Editor-in-Chief (starting 19 January 2004)
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: muguet@ensta.fr,
muguet@mdpi.org
http://www.ensta.fr/~muguet/
Keywords: Computational
chemistry, water model, scientific information, nanotubes
Production Editor
Prof. Yuri G.
Bushuev
Ivanovo State University of
Chemistry & Technology, 7 Prosp. F. Engel'sa, 153460 Ivanovo,
Russian Federation
E-mail: bushuev@isuct.ru
http://www.isuct.ru/khimia/bushueveng.htm
Keywords: liquids, water,
solutions, aqueous solutions, structure of liquids, computer simulation
of liquids
Associate Production Editor
Dr. Yevgeniy Podolyan
Department of Chemistry, Jackson State University, Jackson, MS
39217-0510,
USA
Tel: (601) 979-4114, Fax: (601) 979-7823
E-mail: podolyan@ccmsi.us
http://ccmsi.us/podolyan/
Keywords: quantum
chemistry, computational chemistry, DNA bases, DNA base pairs, proton
transfer, tautomers, prototropic tautomerism, spontaneous pointmutations
Managing Editor and
Publisher
Dr. Shu-Kun Lin
Molecular Diversity Preservation International (MDPI), Matthaeusstrasse
11, CH-4057 Basel, Switzerland
Tel. +41 79 322 3379, Fax. +41 61 302 8918
E-mail: lin@mdpi.org
http://www.mdpi.org/lin/
Keywords: information theory,
symmetry, thermodynamics, molecular recognition, chemical process
spontaneity, static entropy, similarity
principle, symmetry principle, the second law of information theory,
structural
stability, complementarity, order, disorder
Founding
Editor-in-Chief
Prof. Dr. Jerzy Leszczynski
Department of Chemistry, Jackson State University, Jackson , MS 39217,
USA
Tel. (601)979-3482, Fax. (601)979-7823
E-mail: jerzy@ccmsi.us
http://ccmsi.us/leszczynski/
Keywords: computational
chemistry, ab initio methods, potential energy surfaces, DNA fragments,
biomolecules
Prof. Dr. Antonio Aguilar-Navarro
Departament de Química
Física,
Facultat de Química, Universitat de Barcelona, C/ Martí i Frnaquès, 1,
08028-Barcelona (SPAIN)
Tel. +34 93 402 12 24, Fax. +34 93 402 12 31
E-mail: antonio@qf.ub.es
http://www.qf.ub.es
Keywords: Experimental reaction dynamics, Quasiclassical trajectory calculation,
Quantum reaction dynamics, Potential energy surfaces, Non adiabatic
collision processes
Dr. Eugene V. Babaev
Chemistry Department, , Moscow State University, Moscow 119899, Russia
Tel: 7-(095)-939-3020, Fax: 7-(095)-932-8846
E-mail:
babaev@org.chem.msu.su
http://org.chem.msu.su/~babaev
Keywords: periodic table,
periodicity in general, molecular periodicity, mathematical chemistry,
chemical topology, chemical graph theory, conservation laws, polarity
alternation, computer-assisted synthesis, heterocycles, munchnones,
cycloaddition, ring transformations, beautiful and unusual
rearrangements, combinatorial chemistry
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: bacchus@lasim.univ-lyon1.fr
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. R. Stephen
Berry
Department of Chemistry and the James Franck Institute, The University
of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637, USA
E-mail: berry@uchicago.edu
http://chemistrydev.uchicago.edu/fac/berry_group/
Keywords: clusters; phase
transitions; protein folding and dynamics; thermodynamics; atomic and
molecular collisions; photoionization; kinetics of complex systems
Dr. B. Blessington
Pharmaceutical Chemistry Section, Pharmacy Department, Bradford
University.
