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Issue 1 (January 2002) pages 1-55

Special Issue:  From Nanoclusters to Proteins. A Special issue Devoted to Prof. R.S. Berry's 70th Birthday

Ana Proykova
Deptartment of Atomic Physics, University of Sofia, 5 James Bourchier Blv., Sofia-1126, Bulgaria. Tel.+359-(0)2-6256 828, email: [email protected], http://cluster.phys.uni-sofia.bg:8080/
Editorial: Foreword to the Special Issue Devoted to Professor R. S. Berry's 70th Birthday
Int. J. Mol. Sci. 2002, 3, 1 (pdf format 10 K)

Biography: R. Stephen Berry
Int. J. Mol. Sci. 2002, 3, 2-3 (pdf format 12 K)

J. X. Wang ¹, Sabre Kais ¹ and R. D. Levine^2
1 Department of Chemistry, Purdue University, West Lafayette, IN 47907
² The Fritz Haber Research Center for Molecular Dynamics, the Hebrew University, Jerusalem 91904, Israel
E-mail: [email protected]
Real-space renormalization group study of the Hubbard model on a non-bipartite lattice
Int. J. Mol. Sci. 2002, 3, 4-16 (pdf format 193 K)

Nelson A. Alves¹, Ulrich H.E. Hansmann² and Yong Peng^2
1 Departamento de Fisica e Matematica, FFCLRP Universidade de Sao Paulo. Avenida Bandeirantes 3900. CEP 014040-901 Ribeirao Preto, SP, Brazil. E-mail: [email protected]
² Department of Physics, Michigan Technological University, Houghton, MI 49931-1291, USA
E-mail: [email protected] , [email protected]
Structural transitions in biomolecules - a numerical comparison of two approaches for the study of phase transitions in small systems
Int. J. Mol. Sci. 2002, 3, 17-29 (pdf format 160 K)

Jagtar S. Hunjan and R. Ramaswamy
School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110 067, INDIA
E-mail: [email protected]
Global Optimization by Adiabatic Switching
Int. J. Mol. Sci. 2002, 3, 30-37 (pdf format 174 K)

Feng-Yin Li ¹*, Likey Chen ², Chung-Yuan Mou ², Shie-Ming Peng ² and Yu Wang ²*
¹ National Center For High-Performance Computing, Hsinchu, Taiwan, ROC
² Department of Chemistry, National Taiwan University, Taipei, Taiwan 106, ROC
E-mail: [email protected] and [email protected]
From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation
Int. J. Mol. Sci. 2002, 3, 38-55 (pdf format 968 K)

Akinori Hirashima ^1*, Masako Morimoto ², Hiroto Ohta ², Eiichi Kuwano ¹, Eiji Taniguchi ³ and Morifusa Eto ^4
1Department of Applied Genetics and Pest Management, Faculty of Agriculture, Graduate School, Kyushu University, 6-10-1 Hakozaki, Fukuoka 812-8581, Japan. E-mail: [email protected]
²Graduate School of Bioresource and Bioenvironmental Sciences, Kyushu University, 6-10-1 Hakozaki, Fukuoka 812-8581, Japan
³School of Agriculture, Kyushu Tokai University, Kumamoto 869-1404, Japan
⁴Kyushu Women's University, 1-1 Jiyugaoka, Yahatanishi-ku, Kita-Kyushu, Fukuoka 807-8586, Japan
Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones
Int. J. Mol. Sci. 2002, 3, 56-68 (pdf format 129 K)

T. Berkus ¹, P.-G. Reinhard ¹ and E. Suraud ^2
1 Inst.f. Theor. Physik, Univ. Erlangen, Staudtstr. 7, D-91058 Erlangen, Germany
² Lab. Phys. Quantique, Univiversité Paul Sabatier, 118 Rte de Narbonne, F-31062 Toulouse Cedex, France.
E-mail: [email protected]
Dynamical Effects in the Optical Response of Carbon Chains
Int. J. Mol. Sci. 2002, 3, 69-75 (pdf format 107 K)

E. Pina and S.M.T. de la Selva
Department of Physics, Universidad Autonoma Metropolitana, Iztapalapa,P.O. Box 55-534, D.F.,09340, Mexico.
E-mail: [email protected]
Conservation Equations for Chemical Elements in Fluids with Chemical Reactions
Int. J. Mol. Sci.2002, 3, 76-86 (pdf format 109 K)

Dulal C. Ghosh* and Raka Biswas
Department of Chemistry, University of Kalyani, Kalyani¨C741-235, India.E-mail: [email protected]
Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii
Int. J. Mol. Sci. 2002, 3, 87-113 (pdf format 172 K)

Special Issue:  Charge Transfer in Ionic and Molecular Systems

Marie-Christine Bacchus-Montabonel
Laboratoire de Spectrometrie Ionique et Moleculaire, UMR 5579, CNRS et Universite Lyon I, 43 Bd. du 11 Novembre 1918, 69622 Villeurbanne Cedex, France
Editorial: Charge Transfer in Ionic and Molecular Systems
Int. J. Mol. Sci. 2002, 3, 114 (pdf format 11 K)

Francois Fremont, Guillaume Laurent, Jimmy Rangama, Przemyslaw Sobocinski, Medhi Tarisien, Lamri Adoui, Amine Cassimi, Jean-Yves Chesnel, Xavier Flechard, Dominique Hennecart and Xavier Husson
Centre Interdisciplinaire de Recherche Ions Lasers, Unite Mixte CEA-CNRS-ISMRA-Universite de Caen Basse Normandie,
6 Bd du Marechal Juin, F-14050 Caen Cedex, France
Tel.: +33 (0) 231 45 25 67, Fax: +33 (0) 231 45 25 57, E-mail: [email protected]
Electron Capture in Collisions of Slow Highly Charged Ions with an Atom and a Molecule: Processes and Fragmentation Dynamics
Int. J. Mol. Sci. 2002, 3, 115-131 (pdf format 208 K)

C. D. Lin* and Ingrid Reiser
J. R. Macdonald Laboratory, Department of Physics, Kansas State University, Manhattan, KS 66506 U.S.A.
* E-mail: [email protected]
Alignment-Dependent Atomic Model for Electron Transfer in Ion-Molecule Collisions
Int. J. Mol. Sci. 2002, 3, 132-141 (pdf format 198 K)

L. F. Errea¹, A. Macias^1,2, L. Mendez¹, I. Rabadan¹ and A. Riera^1
1Laboratorio Asociado al CIEMAT de Fisica Atomica y Molecular en Plasmas de Fusion. Departamento de Quimica, Universidad Autonoma de Madrid, 28049-Madrid, Spain
² Instituto de Estructura de la Materia CSIC, Serrano 113 bis, 28006-Madrid, Spain.E-mail: [email protected]
Anisotropy effects in H⁺ + H₂ collisions
Int. J. Mol. Sci. 2002, 3, 142-161 (pdf format 262 K)

D.M. Kearns, R.W. McCullough and H.B. Gilbody
Atomic and Molecular Physics Research Division, School of Mathematics and Physics,Queen's University Belfast, Belfast BT7 1NN, N. Ireland, U.K.
E-mail: [email protected]
Studies of Electron Capture by Multiply Charged Ions from Molecules using Translational Energy Spectroscopy
Int. J. Mol. Sci. 2002, 3, 162-175 (pdf format 298 K)

Marie-Christine Bacchus-Montabonel¹, Ezinvi Baloitcha², Michele Desouter-Lecomte² and Nathalie Vaeck^3
1 Laboratoire de Spectrometrie Ionique et Moleculaire, UMR 5579, CNRS et Universite Lyon I, 43 Bd. du 11 Novembre 1918, 69622 Villeurbanne Cedex, France. [email protected]
² Laboratoire de Chimie Theorique, Universite de Paris Sud (Orsay), France and Departement de Chimie, Universite de Liege, Institut de Chimie B6, Sart-Tilman, B-4000, Liege 1, Belgium.
³ Laboratoire de Chimie Physique Moleculaire, CP 160/09 Universite Libre de Bruxelles, 50 Av. F. Roosevelt, B-1050 Bruxelles, Belgium.
Rate Coefficient Determination in Charge Transfer Reactions
Int. J. Mol. Sci. 2002, 3, 176-189 (pdf format 208 K)

A. K. Belyaev¹, J. Grosser², J. Lievin³, and N. Vaeck^3
1 Department of Theoretical Physics, Herzen University, St. Petersburg 191186 Russia
² Institut fur Atom- und Molekulphysik, Universitat Hannover, 30167 Hannover, Germany
³ Lab. de Chimie Physique Moleculaire, Universite Libre de Bruxelles, B-1050 Bruxelles, Belgium
E-mail: [email protected]
Charge Exchange in Low-Energy H, D + C⁴⁺ Collisions with Full Account of Electron Translation
Int. J. Mol. Sci. 2002, 3, 190-208 (pdf format 250 K)

Micaela Albu¹, Libor Mrazek², Friedrich Aumayr and Hannspeter Winter
Institut fur Allgemeine Physik, Vienna University of Technology, Wiedner Hauptstrasse 8-10, A-1040 Wien, Austria. Tel.: 0043 1 58801 13401, Fax: 0043 1 58801 13499. E-mail [email protected]
¹ Permanent address: National Institute for Physics and Nuclear Engineering "Horia Holubei", RO-76900 Bucharest-Magurele, Romania
² Postdoctoral fellow from J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, CZ-18223 Praha, Czech Republic.
Single Electron Capture in Slow Collisions of Doubly Charged Ions with Dinuclear Molecules
Int. J. Mol. Sci. 2002, 3, 209-219 (pdf format 208 K)

D.L. Cooper ¹, P.C. Stancil², A.R. Turner¹, J.G. Wang², N.J. Clarke¹ and B. Zygelman^3
1 Department of Chemistry, University of Liverpool, PO Box 147, Liverpool L69 7ZD, UK. E-mail: [email protected], [email protected]
² Department of Physics and Astronomy and Center for Simulational Physics, The University of Georgia, Athens, GA, 30602-2451, USA. E-mail: [email protected], [email protected]
³ Department of Physics, University of Nevada, Las Vegas, NV 89154-4002, USA. E-mail: [email protected]
Low-Energy Charge Transfer in Multiply-Charged Ion-Atom Collisions Studied with the Combined SCVB-MOCC Approach
Int. J. Mol. Sci. 2002, 3, 220-229 (pdf format 101K)

Book Received: Highlights in Solute-Solvent Interactions. Ed. by Linert, W., (Technical University of Vienna, Austria. [email protected]). Springer-Verlag: Wien, New York. 2002, Hardbound. 214 pp. EUR 115.90. ISBN 3-211-83731
Int. J. Mol. Sci. 2002, 3, 230-231 (pdf format 12 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: [email protected], URL: http://www.mdpi.org/lin/
Book Review: The Law of Mass Action. By Koudriavtsev, A.B. (D.Mendeleev University of Chemical Technology of Russia, Moscow, Russia, [email protected] [email protected]); Jameson, R.F. (The University of Dundee, Scotland, UK. [email protected]); Linert, W. (Technical University Vienna, Austria, [email protected]). Springer-Verlag: Heidelberg, New York. 2002, Hardcover. 328 pp. EUR €74.95. ISBN 3-540-41078-3
Int. J. Mol. Sci. 2002, 3, 232-233 (pdf format 9 K, html form)

Special Issue on Application of Density Functional Theory in Chemical Reactions

Abhijit Chatterjee
Environmental Management Group, National Institute of Advanced Industrial Science and Technology, AIST TOHOKU, 4-2-1 Nigatake, Miyagino-ku, Sendai 983-8551, Japan.
Email: [email protected] , Phone: 81-22-237-5211, Fax: 81-22-237-5217
Editorial foreword: Special Issue on Application of Density Functional Theory in Chemical Reactions
Int. J. Mol. Sci. 2002, 3, 234-236 (pdf format 25K)

Roman F. Nalewajski
Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland
Email: [email protected]
Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity
Int. J. Mol. Sci. 2002, 3, 237-259 (pdf format 283K)

Swapan K. Ghosh
Theoretical Chemistry Section, Chemistry Group, RC & CD Division, Bhabha Atomic
Research Centre, Mumbai 400 085, India
E-mail: [email protected]
Density Functional Theory and Materials Modeling at Atomistic Length Scales
Int. J. Mol. Sci. 2002, 3, 260-275 (pdf format 118K)

P. Geerlings^* and F. De Proft
Eenheid Algemene Chemie, Free University of Brussels (VUB), Pleinlaan 2,1050 Brussels,Belgium. Tel: +32. 2.629 33 14, Fax: +32.2. 629 33 17, e-mail: [email protected]
Chemical Reactivity as Described by Quantum Chemical Methods
Int. J. Mol. Sci. 2002, 3, 276-309 (pdf format 504K)

Asit K. Chandra¹ and Minh Tho Nguyen^2,*
¹ National Institute of Advanced Industrial Science and Technology, AIST Tsukuba Central 5, Tsukuba 305-8565, Japan. E-mail: [email protected]
² Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium. Fax: 32-16-327992, e-mail: [email protected]
Use of Local Softness for the Interpretation of Reaction Mechanisms
Int. J. Mol. Sci. 2002, 3, 310-323 (pdf format 119K)

K. R. S. Chandrakumar and Sourav Pal
Theoretical Chemistry Group, Physical Chemistry Division, National Chemical Laboratory, Pune - 411 008,  India. E-mail: [email protected]
The Concept of Density Functional Theory Based Descriptors and its Relation with the Reactivity of Molecular Systems: A Semi-Quantitative Study
Int. J. Mol. Sci. 2002, 3, 324-337 (pdf format 78K)

P. K. Chattaraj^* and B. Maiti
Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302, India
E-mail: [email protected]
Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach
Int. J. Mol. Sci. 2002, 3, 338-359 (pdf format 292K)

Jurgen Grafenstein, El Kraka, Michael Filatov and Dieter Cremer *
Department of Theoretical Chemistry, Goteborg University, Reutersgatan 2, S-413 20 Goteborg,
Sweden. E-mail: [email protected]
Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?
Int. J. Mol. Sci. 2002 , 3, 360-394 (pdf format 242K)

Mauro Boero^1,*, Kiyoyuki Terakura² and Michele Parrinello^3
1Reserach Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology (RICS-AIST), Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568 (Japan).  Fax+81-298-51 5426; e-mail: [email protected]
²Joint Research Center for Atom Technology (JRCAT-AIST), 1-1-1 Higashi, Tsukuba, Ibaraki 305-8562 Japan and Research Institute for Computational Science, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
³Swiss Center for Scientific Computing (CSCS), via Cantonale, Galleria 2, CH-6928 Manno, Switzerland and ETH Honggerberg HCI, CH-8093 Zurich, Switzerland
First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System
Int. J. Mol. Sci. 2002, 3, 395-406 (pdf format 372K)

Asit K. Chandra¹ and Tadafumi Uchimaru^2
1 Research Institute of Innovative Technology for the Earth (RITE), National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, Tsukuba 305-8565, Japan.
Email: [email protected] Fax: 81-298-614487
² National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, Tsukuba 305-8565, Japan. Email: [email protected] Fax: 81-298-614487
The O-H Bond Dissociation Energies of Substituted Phenols and Proton Affinities of Substituted Phenoxide Ions: A DFT Study
Int. J. Mol. Sci. 2002, 3, 407-422 (pdf format 83K)

Niranjan Govind^*, Jan Andzelm, Kurt Reindel, George Fitzgerald
Accelrys Inc., 9685 Scranton Road, San Diego, California 92121, USA. Email: [email protected]
Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations
Int. J. Mol. Sci. 2002, 3, 423-434 (pdf format 424K)

Ewa Broclawik^1*, Jerzy Datka², Barbara Gil² and Pawel Kozyra^2
1Institute of Catalysis, Polish Academy of Sciences, ul. Niezapominajek 8, 30-239 Cracow, Poland. E-mail: [email protected]
²Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Cracow, Poland
Nature of Copper Active Sites in CuZSM-5: Theory and Experiment
Int. J. Mol. Sci. 2002, 3, 435-444 (pdf format 63K)

Special Issue on Recent Advances in Coupled Cluster Theory

Sourav Pal
Theoretical Chemistry Group, Physical Chemistry Division, National Chemical Laboratory,
Pune 411 008, India. E-mail: [email protected]
Editorial: Special Issue on Recent Advances in Coupled Cluster Theory
Int. J. Mol. Sci. 2002, 3, 445-446 (pdf format 15K)

M. Durga Prasad
School of Chemistry, University of Hyderabad, Hyderabad - 500 046, India.
E-mail: [email protected]
Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic Surfaces
Int. J. Mol. Sci. 2002, 3, 447-458 (pdf format 66K)

Seiichiro Ten-no¹, Osamu Hino^2
1 Graduate School of Human Informatics, Nagoya University, Chikusa-ku Nagoya 464-8601 Japan
E-mail: [email protected]
² The Graduate University for Advanced Sciences, Myodaiji, Okazaki 444-8585 Japan
New Transcorrelated Method Improving the Feasibility of Explicitly Correlated Calculations
Int. J. Mol. Sci. 2002, 3, 459-474 (pdf format 165K)

Piotr Piecuch, Karol Kowalski and Ian S.O. Pimienta
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, U.S.A.
E-mail: [email protected]
Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions
Int. J. Mol. Sci. 2002, 3, 475-497 (pdf format 153K)

Arie Landau¹, Ephraim Eliav¹, Lucas Visscher², and Uzi Kaldor^1
1 School of Chemistry, Tel Aviv University, 69978 Tel Aviv, Israel.E-mail: [email protected]
² Department of Theoretical Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.E-mail: [email protected]
Potential Functions of Al2 by the Relativistic Fock-Space Coupled Cluster Method
Int. J. Mol. Sci. 2002, 3, 498-507 (pdf format 101K)

Jozef Noga¹, Agnes Szabados²and Peter R. Surjan^3
1 Institute of Inorganic Chemistry, Slovak Academy of Sciences, SK-84236 Bratislava, Slovakia,E-mail: [email protected]
² Structural Chemistry Research Group, Hungarian Academy of Sciences, E¨otv¨os University,
POB 32, H-1518 Budapest, Hungary, E-mail: [email protected]
³ Department of Theoretical Chemistry, E¨otv¨os University, POB 32, H-1518 Budapest 112,
Hungary, E-mail: [email protected]
On the Use of Connected Moments Expansion with Coupled Cluster Reference
Int. J. Mol. Sci. 2002, 3, 508-521 (pdf format 110K)

Ludwik Adamowicz,^1,2Jean-Paul Malrieu,¹and Vladimir V. Ivanov^2,3
1 IRSAMC, Laboratoire de Physique Quantique, Universite Paul Sabatier, 118, route de Narbonne,31062 Toulouse Cedex, France.
² Department of Chemistry, University of Arizona, Tucson, Arizona 85721, U.S.A.e-mail: [email protected]; tel: 520-621-6607; fax: 520-621-8407.
³ Department of Chemistry, Kharkov State University, Kharkov, Ukraine.
Alternative Multi-reference State-specific Coupled Cluster Wave Functions
Int. J. Mol. Sci.2002, 3, 522-549 (pdf format 149K)

Debasis Jana, Uttam Sinha Mahapatra and Debashis Mukherjee^*
Department of Physical Chemistry, Indian Association for the Cultivation of Science,
Calcutta 700 032, INDIA. Tel.: +91-33-473 4688 Fax.: +91-33-483 6561
* Also at Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560 064, INDIA.
E-mail: [email protected]
Use of a New Cluster Ansatz to Treat Strong Relaxation and Correlation Effects: A Direct Method for Energy Differences
Int. J. Mol. Sci. 2002, 3, 550-569 (pdf format 160K)

I. Hubac¹and S. Wilson^2,3
1 Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University,
842 15 Bratislava, Slovakia. E-mail: [email protected]
² Insitute of Physics, Silesian University, 74601 Opava, Czech Republic. E-mail: [email protected]
³ Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, England.
On the Estimation of the Remainder Term in Møller-Plesset MP2 Theory from Limited Configuration Interaction
Int. J. Mol. Sci. 2002, 3, 570-578 (pdf format 79K)

Special Issue on Multireference Quantum Chemical Methods

Rodney J. Bartlett
Quantum Theory Project, Departments of Chemistry and Physics, P.O. Box 118435, Gainesville,
Florida 32611-8435 USA. Tel. 352-392-6974 Fax. 352-392-8722
E-mail: [email protected]
To Multireference or not to Multireference: That is the Question?
Int. J. Mol. Sci. 2002, 3, 579-603 (pdf format 471K)

Dieter Cremer^1* , Michael Filatov¹, Victor Polo¹, Elfi Kraka¹ and Sason Shaik^2
1 Department of Theoretical Chemistry, Goteborg University, Reutersgatan 2, S-413 20 Goteborg, Sweden
E-mail: [email protected]
² Department of Organic Chemistry and The Lise Meitner-Minerva Center for Computational Quantum Chemistry, Hebrew University, Jerusalem, 91904 Jerusalem, Israel
Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory
Int. J. Mol. Sci. 2002, 3, 604-638 (pdf format 800K)

Isaiah Shavitt
Department of Chemistry, The Ohio State University, Columbus, Ohio 43210-1185, U.S.A., and Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801, U.S.A. (Present address). E-mail: [email protected] .
Multi-state Multireference Rayleigh-Schrödinger Perturbation Theory for Mixed Electronic States: Second and Third Order
Int. J. Mol. Sci. 2002, 3, 639-655 (pdf format 135K)

Marcel Nooijen
Department of Chemistry, Princeton University, Princeton NJ 08544.
E-mail: [email protected]
State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
Int. J. Mol. Sci. 2002, 3, 656-675 (pdf format 186K)

Piotr Piecuch^* and Karol Kowalski
Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, U.S.A.
* Author to whom correspondence should be addressed. E-mail: [email protected]
The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances
Int. J. Mol. Sci. 2002, 3, 676-709 (pdf format 246K)

K. R. Shamasundar and Sourav Pal
Physical Chemistry Division, National Chemical Laboratory, Pune, India - 411008.
Tel. 91-20-5890754 Fax. 91-2:0-5893044 E-mail: [email protected]
Higher Energy Derivatives in Hilbert Space Multi-Reference Coupled Cluster Theory : A Constrained Variational Approach
Int. J. Mol. Sci. 2002, 3, 710-732 (pdf format 151K)

Pradipta Ghosh, Sudip Chattopadhyay, Debasis Jana and Debashis Mukherjee^1*
Department of Physical Chemistry, Indian Association for the Cultivation of Science, Calcutta 700 032, INDIA.
¹ Also at Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560 064, INDIA.
*Author for correspondence. E-mail: [email protected]
State-specific Multi-reference Perturbation Theories with Relaxed Coefficients: Molecular Applications
Int. J. Mol. Sci. 2002, 3, 733-754 (pdf format 187K)

