chemistry, Theoretical and Computational Chemistry'

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

Prof. Dr. Claude A. Daul
Section Editor-in-Chief
Department of Chemistry, University of Fribourg, 9 Ch. du Musee, CH-1700 Fribourg, Switzerland
Interests: electronic structure calculation; calculation of properties of molecules with open d- and f-shells; DFT; Ligand field theory; development of computational methods
Dr. Marie-Christine Bacchus
Institut Lumière Matière UMR5306 Université Lyon1-CNRS Université de Lyon 69622 Villeurbanne Cedex France
Tel. +33 4 72 43 10 83; Fax: +33 4 72 43 15 07
Interests: quantum chemistry; ab-initio potential energy curves; non-adiabatic couplings; charge transfer; ion-atom and ion-molecule collisions; photodissociation reactions; non-adiabatic effects; semi-classical dynamics; quantum dynamics
Contribution: Special Issue: Charge Transfer in Ionic and Molecular Systems
Prof. Dr. Petr Carsky
J.Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, 18223 Prague 8, Czech Republic
Fax: +420 2 858 2307
Interests: quantum chemistry; ab initio calculations; development of computational methods; application to spectroscopy and reactivity; electron correlation; theory of electron scattering
Dr. Abhijit Chatterjee
BIOVIA Materials Science Principal Scientist, Dassault Systems Biovia K.K.; ThinkPark Tower 21F, 2-1-1 Osaki, Shinagawa-ku; 141-6020 TOKYO; Japan
Tel. +81-3-5532-3860; Fax: +81-3-5532-3802
Interests: density functional theory; material designing; computational chemistry; inorganic catalytic material; catalytic reactions; inorganic membrane;  transition state calculation; atomistic simulation; ab initio first principle calculation; reactivity index
Contribution: Special Issue: Application of Density Functional Theory
Special Issue: Applications of Density Functional Theory
Dr. Henry Chermette
Université Claude Bernard de Lyon et UMR CNRS 5280, Chimie Physique Theorique, bat 210, 43 bd du 11 novembre 1918, F-69622 Villeurbanne Cedex, France
Fax: +33 (0) 4 72 44 53 99
Interests: density functional; theory (DFT); applications of DFT to chemical propertie; electronic structure of molecules and materials
Dr. Christo Z. Christov
Senior Lecturer in Computational Biochemistry Department of Applied Sciences, Faculty of Health and Life Sciences, Northumbria University Ellison Building, Newcastle-upon-Tyne, NE1 8ST, UK
Fax: +44 191 227 3519
Interests: computational biomolecular science; enzyme mechanisms; protein conformational dynamics; biomolecular spectroscopy; combined quantum mechanical and molecular mechanical methods (QM/MM); quantum chemistry; molecular dynamics; protein-ligands interactions; bioinorganic electronic structure and mechanisms
Contribution: Topical Collection: Computational, Structural and Spectroscopic Studies of Enzyme Mechanisms, Inhibition and Dynamics
Topical Collection: Proteins and Protein-Ligand Interactions
Prof. Dr. David C. Clary
Magdalen College, University of Oxford, Oxford OX1 4AU, UK
Tel. +44 020 7679 1488; Fax: +44 020 7679 4560
Interests: quantum theory of chemical reactions and molecular properties
Dr. Jesus Vicente De Julián Ortiz
Department of Physical Chemistry, Faculty of Pharmacy, University of Valencia, Av. Vicent Andrés Estellés, 0, 46100 Burjassot, Valencia, Spain.
Fax: +34 (9) 63879444
Interests: molecular topology; topological indices; drug design; virtual combinatorial synthesis; virtual screening; linear models; QSAR; statistical validation; antituberculosis; antimalarial; antialzheimer; antineoplastic; telomerase inhibitors; insecticides; 5-HT receptors ligands; interaction SDA-zeolite; microporous oxides modeling; templating
Contribution: Special Issue: Virtual Combinatorial Synthesis and Drug Design
Prof. Dr. Marc Henry
Université de Strasbourg, UMR 7140, Chimie Moleculaire du Solide, Institut Le Bel, 7° étage, bureau 707 (Sud), 4, Rue Blaise Pascal, CS 90032, 67081 Strasbourg Cedex, France
Tel. +33 3 68 85 15 00; Fax: +33 3 68 85 50 01
Interests: water clusters; interfacial water; titanium dioxide; sol-gel processing; partial charge model (PACHA); polyoxometallates
Contribution: In other journals:
Special Issue: Water: Facts without Myths
Special Issue: Water Treatment and Human Health
Prof. Dr. Francesc Illas
Departament de Quimica Fisica & Institut de Quimica Teorica i Computacional, Universitat de Barcelona, C/ Marti i Franques 1, 08028 Barcelona, Spain
Fax: +34 93 402 1231
Interests: electronic structure; metal-support interaction; metal surfaces; magnetic coupling; DFT; MCSSCF; CI; surface reactions; oxide surfaces; carbides
Prof. Dr. Dennis N. Kevill
Distinguished Research Professor Emeritus, Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, IL 60115, USA
Tel. 815-753-6882
Interests: reaction mechanism in organic chemistry; solvolysis reactions; solvent nucleophilicity; mechanism of nucleophilic attack at acyl carbon; phosphorus; sulfur
Contribution: Special Issue: Correlation Analysis Applied to Solvolysis Reactions
Prof. Dr. Wolfgang Linert
Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9/163-AC, A-1060 Wien, Austria
Fax: +43 1588 01916 3613
Interests: thermal and optical spin-state transitions; molecular magnets; isokinetic relationships; compensation effect; material science
Prof. Dr. Luis A. Oro
Instituto de Síntesis Química y Catálisis Homogénea Dep. Inorganic Chemistry, Faculty of Sciences University of Zaragoza-CSIC, 50009 Zaragoza, Spain.