Bradford BD7 1DP, UK
Tel. 44 (0) 1274 234704, Fax. 44 (0) 1274
235600
E-mail: b.blessington@brad.ac.uk
http://www.staff.brad.ac.uk/bblessin/
Keywords: Tuberculosis,
Polyamines, Chiral Chromatography, Mass Spectrometry, Computer Assisted
Teaching Methods
Prof. Dr. Petr
Carsky
J.Heyrovsky Institute of Physical Chemistry, Academy of Sciences of
teh Czech Republic, Doleskova 3, 18223 Prague 8, Czech Republic
Tel: (4202)-6605-3665, Fax: (4202)-858-2307
E-mail:
petr.carsky@jh-inst.cas.cz
http://www.jh-inst.cas.cz
Keywords: quantum chemistry,
ab
initio calculations, development of computational methods, application
to spectroscopy and reactivity, electron correlation
Dr. Abhijit Chatterjee
Researcher,Laboratory of Membrane Chemistry,AIST Tohoku, 4-2-1
Nigatake, Miyagino-ku Sendai 983-8551, Japan
Tel. +81-22-237-5211, Fax. +81-22-237-5227
E-mail: c-abhijit@aist.go.jp
http://unit.aist.go.jp/lmc/english/index.html
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 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: Henry.Chermette@univ-lyon1.fr or cherm@in2p3.fr
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: chojnacki@kchk.ch.pwr.wroc.pl
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: d.c.clary@ucl.ac.uk
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. Yun-Bo Duan
Institute for Computational and Engineering, Qingdao University,
Qingdao, Shandong 266071, China
E-mail: bob@nauu.org
Keywords: quantum
chemistry, computational chemistry
Prof. Gunars Duburs
Latvian Institute of Organic synthesis, Aizkraukles Street 21
Riga LV 1006, Latvia
Tel. 371 7551232, Fax: 371 7550338
E-mail: gduburs@osi.lv
http://www.osi.lv/strukt/strukt7.html
or http://www.lza.lv/scientists/dubursg.htm
Keywords: Heterocyclic
compounds: nitrogen containing heterocycles, pyridines;
neuroprotectors; radioprotectors
Dr. Dario A. Estrin
Departamento de Quimica Inorganica, Analitica y Quimica Fisica and
INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de
Buenos
Aire, Ciudad Universitaria, Pabellon 2, (1428) Buenos Aires,
Argentina
Tel. 54-11-4576-3378, Fax: 54-11-4576-3341
E-mail:
dario@pepa.q1.fcen.uba.ar
http://www.q1.fcen.uba.ar/personal/estrini.html
Keywords: QM-MM, heme proteins,
DFT, porphyrins
Prof. Dr. Marc Henry
President de la CSE 32eme section Universite Louis Pasteur, Institut Le
Bel, UMR CNRS/ULP 7140 Laboratoire de Chimie Moleculaire de l'Etat
Solide 4, Rue Blaise
Pascal 67070 Strasbourg, Cedex, France
Tel: +33.3.90.24.13.56, Fax: +33.3.90.24.50.01
E-mail: henry@chimie.u-strasbg.fr
http://www-chimie.u-strasbg.fr/~lcmes/labo,
http://semsci.u-strasbg.fr
Keywords: water structure,
supramolecular chemistry, coordination chemistry, symmetry,
thermodynamics, molecular recognition, biomaterials, NMR spectroscopy,
color chemistry, gels, colloids
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: Alan.Hinchliffe@UMIST.ac.uk
http://www.umist.ac.uk/departments/chemistry/about/staff/hinchliffe.htm
Keywords: Hydrogen Bonding,
Electromagnetic Properties, Environmental Chemistry, Biochemical
applications
Prof. Dr. Kimihiko Hirao
Department of Applied Chemistry, Graduate School of Engineering,