Maria das Gracas Cardoso¹, David Lee Nelson²*, Antonia Tavares do Amaral³, Custodio Donizete dos Santos¹, Alcilene de Abreu Pereira¹, Ana Claudia Barneche de Oliveira^1
1Departamento de Quimica, Universidade Federal de Lavras, CP 37, CEP 37200-000 Lavras, MG, Brazil
²Departamento de Alimentos, Faculdade de Farmacia, Universidade Federal de Minas Gerais, 30180-112 Belo Horizonte, MG, Brazil.
³Departamento de Quimica Teorica, Instituto de Quimica, Universidade de Sao Paulo, Sao Paulo, SP, Brazil
Tel.: 55-31-9981 8792; Fax: 55-31-3339 7666; E-mail: [email protected] .
*Author to whom correspondence should be addressed.
Reverse Phase Thin Layer Chromatography of Aminoal-kanethiosulfuric Acids, Mercaptoalkanamines and Aminoalkyl Disulfides
Int. J. Mol. Sci. 2002, 3, 755-763 (pdf format 57K)

C. Otero Arean¹*, G. Turnes Palomino¹, A. A. Tsyganenko², E. Garrone^3
1Departamento de Quimica, Universidad de las Islas Baleares, 07071 Palma de Mallorca, Spain *E-mail: [email protected]
²Institute of Physics, St. Petersburg University, 198504 St. Petersburg, Russia
³Dipartimento di Scienza dei Materiali ed Ingegneria Chimica, Politecnico di Torino, 10129 Turin, Italy
Quantum Chemical and FTIR Spectroscopic Studies on the Linkage Isomerism of Carbon Monoxide in Alkali-Metal-Exchanged Zeolites: A Review of Current Research
Int. J. Mol. Sci. 2002, 3, 764-776 (pdf format 103K)

R. Kanakaraju and P. Kolandaivel^*
Department of Physics, Bharathiar University, Coimbatore -  641 046, India. E-mail: [email protected]
*Author to whom correspondence should be addressed.
Post Hartree-Fock and DFT Studies on Pyrrole...Nitrogen and Pyrrole...Carbon Monoxide Molecules
Int. J. Mol. Sci. 2002, 3, 777-789 (pdf format 127K)

Amine Harrane, Rachid Meghabar, Mohammed Belbachir
Laboratoire de Chimie des Polymeres, Departement de Chimie, Faculte des Sciences, Universite d'Oran Es-Senia BP N° 1524 El M'Naouar, 31000 Oran ALGERIE
Fax: 00213 41 41 60 21. E-Mail: [email protected]
A Protons Exchanged Montmorillonite Clay as an Efficient Catalyst for the Reaction of Isobutylene Polymerization
Int. J. Mol. Sci. 2002, 3, 790-800 (pdf format 114K)

Igor Zilberberg^1,2,  Alexander Pelmenschikov¹, Christian J. Mcgrath³, William M. Davis³, Danuta Leszczynska⁴ and Jerzy Leszczynski¹*
¹Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, MS 39217
²Boreskov Institute of Catalysis, Novosibirsk 630090, Russia
³U.S. Army Engineer Research and Development Center, Vicksburg, MS 39180
⁴Department of Civil Engineering, FAMU/FSU, College of Engineering, Tallahassee, FL 32310
*Author to whom correspondence should be sent. E-mail: [email protected]
Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study
Int. J. Mol. Sci. 2002, 3, 801-813 (pdf format 413K)

Helena Dodziuk
Institute of Physical Chemistry, Polish Academy of Sciences, 01-224 Warsaw, Kasprzaka 44/52, Poland. E-mail: [email protected] , http://malina.ichf.edu.pl/dodziuk.htm
Among Synthetic, Supramolecular and Theoretical Chemistry Stabilization of Short-lived Species in 'Molecular' or 'Supramolecular Flasks'
Int. J. Mol. Sci. 2002, 3, 814-821 (pdf format 60K)

Alexei N. Pankratov^* and Oxana I. Zhelezko
Department of Chemistry, N. G. Chernyshevskii Saratov State University, 83 Astrakhanskaya Street, Saratov 410026, Russia
Tel.: +7(8452)516411, Fax: +7(8452)271491, E-mail: [email protected] . http://chem.sgu.ru
*Author to whom correspondence should be addressed.
Quantitative Structure-Property Relationships for Aryldiazonia
Int. J. Mol. Sci. 2002, 3, 822-855 (pdf format 322K)

Special Issue on Recent Advances in Nuclear Magnetic Shielding Theory

Marta B. Ferraro
Departamento de Fisica, Universidad de Buenos Aires (FCEN), Ciudad Universitaria, Pab. I, 1428 Buenos Aires, Argentina.
E-mail: [email protected]. Fax:+5411-4576-3357, Tel:+5411-4576-3353 +5411-4576-3390 (x835)
Editorial: Special Issue on Recent Advances in Nuclear Magnetic Shielding Theory
Int. J. Mol. Sci. 2002, 3, 856-857 (pdf format 15K)

Karen L. Anderson^1,*, Lawrence H. Merwin¹, William S. Wilson^1,2 and Julio C. Facelli^3,*
¹Naval Air Warfare Center Weapons Division, China Lake CA 93555-6001, U.S.A.
²Current Address: Weapons Systems Division, Defence Science & Technology Organisation, Edinburgh SA, 5111, Australia.
³Center for High Performance Computing, University of Utah, Salt Lake City, UT 84112-0190, U.S.A.
*Authors to whom correspondence should be addressed; KLA at: ATK Thiokol Propulsion, P.O. Box 707, M/S 245C, Brigham City, UT 84302, U.S.A., [email protected]; JCF at: 155 S 1452 E Rm 405, Salt Lake City, UT 84112-0190, U.S.A., [email protected].
¹⁵N Chemical Shifts in Energetic Materials: CP/MAS and ab Initio Studies of Aminonitropyridines, Aminonitropyrimidines, and Their N-Oxides
Int. J. Mol. Sci. 2002, 3, 858-872 (pdf format 82K)