Fax: + 34 976 761143
Interests: reaction mechanism in homogeneous catalysis; physical inorganic chemistry; cluster chemistry
Prof. Dr. Charles L. Perrin
Department of Chemistry and Biochemistry, University of California-San Diego, La Jolla, CA 92093-0358, USA
Fax: +1 858 822 0386
Interests: physical-organic chemistry: stereoelectronic and anomeric effects; hydrogen bonding; isotope effects; ionic solvation; structural effects on organic reactivity
Prof. Dr. Ana Proykova
Deptartment of Atomic Physics, University of Sofia, 5 James Bourchier Blv., Sofia-1126, Bulgaria
Tel. +359 2 8161 828
Interests: computational; physics; scientific visualisation and animations; nanotubes; optimization of molecular structures
Contribution: Special Issue: From Nanoclusters to Proteins
Prof. Dr. Stephan P. A. Sauer
Physical Chemistry Section Department of Chemistry University of Copenhagen Universitetsparken 5 DK-2100 Copenhagen, Denmark
Tel. +45 35 32 02 68
Interests: quantum chemistry; electron correlation; ab initio calculations of molecular properties: NMR indirect nuclear spin-spin coupling; NMR chemical shift; polarizability; ESR hyperfine coupling; electronic excitation energy; oscillator strength; rotational g-f
Contribution: Special Issue: Nuclear Magnetic Resonance Spin-Spin Coupling Constants - Calculations and Measurements - Part I
Special Issue: Nuclear Magnetic Resonance Spin-Spin Coupling Constants - Calculations and Measurements - Part II
Prof. Dr. H. Eugene Stanley
Department of Physics, Boston University, 590 Commonwealth Ave, Boston, MA 02215, USA
Fax: +1 617 353 9393
Interests: the anomalous behavior of liquid water in bulk, nanoconfined, and biological environments; a range of other topics in complex systems, such as quantifying correlations among the constituents of the Alzheimer brain, and quantifying fluctuations in noncoding and coding DNA sequences, interbeat intervals of the healthy and diseased heart
Prof. Dr. Nenad Trinajstic
Department of Physical Chemistry, The Rugjer Boskovic Institute, Bijenicka 54, P.O.Box 102, HR-10002 Zagreb, Croatia
Interests: chemical graph theory; combinatorial chemistry; molecular modeling; computational chemistry; Mathematical chemistry
Contribution: Special Issue: Structure-Property/Activity Modeling of Polyphenols
Prof. Dr. António J. C. Varandas
Departamento de Quimica, Universidade de Coimbra, 3004-535 Coimbra, Portugal
Tel. +351 239 835867; Fax: +351 239 835867/827703
Interests: potential energy surfaces; electronic structure calculations; intermolecular forces; chemical dynamics; non-adiabatic effects; chemistry of atmospheric ozone
Prof. Dr. Alexandre Varnek
Laboratoire de Chémoinformatique, UMR 7140 CNRS, Université de Strasbourg, 1, rue B. Pascal, Strasbourg 67000, France
Tel. +33 390 24 15 60; Fax: +33 390 24 15 89
Interests: QSAR/QSPR; virtual screening; \"in silico\" design; databases development; \"host-guest\" complexes; ADME/Tox; metal complexation
Prof. Dr. Gérard Vergoten
UMR CNRS 8576, Glycobiologie Structurale et Fonctionnelle, University of Science and Technology, 59655 Villeneuve d’Ascq, France
Tel. 33 320337150
Interests: molecular modeling; empirical force fields; vibrational spectroscopy; molecular dynamics; computational chemistry
Dr. Dr.-Habil. Mihai V. Putz
Associate Professor of Theoretical Physical Chemistry, Biology-Chemistry Department & PhD School of Chemistry - West University of Timisoara, Str. Pestalozzi No. 16, Timisoara, RO-300115, Romania & Principal Investigator of Nanochemistry, Laboratory of Renewable Energy – Photovoltaics, National Institute of Research and Development in Electrochemistry and Condensed Matter Timișoara (INCEMC), Romania; Str. Dr. A. Păunescu Podeanu, no.144, Timişoara RO-300569, Romania
Fax: +40 256 592620
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
Contribution: Special Issue: Atoms in Molecules and in Nanostructures
Special Issue: Chemical Bond and Bonding 2015
Special Issue: Chemical Bond and Bonding 2016
Topical Collection: Chemical Bond and Bonding
Special Issue: Computational Eco, Bio, and Pharmaco-Toxicity 2016
In other journals:
Special Issue: Quantum Information in Molecular Structures and Nanosystems
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert