Volume 2, 2001

Issue 1 (March 2001) pages 1-39

Youssef Wazady ¹,* , Chakib Ameziane Hassani ² , Mahjoub Lakhdar ³ and Aziz Ezzamarty ³
1 Laboratoire de Recherche, Ecole Supérieur de Technologie, BP 8012 Oasis, Route d'El Jadida, Km 7, Casablanca, Maroc.
2 Département de Chimie, Faculté des Sciences et Techniques Fes Sais, Université Sidi Mohamed Ben Abdellah B.P. 2202, Fes, Maroc.
3 Laboratoire de Chimie Physique, Département de Chimie, Faculté des Sciences BP 5366- Maârif / Casablanca, Maroc.
* Author to whom correspondence should be addressed. E-mail: wazady@hotmail.com
Theoretical Conformational Analysis of Chemotactic Peptides Formyl-Met-Leu-Phe-OMe and Formyl-Met-Acc6-Phe-OMe
Int. J. Mol. Sci. 2001, 2, 1-9 ( 118 K)

Shu-Kun Lin
Molecular Diversity Preservation International (MDPI), Sangergasse 25, Basel CH-4054 Switzerland. Tel. ++41 79 322 3379, Fax: ++41 61 302 8918, E-mail: lin@mdpi.org, http://www.mdpi.org/lin
The Nature of the Chemical Process. 1. Symmetry Evolution  –Revised Information Theory, Similarity Principle and ugly Symmetry
Int. J. Mol. Sci. 2001, 2, 10-39 (html format, 139 K)

Abhijit Chatterjee *, Takashi Iwasaki and Takeo Ebina
Inorganic Materials Section, Tohoku National Industrial Research Institute, 4-2-1 Nigatake, Miyagino-ku, Sendai 983-8551, JAPAN. Fax: +81-22-236-6839. Phone: +81-22-237-5211 * Author to whom correspondence should be addressed. Email: c-abhijit@aist.go.jp
Structural And Energetic Changes of Si (100) Surface With Fluorine in Presence of Water - A Density Functional Study
Int. J. Mol. Sci. 2001, 2, 40-56 ( 397 K)

Germán Krenkel ¹ , Eduardo A. Castro ^2,* and Andrey A. Toropov ³
1 Departamento de Ingeniería de la Producción, Ingeniería Industrial, Facultad de Ingeniería, Universidad Nacional de La Plata, Calles 1 y 47, La Plata 1900, Argentina. E-mail: gk@netverk.com.ar
2 CEQUINOR, Departamento de Química Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962, La Plata 1900, Argentina. E-mail: castro@dalton.quimica.unlp.edu.ar
3 Vostok Innovation Company, S. Azimstreet 4, 700047 Tashkent, Uzbekistan. E-mail: aator@saturn.silk.org
Improved Molecular Descriptiors Based on the Optimization of Correlation Weights of Local Graph Invariants
Int. J. Mol. Sci. 2001, 2, 57-65 ( 56 K)

Roumen Tsekov
Department of Physical Chemistry, University of Sofia, Bulgaria. Email: tsekov@chem.uni-sofia.bg
A Quantum Theory of Thermodynamic Relaxation
Int. J. Mol. Sci. 2001, 2, 66-71 ( 32 K)

Francisco Torrens
Institut Universitari de Ciència Molecular, Universitat de València, Dr. Moliner 50, E-46100 Burjassot (València), Spain. Tel. +34 96 398 3182, Fax +34 96 398 3156, Email Francisco.Torrens@uv.es
Characterizing Cavities in Model Inclusion Fullerenes: A Comparative Study
Int. J. Mol. Sci. 2001, 2, 72-88 ( 160 K)

Nayana Vaval, Aparna Basu Kumar and Sourav Pal
Physical Chemistry Division, National Chemical Laboratory, Poona 411 008, India. E-mail: pal@ems.ncl.res.in
Extended Coupled Cluster Approach for Molecular Properties:  Study of  H₂O and HF Complexes
Int. J. Mol. Sci. 2001, 2, 89-102 ( 63 K)

H. E. Montgomery, Jr.
Chemistry Department, Centre College, 600 West Walnut Street, Danville, KY 40422-1394, USA. Tel. (859) 238-5403, e-mail mntgmry@centre.edu
Variational Perturbation Theory of the Confined Hydrogen Atom
Int. J. Mol. Sci. 2001, 2, 103-108 ( 63 K)

A. Mercader, E. A. Castro and A. A. Toropov
1 CEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de la Plata, C.C. 962, La Plata 1900, Argentina. e-mail: castro@dalton.quimica.unlp.edu.ar
2 Andrey A. Toropov, Vostok Innovation Company, S. Azimstreet 4, 100047 Tashkent, Uzbekistan. e-mail: aator@saturn.silk.org
* Author to whom correspondence should be addressed. e-mail: jubert@arnet.com.ar
Maximum Topological; Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from Elements
Int. J. Mol. Sci. 2001, 2, 121-132 ( 56 K)

R. Stephen Berry
Department of Chemistry and the James Franck Institute, The University of Chicago, 5735 South Ellis Avenue, Chicago, Illinois 60637
E-mail: berry@uchicago.edu, http://chemistrydev.uchicago.edu/fac/berry_group/
Editorial: Is Electronic Publishing Being Used in the Best Interests of Science? The Scientist’s View
Int. J. Mol. Sci. 2001, 2, 133-139 (html format; 25 K)

L. Henry Bryant, Jr. ¹* and Gustavo A. Mercier, Jr. ²
1 Diagnostic Radiology Department, Warren Grant Magnuson Clinical Center, National Institutes of
Health, Bethesda, MD 20892, USA. . Tel.: 301-402-4547, Fax: 301-594-2979, E-mail: blh@helix.nih.gov
2 Department of Radiology, Hillcrest Medical Center, Tulsa X-Ray Laboratory, Tulsa, OK 74145, USA
Relaxometric Investigation of Functional Group Placement on MnTPP Derivatives Supports the Role of the Molecular Electrostatic Potential Maps as a Tool to Design New Metalloporphyrins with Larger Relaxivities
Int. J. Mol. Sci. 2001, 2, 140-147 ( 25 K)

Henryk Chojnacki*, Wojciech Kolodziejczyk* and Florian Pruchnik^a
*Institute of Physical and Theoretical Chemistry, I-30, Wroclaw University of Technology, Wyb. Wyspiañskiego 27, 50-370  Wroclaw, Poland
^aFaculty of Chemistry, Wroclaw University, ul. F. Joliot-Curie 14, 50-383 Wroclaw, Poland
Tel. +48 071 3 20 35 20, Fax +48 071 320 33 64, E-mail: chojnacki@kchf.ch.pwr.wroc.pl
Quantum Chemical Studies on Molecular and Electronic Structure of Platinum and Tin Adducts with Guanine
Int. J. Mol. Sci. 2001, 2, 148-155 ( 208 K)

Minoru Ueda*, Noboru Takada, and Shosuke Yamamura*
Laboratory of Natural Products, Department of Chemistry, Faculty of Science and Technology, Keio University, Hiyoshi, Yokohama 223-8522, Japan
Tel.: (+81 (0) 45 566 1702, Fax: +81 (0) 45 566 1697, e-mail: ueda@chem.keio.ac.jp
Molecular Approach to the Nyctinastic Movement of the Plant Controlled by a Biological Clock
Int. J. Mol. Sci. 2001, 2, 156-164 ( 98 K)

Special Issue: Elementary Steps in Heterogeneous Catalysis: Theory and Experiment (Papers from Euroconference on Molecular Mechanism of Heterogeneous Catalysis Held in San Feliu de Guixols, Spain, in June 2001)

Francesc Illas ¹ and Josep Manel Ricart ²
1 Departament de Quimica Fisica, Universitat de Barcelona, & Centre de Recerca en Quimica Teorica, Parc Cientific de Barcelona C/ Marti i Franques 1, 08028 Barcelona, Spain. Phone :  34-93-402 1229,  fax 34-93-402 1231, e-mail:  f.illas@qf.ub.es, http://www.qf.ub.es/c1/area4a1.html, Personal Page: http://www.qf.ub.es/c1/xino.html
2 Department of Chemical Physics and Inorganics, Faculty of Chemistry, University Rovira i Virgili, P. Imperial Tàrraco, 1, 43005 Barcelona Spain. e-mail: ricart@quimica.urv.es, Tel. +34 977 559568, Fax. +34 977 559563 http://www.quimica.urv.es/~ricart/
Foreword: Papers from Euroconference on Molecular Mechanism of Heterogeneous Catalysis held in San Feliu de Guixols (Spain) in June 2001
Int. J. Mol. Sci. 2001, 2, 165-166 ( 12 K)