Elaine A. Moore
Department of Chemistry, The Open University, Milton Keynes, MK7 6AA, UK
Tel.: +44 (0) 1908 655028, Fax: +44 (0) 1908 858327, E-mail: [email protected]
URL: http://www.open.ac.uk/science/chemistry
Ab Initio Calculations of Co Shielding in Model Complexes
Int. J. Mol. Sci. 2002, 3, 873-887 (pdf format 173K)

Todd M. Alam
Department of Organic Materials, Sandia National Laboratories, MS-0888, Albuquerque, NM 87185-0888, USA
Tel.: (505) 844-1225, Fax: (505) 844-9624, E-mail: [email protected], URL: http://www.sandia.gov
Ab Initio Calculations of ³¹P NMR Chemical Shielding Anisotropy Tensors in Phosphates: Variations Due to Ring Formation
Int. J. Mol. Sci. 2002, 3, 888-906 (pdf format 329K)

S. Hori, K. Yamauchi, S. Kuroki and I. Ando*
Department of Chemistry and Materials Science, International Research Center of Macromolecular Science, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152, Japan
Tel.: (+81 (0) 3 5734 2139, Fax: +81 (0) 3 5734 2889, E-mail: [email protected] ; URL: http://www.titech.ac.jp/iando.htm
* Author to whom correspondence should be addressed.
Proton NMR Chemical Shift Behavior of Hydrogen-Bonded Amide Proton of Glycine-Containing Peptides and Polypeptides as Studied by ab initio MO Calculation
Int. J. Mol. Sci. 2002, 3, 907-913 (pdf format 196K)

Rodolfo H. Romero and Gustavo A. Aucar
Facultad de Ciencias Exactas, Universidad Nacional del Nordeste, Avenida Libertad 5500 (3400), Corrientes, Argentina.
Tel. +54 3783 473931 Fax. +54 3783 473930, E-mail: [email protected]; [email protected]
Self-energy Effects on Nuclear Magnetic Resonance Parameters within Quantum Electrodynamics Perturbation Theory
Int. J. Mol. Sci. 2002, 3, 914-930 (pdf format 157K)

Special Issue on Recent Advances in Environmental Health Research: Health Disparities, Toxicology and Carcinogenesis. Part I.

Paul B. Tchounwou¹, and Hongtao Yu^2
1Molecular Toxicology Research Laboratory; ²Chemical Toxicology/Biochemistry Laboratory, NIH-Center for Environmental Health, School of Science and Technology, Jackson State University, Jackson, Mississippi 39217, USA. Email: [email protected]
Editorial: Special Issue on Recent Advances in Environmental Health Research: Health Disparities, Toxicology and Carcinogenesis
Int. J. Mol. Sci.2002, 3, 931-933 (pdf format 107K)

Sidney A. McNairy Jr., Ph.D., D.Sc.
Director, Division of Research Infrastructure, National Center for Research Resources, National Institutes of Health, Department of Health and Human Services
A Message from the Director
Int. J. Mol. Sci.2002, 3, 934-936 (pdf format 93K)

Shiming Dong¹, Shuguang Wang¹, Gernerique Stewart¹, Huey-Min Hwang², Peter P. Fu³, Hongtao Yu^1*
1Department of Chemistry, Jackson State University, Jackson, MS 39217, USA
²Department of Biology, Jackson State University, Jackson, MS 39217, USA
³National Center for Toxicological Research, Jefferson, AR 72079, USA
*Corresponding Author: Department of Chemistry, Jackson State University, Jackson, MS 39217, USA; Phone: (601)979-3727; Fax: (601)979-3674. Email: [email protected]
Effect of Organic Solvents and Biologically Relevant Ions on the Light-Induced DNA Cleavage by Pyrene and Its Amino and Hydroxy Derivatives
Int. J. Mol. Sci. 2002, 3, 937-947 (pdf format 255K)

Peter P. Fu,^1* Qingsu Xia,¹ Ge Lin,² and Ming W. Chou^1
1National Center for Toxicological Research, Jefferson, AR 72079, USA
²Department of Pharmacology, The Chinese University of Hong Kong, Shatin, Hong Kong, Special Administrative Region. Tel: 870-543-7207, Fax: 870-543-7136, E-mail: [email protected]
Genotoxic Pyrrolizidine Alkaloids -- Mechanisms Leading to DNA Adduct Formation and Tumorigenicity
Int. J. Mol. Sci. 2002, 3, 948-964 (pdf format 284K)

Dwayne J. Sutton¹, Paul B. Tchounwou¹, Nanuli Ninashili¹, and Elaine Shen^2
1Molecular Toxicology Research Laboratory, NIH-Center for Environmental Health, School of Science and Technology, Jackson State University, 1400 Lynch Street, P.O. Box 18540, Jackson, Mississippi 39217; Email: [email protected]
²Xenometrix Research Laboratory, Xenometrix Inc., Boulder, Colorado 80301, USA.
Mercury Induces Cytotoxicity and Transcriptionally Activates Stress Genes in Human Liver Carcinoma (HepG₂) Cells
Int. J. Mol. Sci. 2002, 3, 965-984 (pdf format 245K)

H. H. P. Cohly¹, C. Hammet², M. F. Angel¹, V. Kanji², A. Taylor¹, H. Benghuzzi³, A. K. Markov^2
1Department of Surgery
²Department of Medicine
³School of Health Related Professions
University of Mississippi Medical Center, 2500 North State Street, Jackson, MS, USA, 39216-4505, E-mail: [email protected]
Effect of Turmerin on Endothelial Denudation by Air Drying
Int. J. Mol. Sci. 2002, 3, 985-991 (pdf format 250K)