University of Tokyo, Tokyo, 113-8656, Japan
Tel & Fax : +81-3-5841-7241
E-mail: hirao@qcl.t.u-tokyo.ac.jp
http://www.appchem.t.u-tokyo.ac.jp/appchem/labs/hirao/
Keywords: ab initio electronic
structure theory, correlation effects, density functional theory,
relativistic effects
Prof. Dr. Ivan Hubac
Faculty of Mathematics and Physics Comenius University, 84215
Bratislava, Slovakia
Tel. 421-7-65428100, Fax. 421-7-65425882
E-mail:
hubac@fmph.uniba.sk or hubac@dcs.fmph.uniba.sk
Keywords: ab initio methods,
electron correlation ( closed shell, open shell, quasidegenerate
states), non-adiabatic effects, electron-phonon interaction
Prof. Dr. Hanspeter
Huber
Institut für Physikalische Chemie, Klingelbergstrasse 80, 4056 Basel,
Switzerland
Tel: 41 61 267 38 30, Fax: 41 61 267 38 55
E-mail:
Hanspeter.Huber@unibas.ch
http://www.chemie.unibas.ch/~huber
Keywords: computer simulations
of liquids, simulation of solvent effects
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
E-mail: francesc.illas@ub.edu
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
Prof. Dr. Sabre Kais
Department of Chemistry, 1393 Brown Building, Purdue University,
West
Lafayette, Indiana 47907, USA
Tel: (765) 494-5965, Fax: (765) 494-0239
E-mail:
kais@power1.chem.purdue.edu
http://power1.chem.purdue.edu/kais/
Keywords: Electronic Structure
Calculations, Finite Size Scaling, Quantum Phase Transitions, Quantum
Entanglement and Quantum Information
Prof. Dr. Uzi Kaldor
School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel
Tel. 972-3-6408590,
Fax. 972-3-6428273
E-mail: kaldor@jade.tau.ac.il
http://www.tau.ac.il/chemistry/kaldor/,http://www.tau.ac.il/~kaldor
Keywords: Quantum chemistry,
electron correlation, relativistic effects, superheavy elements,
coupled cluster methods
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: williams@harker.nrl.navy.mil
Keywords: X-Ray
crystallography, molecular structure
Prof. Dr. Venceslav Kaucic
National Institute of Chemistry & University of Ljubljana, P. O.
Box 660, 1001 Ljubljana, Slovenia
Tel: +386 1 4760-256 , Fax: +386 1 4259-244
E-mail:
slavko.kaucic@KI.si
http://www.ki.si
Keywords: Zeolites,
Microporous and Mezoporous Materials, X-ray Crystallography
Dr. Edward
C.
Kirby
14 Lower Oakfield; Pitlochry Perthshire PH16 5DS Scotland U.K
Tel &
Fax 0044 1796 473 211
E-mail: ekirby@cix.compulink.co.uk
Keywords: graph theory,
topology, nanotubes, toroidal, benzenoid, azulenoid, pentaheptite,
model, modelling
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:
konarski@ROVIB.amu.edu.pl
Keywords: computational
chemistry, ab initio methods, potential energy surfaces, DNA fragments,
biomolecules
Prof. Dr. Antonio Lagana
Dipartimento di Chimica, Universita' di Perugia, Via Elce di sotto 8,
I-06123 Italy
Tel. +390755855527, Fax. +390755855606
E-mail: lag@unipg.it
http://www.chm.unipg.it/chimgen/mb/theo1/group.html
Keywords: quantum reactive
scattering, semiclassical treatments, Molecular dynamics, Parallel
computing, Molecular virtual reality, A priori molecular simulators
Prof. Dr. Erik Larsen
Chemistry Department, The Royal Veterinary and Agricultural University,
Thorvaldsensvej 40, DK-1871 Frederiksberg, Denmark
Tel: + 45 35 28 24 09, Fax: + 45 35 28 23 98
E-mail: Erik@KVL.DK
http://www.kemi.kvl.dk/~erikl
Keywords: Bioinorganic
chemistry, thermodynamics of coordination, application of
density functional theory to metal compounds, natural and magnetic
circular dichroism spectroscopy
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:
ytlee@gate.sinica.edu.tw
http://www.iams.sinica.edu.tw
Keywords: Physical Chemistry,
Chemical Kinetics, Reaction Dynamics and Photochemistry
Dr. Danuta Leszczynska
FAMU-FSU College of Engineering, Department of Civil and Environmental
Engineering, 2525 Pottsdamer Street, Tallahassee, FL 32310, USA
Tel: 850-410-6119, Fax. 850-410-6142
E-mail: danuta@eng.fsu.edu
http://myprofile.cos.com/dleszczynska
or
http://www.eng.fsu.edu/departments/civil/research/arsenicremedia/index.htm
Keywords: separation,
biochemical and physical mechanisms in living systems, in situ
oxidation, magnetic field: in vivo and in situ applications, fate and
transport of heavy metals in environment
Prof. Dr. Can Li
Director, State Key Laboratory of Catalysis, Dalian Institute of
Chemical
Physics, Chinese Academy of Sciences, Dalian 116023, China
Tel:86-411-4379070,
Fax: 86-411-4694447
E-mail: canli@ms.dicp.ac.cn
http://www.canli.dicp.ac.cn
Keywords: Catalysis, Surface
Chemistry, Spectroscopy (Infrared, Raman and Fluorescence),
Chirality,Photocatalysis, Environmental and Green Chemistry, and
Renewable Energy
Dr. Xian-Guo Li
College of Chemistry & Chemical Engineering, Ocean University of
Qingdao, Qingdao 266003, P. R. China
Tel: 86 532-2032482, ext. 8318, 86 136 876 78572 (Mobile), Fax: 86
532-2032483
E-mail: lixg@mail.ouqd.edu.cn
Keywords: nanoparticles,
atmospheric aerosols, environmental impact, catalysis
Prof. Dr. Wolfgang Linert
Institute of Applied Synthetic Chemistry, Vienna University of
Technology,
Getreidemarkt 9/153, A-1060 Wien, Austria, Europe
Tel. +43 -1-58801-15350, Fax. +43 -1 -58801-15399
E-mail:
wlinert@mail.zserv.tuwien.ac.at
http://www.ias.tuwien.ac.at/research/fgwl/
Keywords: Thermal and optical
Spin-State Transitions, Molecular Magnets, Isokinetic Relationships,
Compensation Effect, Material Science
Prof. Dr. Yurii E.
Lozovik
Head of Department of Nanophysics, Institute for Spectroscopy, Russian
Academy of Sciences, Troitsk, Moscow region,142190, Russia
Tel.(+7)(095)
334 08 81, Fax. (+7)(095) 334 08 86
E-mail: lozovik@isan.troitsk.ru or lozovik@mail.ru
Keywords: Molecular dynamics,
path-integral Monte Carlo, clusters, nanoparticles,
nanotubes,nanostructures,phase transitions; electron correlation,
quantum dynamics, material science,optics, ultrafast phenomena, density
functional theory (DFT),chemical graph theory, ab-initio potential
energy curves
Dr. Carl David Nager
ECBI,
Basel, Switzerland
Tel. +41 76 515 5046, Fax. +1 815 846 3827
E-mail: nager@mdpi.org
http://www.mdpi.org/mdpiboard.htm
Keywords: chemoinformatics,
bioinformatics, IT application and integration to pharmaceutical R&D
Prof. Dr. Minh
Tho
Nguyen
Department of Chemistry, University of Leuven, Celestijnenlaan
200F, B-3001 - Leuven, Belgium
Tel. 32-16-327361, Fax.
32-16-327992
E-mail: minh.nguyen@chem.kuleuven.ac.be
Keywords: Quantum chemical calculations, Atmospheric
chemistry, combustion chemistry, Gas phase ion chemistry, DNA Bases,
Chemical Kinetics, Low-Coordinated Phosphorus chemistry,
Conceptual Density Functional Theory, Polynitrogen Compounds, Reactive
Intermediates, Theoretical Thermochemistry
Dr. Ebbe Nordlander
Inorganic Chemistry 1, Chemical Center, Lund University, Box 124,
SE-221
00 Lund, Sweden
Tel: +46 46 222 8118, Fax: +46 46 222 4439
E-mail:
Ebbe.Nordlander@inorg.lu.se
http://wwwinorg.inorgk1.lu.se/proj.htm#proj6
Keywords: bioinorganic
chemistry, organometallic chemistry, model complex, coordination
chemistry, biomimetics, cluster
Dr. Jesus Vicente de
Julián
Ortiz
Red de Investigación
de Centros de Enfermedades Tropicales, Facultad de Farmacia,
Universidad de Valencia, Av. Vicent Andrés Estrellés, 046100 Burjasot,
Valencia, Spain
Tel. 34(9)63544291, Fax. 34(9)63544892
E-mail: julian@goya.combios.es
http://iqc.udg.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
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:
pal@ems.ncl.res.in
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. Piotr
Petelenz
K.Guminski Department of Theoretical Chemistry, Jagiellonian
University,
Ingardena 3, 30-060 Krakow, Poland
Tel. (0-48-12) 633 63 77 ext.
2212
(office), Fax. (0-48-12) 634 05 15, tel. (0-48-12) 632 54 56 (home)
E-mail:
PETELENZ@Trurl.ch.uj.edu.pl
Keywords: molecular crystals,
molecular spectroscopy, vibronic coupling, electro-optical properties,
excitons, charge-transfer states
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: cperrin@chem.ucsd.edu
Keywords: Physical-organic
chemistry: stereoelectronic and anomeric effects; hydrogen bonding;
isotope effects; ionic solvation, structural effects on organic
reactivity
Dr. Lars G. M. Pettersson
FYSIKUM, AlbaNova, Stockholm University, S-106 91 Stockholm,
Sweden
Tel: +46-8-553 787 12, Mobile: +46-(0)70-495 19 90, Fax:
+46-8-553 784 4
E-mail: lgm@physto.se
http://www.physto.se/~xes/
Keywords: Chemisorption,
heterogeneous catalysis, x-ray spectroscopies, chemical bonding,
Hydrogen bond, water
Dr. Michel Petitjean
ITODYS (CNRS, UMR 7086), 1 rue Guy de la Brosse, 75005 Paris, France
Tel: +33 (0)1 44 27 48 57, Fax: +33 (0)1 44 27 68 14
E-mail: petitjean@itodys.jussieu.fr or ptitjean@ccr.jussieu.fr
http://petitjeanmichel.free.fr/itoweb.petitjean.html
or
http://petitjeanmichel.free.fr/itoweb.petitjean.freeware.html
Keywords: symmetry and
chirality measures, mathematical theory of chirality, cheminformatics,
similarity, docking, chemical data banks, graph data bases, QSAR/QSPR,
pattern recognition, data analysis
Dr. Ana Proykova
Dept.of Atomic Physics, University of Sofia, 5 James Bourchier Blv.,
Sofia-1126, Bulgaria
Tel. +359-(0)2-6256 828
E-mail:
anap@phys.uni-sofia.bg
http://cluster.phys.uni-sofia.bg:8080/
Keywords: computational,
physics, scientific visualisation and animations, nanotubes,
optimization of molecular structures
Prof. Dr. Laszlo I. Simandi
Department of Catalysis,
Institute of Chemistry, Chemical Research Center, Hungarian Academy of
Sciences, H-1525 Budapest, P.O. Box 17
Tel: (36-1) 325-9177, Fax: (36-1) 325-7554
E-mail: simandi@cric.chemres.hu
http://www.chemres.hu/KKKI/groups/catalysis
Keywords: Mechanisms of
inorganic reactions, Kinetics in solution, Biomimetic oxidations,
Enzyme models, Catecholase models, Oxygenase models, Bioinorganic
catalysis, Catalysis by metal complexes
Dr. Humberto Soscun
(1) Laboratorio de Química Inorgánica Teórica, Dep. Química, Fac.
