Section Editorial Boards
Physical Chemistry, Theoretical and Computational Chemistry
Biochemistry, Molecular Biology and Biophysics
Bioactives and Nutraceuticals
Green Chemistry
Material Sciences and Nanotechnology
Molecular Pathology
Molecular Toxicology
Molecular Recognition
Muscle Contraction
Molecular Diagnostics
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Section Board for 'Physical Chemistry, Theoretical and Computational Chemistry'
Please see the section webpage for more information on this section.
Section Editor-in-Chief:
Prof. Dr. Claude A. Daul
Department of Chemistry, University of Fribourg, 9 Ch. du Musee, CH-1700 Fribourg, Switzerland
Tel. +41 26 300 8741
Website: http://www.chem.unifr.ch/cd/group/index.html
E-Mail:
Interests: electronic structure calculation; calculation of properties of molecules with open d- and f-shells; DFT; Ligand field theory; development of computational methods
Prof. Dr. Bassie Marvey
Chemistry Department, North-West University, P/Bag X2046 Mafikeng, South Africa
Tel. +27(0) 18 389 2527; Fax: +27(0) 18 389 2052
E-Mail:
Interests: catalytic hydrolysis of phophodiester bonds; Olefin metathesis; catalysis by metal carbenes; esterification; chromatographic and spectroscopic studies of fatty acids and esters
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:
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. Marie-Paule Bassez
Département Chimie, IUT Robert Schuman, Université de Strasbourg, 72 Route du Rhin, 67400 Illkirch, France
Website: http://chemphys.u-strasbg.fr/mpb/
E-Mail:
Interests: exobiology; origin of life; prebiotic chemistry; homochirality; ethics of science
Contribution:
Section: Physical Chemistry, Theoretical and Computational Chemistry
Dr. Jeffrey H. Boatright
Lab B-5500, Emory Eye Center,1327 Clifton Road, N.E., Atlanta, GA 30322, USA
Fax: +1 404 778 2231
Website: http://www.eyecenter.emory.edu/faculty/boatright.htm
E-Mail:
Interests: 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 degeneration
Prof. Dr. Petr Carsky
J.Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, 18223 Prague 8, Czech Republic
Tel. +420 26605 3665; Fax: +420 2 858 2307
Website: http://www.jh-inst.cas.cz
E-Mail:
Interests: quantum chemistry; ab initio calculations; development of computational methods; application to spectroscopy and reactivity; electron correlation; theory of electron scattering
Prof. Dr. Eduardo A. Castro
INIFTA, Suc.4, C.C. 16, La Plata 1900, Buenos Aires, Argentinia
Tel. +54 221 4257430; Fax: +54 221 4254642
Website: http://www.quimica.unlp.edu.ar/profesores/docentes-castro.html
E-Mail:
Interests: 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 mathematics
Contribution:
Special Issue: POR Approximation in QSAR/QSPR Theory
Section: Physical Chemistry, Theoretical and Computational Chemistry
Dr. Abhijit Chatterjee
Lead Scientist, AP Material Science Application Scientist, Accelrys, Tokyo Office, Japan
Tel. +81 03 3578 3861; Fax: +81 03 3578 3873
E-Mail:
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
Section: Physical Chemistry, Theoretical and Computational Chemistry
Dr. Henry Chermette
Université Claude Bernard de Lyon et UMR CNRS 5182, Chimie Physique Theorique, bat 210, 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:
Interests: density functional; theory (DFT); applications of DFT to chemical propertie; electronic structure of molecules and materials
Prof. Dr. David C. Clary
Department of Chemistry, University College London, 20 Gordon Street, London WC1H OAJ, UK
Tel. +44 020 7679 1488; Fax: +44 020 7679 4560
Website: http://www.chem.ucl.ac.uk/people/clary/index.html
E-Mail:
Interests: 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 w
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
Website: http://itq.webs.upv.es/