Waneene C. Dorsey¹, Paul B. Tchounwou¹, Ali B. Ishaque¹, and Elaine Shen^2
1Molecular Toxicology Research Laboratory, NIH-Center for Environmental Health, School of Science and Technology, Jackson State University, 1400 Lynch Street, P.O. Box 18540, Jackson, Mississippi 39217, USA, E-mail: [email protected]
²Xenometrix Research Laboratory, Xenometrix, Inc., Boulder, Colorado 80301, USA
Transcriptional Activation of Stress Genes and Cytotoxicity in Human Liver Carcinoma (HepG₂) Cells Exposed to Pentachlo-rophenol
Int. J. Mol. Sci. 2002, 3, 992-1007 (pdf format 253K)

Yuh-Shen Wu^1*, Guor-Cheng Fang¹, Joanna Moody², Linda S. Von Tungeln², Peter P. Fu², Huey-Min Hwang³, and Hongtao Yu^4*
1Hungkuang Institute of Technology, Sha-Lu, Taichung, Taiwan.
²National Center for Toxicological Research, Jefferson, AR 72079, USA.
³Department of Biology, Jackson State University, Jackson, MS 39217, USA.
⁴Department of Chemistry, Jackson State University, Jackson, MS 39217, USA.
*Corresponding authors: Dr. Yuh-Shen Wu, e-mail: [email protected]; Dr. Hongtao Yu, tel.: 601-979-3727, fax: 601-979-3674, e-mail: [email protected]
In Vitro Metabolism of Dibenzo[a,l]pyrene, 2-Chlorodibenzo [a,l]pyrene and 10-Chlorodibenzo[a,l]pyrene - Effects of Chloro Substitution
Int. J. Mol. Sci. 2002, 3, 1008-1018 (pdf format 288K)

Jian Yan¹, Jasyl Nichols¹, Ya-Cheng Yang², Peter P. Fu¹, and Ming W. Chou¹*
¹Division of Biochemical Toxicology, National Center for Toxicological Research, Jefferson, AR 72079, USA.
²Department of Fooyin Institute of Technology, Kaoshiung, Taiwan.
*Corresponding author. Tel.: 870-543-7596, fax: 870-543-7773, e-mail: [email protected]
Detection of Riddelliine-Derived DNA Adducts in Blood of Rats Fed Riddelliine
Int. J. Mol. Sci. 2002, 3, 1019-1026 (pdf format 202K)

Special Issue on Recent Advances in Environmental Health Research: Health Disparities, Toxicology and Carcinogenesis. Part II.

Steve R. Bischoff¹, Mahfuz B.Kahn², Michael D. Powell², Ward G. Kirlin¹*
¹Departments of Pharmacology/Toxicology
²Microbiology, Biochemistry and Immunology
Morehouse School of Medicine, Atlanta GA 30310. Tel.: 404-752-1709, Fax: 404-752-1164, E-mail: [email protected]
*Author to whom correspondence should be addressed.
SELDI-TOF-MS Analysis of Transcriptional Activation Protein Binding to Response Elements Regulating Carcinogenesis Enzymes
Int. J. Mol. Sci. 2002, 3, 1027-1038 (pdf format 201K)

H. H. P. Cohly¹, M. S. Koelle², M. F. Angel¹, S. K. Das¹, and W. B. Shingleton^1
1Department of Surgery, University of Mississippi Medical Center, Jackson, Mississippi, USA, 39216-4505. E-mail: [email protected]
²Department of Microbiology, State University of New York at Buffalo, Buffalo, New York, USA, 14214-3000.
Pilot Study: A Non-Invasive Urine Test for Potential Prostate Abnormalities
Int. J. Mol. Sci. 2002, 3, 1039-1047 (pdf format 213K)

Kui Zeng¹, Huey-min Hwang¹*, Hongtao Yu^2
1Department of Biology, Jackson State University, Jackson, MS 39217, USA
²Department of Chemistry, Jackson State University, Jackson, MS 39217, USA
*Corresponding author. Fax; 601-979-2778, E-mail: [email protected]
Effect of Dissolved Humic Substances on the Photochemical Degradation Rate of 1-Aminopyrene and Atrazine
Int. J. Mol. Sci. 2002, 3, 1048-1057 (pdf format 185K)

William W. Roth^1*, Mafhuz Khan¹, Romas Geleziunas^4**, Harold G. Stringer Jr.², Jalal A. Zuberi³, Warner C. Greene⁴, Michael Powell¹, and Vincent C. Bond^1
1Department of Microbiology, Biochemistry and Immunology, Morehouse School of Medicine, 720 Westview Drive SW, Atlanta GA, 30310-1495, Tel. 404-752-1947, Fax: 404-752-1179, E-mail: [email protected] .
²Department of Medicine, Morehouse School of Medicine, Atlanta, GA.
³Depratment of Pediatrics, Morehouse School of Medicine, Atlanta, GA.
⁴Gladstone Institute of Virology and Immunology, San Francisco, CA.
*Corresponding author.
**Present address: Dupont Pharmaceuticals Company, Experimental Station E400/6220D, P.O. Box 80400, Wilmington DE 19880-0400.
Functionally-Impaired HIV-1 Nef Alleles from a Mother-Child Transmission Pair
Int. J. Mol. Sci. 2002, 3, 1058-1072 (pdf format 422K)

Hong Zhu, Ing K. Ho, Robert E. Kramer, Rodney C. Baker and Robin W. Rockhold*
Department of Pharmacology & Toxicology, University of Mississippi Medical Center, Jackson, MS, 39216, USA
*Corresponding author. E-mail: [email protected]
Methyl Parathion Masks Withdrawal from Physical Dependence on Morphine
Int. J. Mol. Sci. 2002, 3, 1073-1081 (pdf format 185K)

