International Journal of Molecular Sciences: Editor and Editorial Board

Editorial Office
IJMS Editorial Office, MDPI, Kandererstrasse 25, CH-4057, Basel, Switzerland
Address manuscript submissions to: Dr. Yuan Gao, E-mail: [email protected]

Editor-in-Chief
Prof. Dr. Claude A. Daul
Department of Chemistry, University of Fribourg, 9 Ch. du Musee, CH-1700 Fribourg, Switzerland
Phone: +41-26-300 8741, Fax: +41-26-300 9738
E-mail: [email protected]
http://www.chem.unifr.ch/cd/cdaul/
Keywords: Electronic structure calculation, calculation of properties, of molecules with open d- and f-shells, DFT, Ligand Field Theory, development of computational methods

Section Editorial Advisory Board

Dr. Marie-Christine Bacchus

Laboratoire de Spectrometrie Ionique et Moleculaire, 43, Bd du 11 Novembre, 69622 VILLEURBANNE Cedex, France
Tel. +33 4 72 43 10 83, Fax: +33 4 72 43 15 07
E-mail: [email protected]

Keywords: 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

Prof. Dr. Marie-Paule Bassez
Département Chimie, IUT Robert Schuman, Université de Strasbourg, 72 Route du Rhin, 67400 ILLKIRCH, France
E-mail: [email protected]
http://www-iut-schuman.u-strasbg.fr/chemphys/mpb
Keywords: exobiology, origin of life, prebiotic chemistry, homochirality

Dr. Jeffrey H. Boatright
Lab B-5500, Emory Eye Center
1327 Clifton Road, N.E.
Atlanta, GA 30322, USA
FAX numbers: Preferred: (404) 778-2231. Alternate: (404) 778-4143
E-mail: [email protected]
http://userwww.service.emory.edu/~jboatri/

Keywords: Molecular Vision, Retina-specific gene regulation. Oligonucleotide-directed DNA repair gene therapy. Transcleral ionotophoretic delivery of pharmaceuticals and DNA constructs. Bile acids and other endogenous anti-apoptotics in treatment of retinal degenerations and glaucoma. Development of new animal models of retinal degeneration. Quantum-dot, adaptive-optics, confocal scanning-laser ophthalmoscopy

Prof. Dr. Petr Carsky
J.Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Doleskova 3, 18223 Prague 8, Czech Republic
Tel: (420) 26605-2011, Fax: (4202)-858-2307
E-mail: [email protected]
http://www.jh-inst.cas.cz
Keywords: quantum chemistry, ab initio calculations, development of computational methods, application to spectroscopy and reactivity, electron correlation

Prof. Dr. Eduardo A. Castro
Former Editor-in-Chief (January 2005 - May 2005)
INIFTA, Suc.4, C.C. 16, La Plata 1900, Buenos Aires, Argentinia
Phone: 54-221-4257430
FAX: 54-221-4254642
E-mail: [email protected]
http://www.inifta.unlp.edu.ar/web_ingles/pag_internas/ingles.html
Keywords: QSAR/QSPR Theory - Molecular Electronic Structure - Scientific Education - Scientific and Technological Research Management and Organization - Scientific Communication - The Relationship Between Science and Humanities - Mathematical and Physics and Mathematical Chemistry - General Physical Chemistry - Computational Chemistry - Science Divulgation

Dr. Abhijit Chatterjee

AP Material Science Application Scientist, Accelrys, Tokyo Office, Japan
Tel: 03-3578-3861, Fax:03-3578-3873
E-mail: [email protected]
Keywords: 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

Dr. Henry Chermette

UNIVERSITE de LYON, LYON 1 University and CNRS UMR 5180, Chimie Physique Theorique, bat Dirac, 43 bd du 11 novembre 1918, F-69622 VILLEURBANNE Cedex. France

Tel: +33 (0) 4 72 44 84 27 (office); +33 (0) 4 72 44 54 10 (lab); Fax: +33 (0) 4 72 44 53 99
E-mail: [email protected] or [email protected]
Keywords: density functional, theory (DFT), applications of DFT to chemical propertie, electronic, structure of molecules and materials

Prof. Dr. Henryk Chojnacki
Institute of Physical and Theoretical Chemistry, I-30, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland
Tel. +48 071 3 20 35 20, Fax. +48 071 320 33 64
E-mail: [email protected]
Keywords: molecular quantum chemistry, computational chemistry, electronic structure, electronic spectra, hydrogen bonding, molecular systems containing antiparticles, relativistic effects in molecular systems

Prof. Dr. David C. Clary
Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ , UK
Tel: 020 7679 1488, Fax: 020 7679 4560
E-mail: [email protected]
http://www.chem.ucl.ac.uk/people/clary/index.html
Keywords: theory and computer simulation on the reactions, energy transfer and dynamics of polyatomic molecules. This includes problems in the gas phase, clusters, solid surfaces and biomolecules. The work connects up with many areas of chemistry, has close links with several experimental groups and has many important applications ranging from atmospheric science to biochemistry

Prof. Dr. Richard R. Ernst ***
Laboratory of Physical Chemistry, ETH Zentrum, CHN, CH-8092 Zuerich, Switzerland
Tel : +41-1-632 4368, Fax: +41-1-632 1257
E-mail: [email protected]
http://www.chem.ethz.ch/D-CHEM-Prof/ernst/ernst.html
Keywords: NMR, physical chemistry

Dr. Alan Hinchliffe
Reader in Chemistry, UMIST, Sackville Street, Manchester M60 1QD, UK
Tel. +44 (0) 161 200 4554, Fax. +44 (0) 161 228 7040
E-mail: [email protected]
http://www.umist.ac.uk/departments/chemistry/about/staff/hinchliffe.htm
Keywords: Hydrogen Bonding, Electromagnetic Properties, Environmental Chemistry, Biochemical applications

Prof. Dr. Francesc Illas

Facultat de Química, Departament de Quimica Fisica & Institut de Quimica Teorica i Computacional, Universitat de Barcelona, C/ Marti i Franques 1, 08028 Barcelona, Spain

Tel. 34-93-402 1229; Fax: 34-93-402 1231
E-mail: [email protected]
http://www.qf.ub.es/c1/xino.html
Keywords: Electronic structure, metal-support interaction, metal surfaces, magnetic coupling, DFT, MCSSCF, CI, surface reactions, oxide surfaces, carbides

Dr. Jerome Karle *

Laboratory for the Structure of Matter, CODE 6030, Naval Research Laboratory, Washington, D.C. 20375-5341, USA
Tel: +1 202-767-2665; Fax: +1 202-767-0953
E-mail: [email protected]
Keywords: X-Ray crystallography, molecular structure

Prof. Dr. Dennis Kevill

Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115-2862, USA.

E-mail: [email protected] or [email protected]

Keywords: Reaction mechanism in organic chemistry, solvolysis reactions,solvent nucleophilicity,mechanism of nucleophilic attack at acyl carbon, phosphorus, sulfur

Dr. Dooil Kim

Korea Research Institute of Bioscience and Biotechnology, Systems Microbiology Research Center, Deajeon 305-806, South Korea

Tel: +82-42-860-4135; Fax: +82-42-860-4597

E-mail: [email protected]

Keywords: Bioinformatics, Database Development, Comparative Genomics, Cheminformatics, Molecular Modeling, Computer Aided Drug Design

Prof. Dr. Jerzy Konarski
Head of Laboratory of Theoretical Spectroscopy and Theoretical Chemistry, President of the Polish Chemical Society, Faculty of Chemistry, A.Mickiewicz University of Poznan, Grunwaldzka 6, PL-60-780 Poznan, Poland
Tel. (+4861)86-99-181 ext.461, Fax. ( +4861)86-58-008, (+4822)83-11-304(Office of the President of Polish Chemical Society), Mobil phone (48)604-525-166
E-mail: [email protected]
Keywords: computational chemistry, ab initio methods, potential energy surfaces, DNA fragments, biomolecules

Prof. Dr. Tadeusz Marek Krygowski
Department of Chemistry, University of Warsaw, 02 093 Warsaw, ul. Pasteura 1, Poland
tel. 48 22 8222892, fax. 48 22 8222892
E-mail: [email protected]
http://crystal.chem.uw.edu.pl/pracown/tmk/tmk.htm
Keywords: structural organic chemistry, quantum chemical modeling, solvent and substituent effects, geometry as a source of chemical information, pi-electron delocalization and definition of aromaticity

Prof. Dr. Yuan-Tseh Lee **
Academia Sinica, 128, Sec. 2, Yen-Chiu-Yuan Road, Nankang, Taipei 115, Taiwan, R.O.C
Tel: 886-2-2789-9404, Fax: 886-2-2785-3852
E-mail: [email protected]
http://www.iams.sinica.edu.tw
Keywords: Physical Chemistry, Chemical Kinetics, Reaction Dynamics and Photochemistry