Silvia Bordiga,^1,2*  Alessandro Damin,^1,2 Gloria Berlier,^1,2 Francesca Bonino,^1,2 Gabriele Ricchiardi,^1,2 Adriano Zecchina,^1,2 and Carlo Lamberti^1,2,3
1Department of Inorganic, Physical and Material Chemistry, University of Turin, Via P. Giuria 7 10125 Torino Italy.
²INSTM Research unit of Turin University
³INFM UdR di Torino Università
Tel.: (+39-011-6707858, Fax: +39-011-67078588, E-mail: Bordiga@ch.unito.it
The Role of Isolated Sites in Heterogeneous Catalysis: Characterization and Modeling
Int. J. Mol. Sci. 2001, 2, 167-182 ( 327 K)

Gabriele Centi and Siglinda Perathoner
Department of Industrial Chemistry and Engineering of Materials, University of Messina, Salita Sperone 31, 98166 Messina, Italy.
Tel.: (+39 090) 393134, Fax: (+39 090) 391518, e-mail: centi@unime.it
Reaction Mechanism and Control of Selectivity in Catalysis by Oxides: Some Challenges and Open Questions
Int. J. Mol. Sci. 2001, 2, 183-196 ( 254 K)

S C Grice¹, W R Flavell^1*, A G Thomas¹, S Warren^1**, P G D Marr¹, D E Jewitt¹, N Khan¹, P M Dunwoody¹, S A Jones^2
1Department of Physics, UMIST, PO Box 88, Manchester M60 1QD, UK
² Synetix, PO Box 1, Belasis Avenue, Billingham, Cleveland, TS23 1LB, UK
Tel.: (+44 (0) 161 200 4466, Fax: +44 (0) 161 200 3941, E-mail: wendy.flavell@UMIST.ac.uk, URL: http://chemist.phy.umist.ac.uk/
Electronic Structure and Reactivity of TM-Doped La_1-xSr_xCoO₃ (TM=Ni, Fe) Heterogeneous Catalysts
Int. J. Mol. Sci. 2001, 2, 197-210 ( 198 K)

J. R. B. Gomes and F. Illas
Departament de Química Física i Centre de Recerca en Química Teòrica, Universitat de Barcelona, C/ Martí i Franquès 1, E-08028 Barcelona, Spain
Tel.: +34 93 402 1229, Fax: +34 93 402 1231, E-mail: f.illas@qf.ub.es, http://www.qf.ub.es/c1/xino.html
The Adsorption of Nitromethane on the Au (111) Surface
Int. J. Mol. Sci. 2001, 2, 211-220 ( 195 K)

Åsa Johansson*, Michael Försth and Arne Rosén
Department of Experimental Physics, School of Physics and Engineering Physics, Göteborg University and Chalmers University of Technology, SE-412 96 Göteborg, Sweden
Telephone +46 31 7723296, Facsimile +46 31 7723496, URL: http://fy.chalmers.se/f3c*Email: asa@fy.chalmers.se
The H₂/O₂ Reaction on a Palladium Model Catalyst Studied with Laser-Induced Fluorescence and Microcalorimetry
Int. J. Mol. Sci. 2001, 2, 221-229 ( 133 K)

Carlo Lamberti,^1,2,3* Carmelo Prestipino,^1,3 Luciana Capello,^1,2 Silvia Bordiga,^1,3 Adriano Zecchina,^1,3 Giuseppe Spoto,^1,3 Sofia Diaz Moreno⁴ Andrea Marsella,⁵ Barbara Cremaschi,⁵ Marco Garilli,⁵ Sandro Vidotto⁵ and Giuseppe Leofanti^5
1Department of Inorganic, Physical and Material Chemistry, University of Turin, Via P. Giuria 7 10125 Torino Italy.
²INFM UdR di Torino Università
³INSTM Research unit of Turin University
⁴ESRF, BP 220, F-38043 Grenoble Cedex, France
⁵EVCItalia, Technological Centre, Via della Chimica 5, 30175 Porto Marghera (Venezia), Italy
Tel.: (+39-011-6707841, Fax: +39-011-67078588, E-mail: Lamberti@ch.unito.it
The CuCl₂/Al₂O₃ Catalyst Investigated in Interaction with Reagents
Int. J. Mol. Sci. 2001, 2, 230-245 ( 290 K)

