期刊名称：INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES ISSN： 1422-0067 出版频率： Semimonthly 出版社： MDPI, ST ALBAN-ANLAGE 66, BASEL, SWITZERLAND, CH-4052   出版社网址： http://www.mdpi.com/journal/ijms 期刊网址： http://www.mdpi.org/ijms/ 影响因子： 4.183(2018) 主题范畴： BIOCHEMISTRY & MOLECULAR BIOLOGY;    CHEMISTRY, MULTIDISCIPLINARY 期刊简介(About the journal)    投稿须知(Instructions to Authors)    编辑部信息(Editorial Board)    About the journal International Journal of Molecular Sciences (ISSN 1422-0067) provides an advanced forum for chemistry, molecular physics (chemical physics and physical chemistry) and molecular biology. It publishes reviews, regular research papers and short notes. Our aim is to encourage scientists to publish their theoretical and experimental details in as much detail as possible. There is no restriction on the length of the papers. If there are computational results, the full experimental details must be provided so that the results can be reproduced. 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Spectral data (NMR, IR, Raman, ESR, etc) can be submitted in JCAMP (.jdx) format. 3D coordinate structures (in pdb, mol, xyz or other common formats), if available, should also be submitted Editorial Board 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: Claude.Daul@unifr.ch 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 Editorial Assistant Mr. Dietrich Rordorf E-mail: ijms@mdpi.org Publisher and Managing Editor 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 Associate Editor of IJMS 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 Associate Editor of IJMS 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 Keywords: symmetry and chirality measures, mathematical theory of chirality, cheminformatics, similarity, docking, chemical data banks, graph data bases, QSAR/QSPR, pattern recognition, data analysis Founding Editor-in-Chief and Former Editor-in-Chief (up to January 2004) 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 Former 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 Production Editor Dr. Derek J. McPhee E-mail: mcphee@mdpi.org or djmcphee@sympatico.ca Keywords: online chemistry journal publishing, chemical production, organic synthesis International Editorial Board Prof. Dr. Antonio Aguilar-Navarro  Departament de Química Física, Facultat de Química, Universitat de Barcelona, C/ Mart?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. Steven Bachrach Department of Chemistry, Trinity University, 1 Trinity Place, San Antonio, TX 78212 Tel. (210)999-7379, Fax: (210)999-7569 E-mail: sbachrach@trinity.edu http://www.trinity.edu/sbachrac/ http://www.ijc.com/IJC/statescope2.html Keywords: Theoretical organic chemistry; electron density analysis; theoretical determination of reaction mechanisms, development of Internet resources for chemists 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: atomic collisions, photoionization, photodetachment, clusters, protein folding, thermodynamics, phase transitions 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 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: jboatri@emory.edu 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 teh Czech Republic, Doleskova 3, 18223 Prague 8, Czech Republic Tel: (420) 26605-2011, 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 Prof. Dr. Eduardo A. Castro Former Editor-in-Chief (January 2005 - May 2005) INIFTA, Suc.4, C.C. 16 La Plata 1900, Buenos Aires ARGENTINA Phone: 54-221-4257430 FAX: 54-221-4254642 E-mail: castro@quimica.unlp.edu.ar (or jubert@arnet.com.ar or direccion@inifta.unlp.edu.ar) 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: achatterjee@accelrys.com 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. 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 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. 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: tmkryg@chem.uw.edu.pl 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. 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 Dr. Genxi Li Department of Biochemistry, Nanjing University, Nanjing 210093, P. R. China Phone: +86-25-83593596, Fax: +86-25-83592510 E-mail: genxili@nju.edu.cn Website: http://genxililab.nju.edu.cn 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 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 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: cogretir@ogu.edu.tr 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 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 Dr. Canping Pan Depart. Of Applied Chemistry, China Agricultural University, Beijing 100094, P R China Tel. (86) 10 62733219, Fax. (86)10 62733620 E-mail: panc@cau.edu.cn, canpingp@yahoo.com http://www.cau.edu.cn/zjzx/ Keywords: pesticide, residue, molecular imprinting, chromatography, GCMS, LCMS, Synthesis, Computational Chemistry Prof. Dr. Juan J. Perez Dept. of Chemical Engineering, ETS d'Enginyeria Industrial de Barcelona, Av. Diagonal, 647 08028 Barcelona, Spain Tel: 34-93-4016679, fax 34-93-4017150 E-mail: juan.jesus.perez@upc.es Keywords: molecular modeling; computer aided drug design; molecular diversity; peptides and proteins 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. Ana Proykova Dept.of Atomic Physics, University of Sofia, 5 James Bourchier Blv., Sofia-1126, Bulgaria Tel. +359 2 8161 828 (office) 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 Prof. Dr. Stephan P. A. Sauer Chemistry Laboratory IV, Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen ? 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: +41.22.379.6530 (direct), +41.22.379.6529 (secretary), Fax: +41.22.379.6518 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; Koen