Exp. Ciencias, La Universidad del Zulia, Ap. 526, Grano de Oro,
Módulo
No.2, Maracaibo, Venezuela
Tel: 58 261 7598125; Fax: 58 261 7311348
E-mail: hsoscun@sinamaica.ciens.luz.ve;
hsoscun@hotmail.com
http://clinic.mcafee.com/clinic/ibuy/campaign.asp?cid=3963
Keywords: Computational
chemistry, theoretical inorganic chemsitry, chemical physics, physical
chemistry, zeolites, catalysis, linear and nonlinear optical problems,
weak interactions
Prof. Dr. Stephan P. A. Sauer
Chemistry Laboratory IV, Department of Chemistry, University of
Copenhagen,
Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
Tel. +45-35320268,
Fax. +45-35320299
E-mail: sauer@kiku.dk
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. 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: rtopper@monmouth.edu
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. Dr. Chun-che Tsai
Department of Chemistry, Kent State University, Kent, Ohio 44242-0001,
USA
Tel: (330) 672-2989, Fax: (330) 672-3816
E-mail: ctsai@kent.edu
http://dept.kent.edu/chemistry/Faculty/Research/tsai.htm
Keywords: Drug-Bioreceptor
Interactions, Quantitative Structure-Activity Relationships and Drug
Design
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: varandas@qtvs1.qui.uc.pt
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: varnek@chimie.u-strasbg.fr
Keywords: QSAR/QSPR, virtual high
throughput screening, "in silico" design, databases development;
"host-guest" complexes
Dr. Lichang Wang
Department of Chemistry and Biochemistry, Southern Illinois University,
Carbondale, IL 62901, USA
Tel: 618-453-6476, Fax: 618-453-6408
E-mail: lwang@chem.siu.edu
http://www.science.siu.edu/chemistry/wang/
Keywords: Theoretical/computational
chemistry, reaction dynamics, proton/electron transfer processes,
heterogeneous catalysis, transition metal clusters/nanoparticles
Prof. Dr. Rubin Wang
College of Science, Donghua University, West Yan-An Road, 1882, Shanghai 200051, People's Republic of China
Tel: +021-62373742, Fax: +021-62373137
E-mail: rbwang@dhu.edu.cn or rbwang3@sohu.com
http://www.dhu.edu.cn
Keywords: Nonlinear stochastic differential equations, dynamics of complex system, neural information processing, neurodynamics, ion channel dynamics, machine theory of biomolecules and its application in life cell, dynamics of population of biomolecules, stochastic resonance, LTP and LTD, fractal theory
Prof. Dr. Jacques Weber
Department of physical chemistry, University of Geneva, 30 quai Ernest-Ansermet, 1211 Geneva 4, Switzerland
Tel: +41.22.702.6530 (direct), +41.22.702.6529 (secretary), Fax: +41.22.702.6518
E-mail: Jacques.Weber@chiphy.unige.ch
http://lcta.unige.ch
Keywords: Computational chemistry, molecular graphics, DFT, Constrained Electron Density (KSCED), modelling of complex systems, organometallic/inorganic systems and surfaces
Dr. Zdenek Wimmer
Institute of Organic Chemistry and
Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo
namesti 2, CZ-16610 Prague
6, Czech Republic Tel:
(+420 2) 2018 3281 or 2018 3219, Fax: (+420 2) 2018 578
E-mail: wimmer@uochb.cas.cz
http://www.uochb.cas.cz
Keywords: Insect pest
management; juvenoid; juvenogen; biocatalysis; enzymic reaction;
enzymic resolution; enzymic glycosylation; microorganism; asymmetric
synthesis; esterification; chemical glycosylation; Koenigs-Knorr
reaction
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