E-Mail:
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. Richard R. Ernst *
Laboratory of Physical Chemistry, ETH Zentrum, CHN, CH-8092 Zuerich, Switzerland
Tel. +41 1 632 4368; Fax: +41 1 632 1257
Website: http://www.chem.ethz.ch/D-CHEM-Prof/ernst/ernst.html
E-Mail:
Interests: NMR; physical chemistry
* Winner of the 1991 Nobel Prize in Chemistry
Prof. Dr. Marc Henry
UMR 7140, Chimie Moleculaire du Solide, Université de Strasbourg, Institut Le Bel, 4, Rue Blaise Pascal, F - 67070 Strasbourg, France
Website: http://www-chimie.u-strasbg.fr/~lcmes/labo
E-Mail:
Interests: water clusters; interfacial water; titanium dioxide; sol-gel processing; partial charge model (PACHA); polyoxometallates
Contribution:
Special Issue: Water: Facts without Myths
Prof. Dr. Francesc Illas
Facultat de Química, Departament de Quimica Fisica, Universitat de Barcelona, C/ Marti i Franques 1, 08028 Barcelona, Spain
Tel. +34 93 402 1229; Fax: +34 93 402 1231
Website: http://www.qf.ub.es/c1/xino.html
E-Mail:
Interests: 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:
Interests: X-Ray crystallography; structural chemistry
* Winner of the 1985 Nobel Prize in Chemistry
Prof. Dr. Dennis Kevill
Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, Illinois 60115-2862, USA
E-Mail:
Interests: 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:
Interests: bioinformatics; database development; comparative genomics; cheminformatics; molecular modeling; computer aided drug design
Contribution:
Section: Physical Chemistry, Theoretical and Computational Chemistry
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
Website: http://crystal.chem.uw.edu.pl/pracown/tmk/tmk.htm
E-Mail:
Interests: structural organic chemistry; quantum chemical modeling; solvent and substituent effects; geometry as a source of chemical information; pi-electron delocalization and definition of aromaticity
Contribution:
Special Issue: Commemorative Issue in Honor of Prof. Marvin Charton on his 70th Anniversary
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
Website: http://www.iams.sinica.edu.tw
E-Mail:
Interests: physical chemistry; chemical kinetics; reaction dynamics and photochemistry
* Winner of the 1986 Nobel Prize in Chemistry
Prof. Dr. Jerzy Leszczynski
Department of Chemistry, Jackson State University, Jackson, MS 39217, USA
Tel. +1 601 979 3482; Fax: +1 601 979 7823
Website: http://ccmsi.us/leszczynski/
E-Mail:
Interests: computational chemistry; ab initio methods; potential energy surfaces; DNA fragments; biomolecules
Prof. Dr. Genxi Li
School of Life Sciences, Shanghai University, Shanghai 200444, China; And Department of Biochemistry, Nanjing University, Nanjing 210093, China
Tel. +86 25 83593596; Fax: +86 25 83592510
Website: http://genxililab.nju.edu.cn
E-Mail:
Interests: molecular interaction; molecular recognition; protein; biologically active small molecules; medicinal herb molecules; biosensor; nano-biotechnology; bioelectrochemistry
Contribution:
Section: Biochemistry, Molecular Biology and Biophysics
Prof. Dr. Wolfgang Linert
Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9/163-AC, A-1060 Wien, Austria
Tel. +43 1 58801 15350; Fax: +43 1 58801 16299
Website: http://www.ias.tuwien.ac.at/researchacwl_e.html
E-Mail:
Interests: 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
Website: http://www.cce.caltech.edu/faculty/marcus/index.html
E-Mail:
Interests: chemical reaction rate theory; as in on-water organic catalysis; enzyme catalysis; quantum dot fluorescence intermittency; mass-independent isotope fractionation in the stratosphere and isotope effects in photolysis
* Winner of the 1992 Nobel Prize in Chemistry
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
Website: http//www.ogu.edu.tr
E-Mail:
Interests: 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
Prof. Dr. Charles L. Perrin
Department of Chemistry and Biochemistry, University of California-San Diego, La Jolla, CA 92093-0358, USA
Tel. +1 858 534 2164; Fax: +1 858 822 0386
Website: http://www-chem.ucsd.edu/research/profile.cfm?cid=C00389
E-Mail:
Interests: physical-organic chemistry: stereoelectronic and anomeric effects; hydrogen bonding; isotope effects; ionic solvation; structural effects on organic reactivity
Dr. Yevgeniy Podolyan *
Department of Computer Science, University of Minnesota, 4-192 EE/CS Building, 200 Union Street SE, Minneapolis, MN 55455, USA
Tel. +1 612 626 9873; Fax: +1 612 625 5045
Website: http://ccmsi.us/podolyan/
E-Mail:
Interests: quantum chemistry; computational chemistry; DNA bases; DNA base pairs; proton transfer; tautomers; prototropic tautomerism; spontaneous pointmutations
* Former Production Editor
Dr. Ana Proykova
Deptartment of Atomic Physics, University of Sofia, 5 James Bourchier Blv., Sofia-1126, Bulgaria
Tel. +359 2 8161 828
Website: http://cluster.phys.uni-sofia.bg:8080/
E-Mail:
Interests: computational; physics; scientific visualisation and animations; nanotubes; optimization of molecular structures
Contribution:
Special Issue: From Nanoclusters to Proteins
Dr. Mihai V. Putz
Associate Professor of Theoretical Physical Chemistry, Chemistry Department-West University of Timisoara, Str. Pestalozzi No. 16, Timisoara, RO-300115, Romania
Tel. +40 256 592633; Fax: +40 256 592620
Website: http://www.mvputz.iqstorm.ro/
E-Mail:
Interests: quantum physical chemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
Contribution:
Section: Physical Chemistry, Theoretical and Computational Chemistry
Section: Physical Chemistry, Theoretical and Computational Chemistry
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
Website: http://fyskem.ki.ku.dk/sauer
E-Mail:
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
Tel. +1 617 353 2617 (office); +1 857 891 1941 (mobile); Fax: +1 617 353 9393
Website: http://polymer.bu.edu/hes
E-Mail:
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. Robert Q. Topper
Department of Chemistry, The Cooper Union for the Advancement of Science and Art, Cooper Square, New York, NY 10003-7120, USA
Website: http://www.cooper.edu/
E-Mail:
Interests: atomic and molecular nanoclusters; superheated gases; DNA damage; phase transitions; Monte Carlo and molecular dynamics calculations; path integrals; reaction rate theory; nonlinear dynamics
Contribution:
Special Issue: Proceedings of the 9th Electronic Computational Chemistry Conference. Part I.
Special Issue: Proceedings of the 9th Electronic Computational Chemistry Conference. Part II
Prof. Nenad Trinajstic
Department of Physical Chemistry, The Rugjer Boskovic Institute, Bijenicka 54, P.O.Box 102, HR-10002 Zagreb, Croatia
Tel. +385 01 468 0095
Website: http://tkojetko.irb.hr/znanstvenikDetalji.php?sifznan=1614
E-Mail:
Interests: chemical graph theory; combinatorial chemistry; molecular modeling; computational chemistry
Contribution:
Section: Physical Chemistry, Theoretical and Computational Chemistry
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
Website: http://tcc.qui.uc.pt
E-Mail:
Interests: potential energy surfaces; electronic structure calculations; intermolecular forces; chemical dynamics; non-adiabatic effects; chemistry of atmospheric ozone
Prof. Dr. Alexandre Varnek
Institut de Chimie, Université Louis Pasteur, 4, rue B. Pascal, Strasbourg 67000, France
Tel. +33 390 24 15 60; Fax: +33 390 24 15 89
E-Mail:
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
E-Mail:
Interests: molecular modeling; empirical force fields; vibrational spectroscopy; molecular dynamics; computational chemistry
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