Prof. Dr. Jerzy Leszczynski
Founding Editor-in-Chief and Former Editor-in-Chief (up to January 2004)
Department of Chemistry, Jackson State University, Jackson , MS 39217, USA
Tel. (601)979-3482, Fax. (601)979-7823
E-mail: [email protected]
http://ccmsi.us/leszczynski/
Keywords: computational chemistry, ab initio methods, potential energy surfaces, DNA fragments, biomolecules

Prof. Dr. Genxi Li
Department of Biochemistry, Nanjing University, Nanjing 210093, P. R. China
Phone: +86-25-83593596, Fax: +86-25-83592510
E-mail: [email protected]
http://genxililab.nju.edu.cn
Keywords: Molecular interaction, molecular recognition, protein, biologically active small molecules, medicinal herb molecules, biosensor, nano-biotechnology, bioelectrochemistry

Prof. Dr. Wolfgang Linert
Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9/153, A-1060 Wien, Austria
Tel. +43 -1-58801-15350, Fax. +43 -1 -58801-15399
E-mail: [email protected]
http://www.ias.tuwien.ac.at/researchacwl_e.html
Keywords: Thermal and optical Spin-State Transitions, Molecular Magnets, Isokinetic Relationships, Compensation Effect, Material Science

Prof. Rudolph A. Marcus ****
Office: 110 Noyes, Caltech Chemistry 127-72, Pasadena, CA 91125, USA
Tel. +1 626-395-6566

E-mail: [email protected]
http://www.cce.caltech.edu/faculty/marcus/index.html

Dr. Bassie Marvey

Chemistry Department, North-West University, P/Bag X2046 Mafikeng, Republic of South Africa

Tel: +27(0) 18 389 2527; Fax: +27(0) 18 389 2052

E-mail: [email protected]

Keywords: Olefin metathesis, nonfood applications of seedoils, chemistry of fatty compounds, metal carbene complexes, artificial hydrolytic metalloenzymes

Dr. Francis F. Muguet
LMA, ENSTA (École Nationale Supérieure de Techniques Avancées), 32 Boulevard Victor, F-75739 Paris Cedex, France
Tel. (33) 1 45 52 60 19, Fax. (33) 1 45 52 5282
E-mail: [email protected], [email protected]
http://www.ensta.fr/~muguet/
Keywords: Computational chemistry, water model, scientific information, nanotubes

Prof. Dr. Cemil Ogretir
Department of Chemistry, Faculty of Arts&Sciences,Eskişehir Osmangazi University, 26480 Eskişehir, Turkey
Tel: +90 222 239 37 50 ext.2352, Fax: +90 222 239 35 78
E-mail: [email protected]
http://ogu.edu.tr

Keywords: Synthesis of Biologically Active Heterocyclics, Linear Free Energy Relationship, Quantitative Structure-Activity Relationships(QSAR) and Quantitative Structure-Property Relationships (QSPR)and Drug Design by Computation

Dr. Jesus Vicente de Julián Ortiz
Instituto de Tecnología Química. CSIC-Universidad Politécnica de Valencia. Av de los Naranjos 0, 46022-Valencia, Spain
Tel. 34(9)63877800 ext 78522, Fax. 34(9)63879444
E-mail: jejuor (a) uv.es
http://itq.webs.upv.es/

Keywords: 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

Prof. Dr. Sourav Pal
Physical Chemistry Division, National Chemical Laboratory, Pune 411 008, India
Tel: (off) +91 20 25890754, (res) +91 20 25893850, Fax: +91 20 25893044
E-mail: [email protected]
http://www.ncl-india.org
Keywords: Electronic structure and spectra; Quantum chemistry; Ab initio molecular dynamics; Coupled-cluster theory; reactivity descriptors; Local hard-soft-acid-base principle; Local softness and fukui function

Prof. Dr. Charles L. Perrin
Department of Chemistry and Biochemistry, University of California-San Diego, La Jolla, CA 92093-0358, USA
Tel: 858-534-2164, Fax: 858-822-0386
E-mail: [email protected]
Keywords: Physical-organic chemistry: stereoelectronic and anomeric effects; hydrogen bonding; isotope effects; ionic solvation, structural effects on organic reactivity

Dr. Yevgeniy Podolyan, Former Production Editor
Department of Computer Science, University of Minnesota, 4-192 EE/CS Building, 200 Union Street SE, Minneapolis, MN 55455, USA
Tel: (601) 979-4114, Fax: (601) 979-7823
E-mail: [email protected]
http://ccmsi.us/podolyan/
Keywords: Quantum chemistry, computational chemistry, DNA bases, DNA base pairs, proton transfer, tautomers, prototropic tautomerism, spontaneous pointmutations