P. Légaré¹*, B. Madani¹, G.F. Cabeza² and N.J. Castellani^2
1 LMSPC, ECPM, Université Louis Pasteur, 25 rue Becquerel, 67087 Strasbourg, France, e-mail: legare@chimie.u-strasbg.fr
² Departamento de fisica, Universidad Nacional del Sur, Avenida Alem 1253, Bahia Blanca, Argentina
CO Adsorption on Co(0001)-Supported Pt Overlayers
Int. J. Mol. Sci. 2001, 2, 246-250 ( 150 K)

M. Fernández-García,^* A. Martínez-Arias, A. Iglesias-Juez, A.B. Hungría, J.A. Anderson, J.C. Conesa, J. Soria
Instituto de Catálisis y Petroleoquímica (CSIC), Campus Cantoblanco, 28049-Madrid, Spain
Tel.: +34 (91) 585 5475, Fax: +34 (91) 585 4760, E-mail: m.fernandez@ic.csic.es, URL: http://www.icp.csic.es/gcfa
New Strategies for the Improvement of Automobile Catalysts
Int. J. Mol. Sci. 2001, 2, 251-262 ( 277 K)

Norge Cruz Hernández and Javier Fdez. Sanz*
Departamento de Química Física, Facultad de Química, Sevilla, E-41012, Spain.
A First Principles Density Functional Study of Au Deposition on TiN (001) Surface
Int. J. Mol. Sci. 2001, 2, 263-270 ( 164 K)

Yu.F. Zhukovskii ^1,2*, E.A. Kotomin^1,3, B. Herschend², K. Hermansson² and P.W.M. Jacobs^4
1Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia
²Materials Chemistry, The Ångström Laboratory, Uppsala University, Box 538, S-751 21 Uppsala, Sweden
³Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-70569 Stuttgart, Germany
⁴Department of Chemistry, University of Western Ontario, N6A 5B7 London, Canada
Tel.: +371 718 7480, Fax: +371 711 2583, E-mail: quantzh@latnet.lv, URL: http://www.tiger.cfi.lu.lv/teor/zhuk.html
A First-Principles Study of the Ag/a-Al₂O₃(0001) Interface
Int. J. Mol. Sci. 2001, 2, 271-280 ( 340 K)

Jiri Pittner ¹*, Ondrej Demel ¹, Petr Carsky ¹ and Ivan Hubac ²
1. J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, 18223 Prague 8, Czech Republic
2. Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 84215 Bratislava, Slovakia. E-mail: hubac@fmph.uniba.sk or  hubac@dcs.fmph.uniba.sk
Four-Reference State-Specific Brillouin-Wigner Coupled-Cluster Method: Study of the IBr Molecule
Int. J. Mol. Sci. 2001, 2, 281-290 ( 204 K)

Shu-Kun Lin
Molecular Diversity Preservation International (MDPI), Saengergasse 25, CH-4054 Basel, Switzerland
Tel.: +41 79 322 3379, Fax: +41 61 302 8918, E-mail: lin@mdpi.org, URL: http://www.mdpi.org/lin/
Book Review: Fundamentals of Quantum Chemistry: Molecular Spectroscopy and Modern Electronic Structure Computations. By Michael Mueller (Dept. of Chemistry, Rose-Hulman Institute of Technology, Terre Haute, IN, USA). Kluwer Academic/Plenum Publishers: New York. June 2001, Hardbound. 280 pp. EUR 75.75 / USD 69.50 / GBP 48.00. ISBN 0-306-46596-5
Int. J. Mol. Sci. 2001, 2, 291-292 ( 10 K)

Shu-Kun Lin
Molecular Diversity Preservation International (MDPI), Saengergasse 25, CH-4054 Basel, Switzerland
Tel.: +41 79 322 3379, Fax: +41 61 302 8918, E-mail: lin@mdpi.org, URL: http://www.mdpi.org/lin/
Book Review: In Our Own Image: Personal Symmetry in Discovery. By Istvan Hargittai (hargittai@tki.aak.bme.hu, Budapest Technical University, Hungary) and Magdolna Hargittai (Hungary). Kluwer Academic/Plenum Publishers: New York. February 2000, Hardbound. 242 pp. EUR 52.50 / USD 49.95 / GBP 34. ISBN 0-306-46091-2
Int. J. Mol. Sci. 2001, 2, 293-294 ( 10 K)