Dr. Ana Proykova
Dept.of Atomic Physics, University of Sofia, 5 James Bourchier Blv., Sofia-1126, Bulgaria
Tel. +359 2 8161 828 (office)
E-mail: [email protected]
http://cluster.phys.uni-sofia.bg; http://cluster.phys.uni-sofia.bg/anap
Keywords: computational, physics, scientific visualisation and animations, nanotubes, optimization of molecular structures

Dr. Mihai V. Putz

Laboratory of Computational and Structural Physical Chemistry, Chemistry Department, West University of Timisoara, Pestalozzi Street No.16, Timisoara, RO-300115, Romania

Tel: +40 256 592633; Fax: +40 256 592620

E-mail: [email protected] or [email protected]

http://www.cbg.uvt.ro/mvputz

Keywords: quantum physical chemistry, reactivity indices and principles, electronegativity, density functional theory, path integrals, enzyme kinetics, QSAR, epistemology and philosophy of science

Prof. Dr. Stephan P. A. Sauer
Scientific Computing in Chemistry Group, Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
Tel. +45-35320268, Fax. +45-35320299
E-mail: [email protected]
http://fyskem.ki.ku.dk/sauer

Keywords: 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-factor, spin-rotation constant

Prof. Dr. Humberto Soscun
Laboratorio de Quimica Inorganica Teorica (LQIT), Departamento de Quimica, Facultad Experimental de Ciencias, La Universidad del Zulia, AP. 526, Grano de Oro, Maracaibo, Venezuela.
Tel: (Of.) 58 261 7 598125; (Home) 58 261 7317902; (Cel) 58 414 6113083;
Fax: 58 261 7 598125; 58 261 7 311348.
E-mail: [email protected]; [email protected]; [email protected]
Keywords: Computational chemistry, molecular modelling, DFT, Computationtal catalysis in zeolites and organometallic reactions, Nonlinear Optics, molecues of pharmacologic importance

Prof. Robert Q. Topper
Department of Chemistry, Medical Technology and Physics, Monmouth University, 400 Cedar Avenue, West Long Branch, NJ 07764-1898; USA
Tel. 1+(732)571-4418 (voice); Fax. 1+(732)263-5213
E-mail: [email protected]
http://www.monmouth.edu/~rtopper

Keywords: atomic and molecular nanoclusters, superheated gases, DNA-carcinogen and nucleotide-carcinogen adducts, phase transitions, inorganic materials, Fourier path-integral Monte Carlo calculations, molecular dynamics, reaction rate theory, nonlinear dynamics, chaos theory

Prof. Nenad Trinajstic

Department of Physical Chemistry, The Rugjer Boskovic Institute, Bijenicka 54, P.O.Box 102, HR-10002 Zagreb, Croatia
E-mail: [email protected]
http://tkojetko.irb.hr/znanstvenikDetalji.php?sifznan=1614
Keywords: chemical graph theory, combinatorial chemistry, molecular modeling

Prof. Dr. A. J. C. Varandas
Departamento de Quimica, Universidade de Coimbra, 3004-535 Coimbra, Portugal
Tel. 039-239-852080, office: 239-835867, Fax: 239-835867/827703
E-mail: [email protected]
http://tcc.qui.uc.pt

Keywords: generalized Born-Oppenheimer approximation, geometric phase effect, potential energy surfaces, electronic structure calculations, intermolecular forces, molecular dynamics, chemical dynamics, atmospheric ozone, ozone deficit problem, HO_x dilemma

Dr. Alexandre Varnek
Institut de Chimie, 4, rue B. Pascal, Strasbourg 67000, France
Tel.+33- 3.90.24.15.60, Fax. +33-3.90.24.15.89
E-mail: [email protected]
Keywords: QSAR/QSPR, virtual high throughput screening, "in silico" design, databases development; "host-guest" complexes

Prof. Dr. Gérard Vergoten

UMR CNRS 8576, Glycobiologie Structurale et Fonctionnelle, University of Science and Technology, 59655 Villeneuve d’Ascq, France

E-mail: [email protected]

Keywords: Molecular Modeling, Empirical Force Fields, Vibrational Spectroscopy, Molecular Dynamics, Computational Chemistry

Notes:
*Winner of the 1985 Nobel Prize in Chemistry
**Winner of the 1986 Nobel Prize in Chemistry
***Winnerof the 1991 Nobel Prize in Chemistry
****Winnerof the 1992 Nobel Prize in Chemistry

International Journal of Molecular Sciences (ISSN 1422-0067)
Last Update: 23 September 2008