Paul B. Tchounwou¹, Bassem A. Ashour², Curtina Moreland-Young³, Didair A. Ragheb², Ahmed A. Romeh², El-Adarosy Goma², Sayed El-Sheikh², Frances P. Lidell³, Olurominiyi Ibitayo³, and Jean-Claude Assad^4
1Environmental Toxicology Research Laboratory, NIH-Center for Environmental Health, Jackson State University, School of Science and Technology, Jackson, Mississippi, USA. Email: [email protected]
²Department of Plant Protection, Faculty of Agriculture, University of Zagazig, Egypt.
³Department of Public Policy, School of Liberal Arts, Jackson State University, Jackson, Mississippi, USA
⁴Department of Business Administration, School of Business, Jackson State University, Jackson, Mississippi, USA.
Health Risk Assessment of Pesticide Usage in Menia El-Kamh Province of Sharkia Governorate in Egypt
Int. J. Mol. Sci. 2002, 3, 1082-1094 (pdf format 177K)

Rymond A. Mohaghegh¹*, Jeurel Singleton², and Dolores Shockley^1
1Meharry Medical College, Department of Pharmacology, 1005 D.B. Todd Blvd Nashville, TN 37208, USA
²University of Maryland Eastern Shore, Department of Natural Sciences, Princess Anne, MD 21853, USA
*Corresponding author. Tel: (615) 327 6510, Fax: (615) 327 6632, E-mail: [email protected]
The Influence of Environmental Temperatures on Neurotoxicity Induced by Methamphetamine in Male Rats
Int. J. Mol. Sci. 2002, 3, 1095-1104 (pdf format 217K)

Special Issue on Recent Advances in Environmental Health Research: Health Disparities, Toxicology and Carcinogenesis. Part III.

Oyewole Adeyemo^1*, Rong Wu¹, Scott Parker², Etty N. Benveniste³, Eric Hunter² and Isaac Adebayo^1
1Department of Pathobiology, School of Veterinary Medicine, Tuskegee University, Tuskegee, AL 36088
²Department of Microbiology and ³Department of Cell Biology, University Alabama at Birmingham, Birmingham, AL 35294
Tel.: (334) 727-8032; Fax: (334) 724-4110; E-mail: [email protected]
*Author to whom correspondence should be addressed.
Neurotoxic Activity of the HIV-1 Envelope Glycoprotein: Activation of Protein Kinase C in Rat Astrocytes
Int. J. Mol. Sci. 2002, 3, 1105-1116 (pdf format 316K)

P. B. Tchounwou¹, B. A. Wilson¹, A. A. Abdelghani², A. B. Ishaque¹, and A. K. Patlolla^1
1Molecular Toxicology Research Laboratory, NIH-Center for Environmental Health, School of Science and Technology, Jackson State University, 1400 Lynch Street, P.O. Box 18540, Jackson, Mississippi 39217, USA, Email: [email protected] .
²Department of Environmental Health Sciences, Tulane University School of Public Health and Tropical Medicine, 1440 Canal Street, New Orleans, Louisiana 70112, USA.
Differential Cytotoxicity and Gene Expression in Human Liver Carcinoma (HepG2) Cells Exposed to Arsenic Trioxide, and Monosodium Acid Methanearsonate (MSMA)
Int. J. Mol. Sci. 2002, 3, 1117-1132 (pdf format 211K)

Ana L. Balarezo¹, Veleka N. Jones², Hongtao Yu³, and Huey-Min Hwang^1,2*
1Environmental Science Program, ²Department of Biology, ³Department of Chemistry, Jackson State University, 1400 Lynch Street, Jackson, MS 39217, USA.
*Corresponding author. Fax: 601-979-2778, E-mail: [email protected]
Influence of Humic Acid on 1-Aminopyrene Ecotoxicity During Solar Photolysis Process
Int. J. Mol. Sci. 2002, 3, 1133-1144 (pdf format 198 K)

Langu Peng, Cunxiang Chen, Christian R. Gonzalez and Valeria Balogh-Nair*
Department of Chemistry, City College of CUNY, 138 Street & Convent Avenue, New York, NY10031 Tel.: 212 650 8340, Fax: 212 650-6057, E-mail: [email protected]
*Author to whom correspondence should be addressed.
Bioorganic Studies in AIDS: Synthetic Antifungals Against Pneumocystis carinii Based on the Multivalency Concept
Int. J. Mol. Sci. 2002, 3, 1145-1161 (pdf format 330 K)

Hari H. P. Cohly¹, Heath Scott¹, Kenneth Ndebele², John K. Jenkins², and Michael F. Angel^1
1Division of Plastic Surgery, Department of Surgery, University of Mississippi Medical Center, Jackson, MS, 39216-4505, E-mail: [email protected]
²Division of Rheumatology/Molecular Immunology, Department of Medicine, University of Mississippi Medical Center, Jackson, MS, 39216-4505
Differential Gene Expression of Fibroblasts: Keloid versus Normal
Int. J. Mol. Sci. 2002, 3, 1162-1176 (pdf format 325 K)

S. Punna^1*, A. K. Jones¹, and P.G. Reddy^1,2
1Center for Biomedical Research/RCMI, Carver Research Foundation; ²Dept. of Pathobiology, School of Veterinary Medicine, Nursing & Allied Health, Tuskegee University, Tuskegee, AL 36088 USA
*Author to whom correspondence should be addressed: Tel: 334-727-8270; Fax: 334-727-2069;
E-mail: [email protected]
Expression of Chemokines, MIP-1alpha and RANTES in Caprine Lentiviral Infection and Their Influence on Viral Replication
Int. J. Mol. Sci. 2002, 3, 1177-1187 (pdf format 212 K)

Conrad Pitts¹, Jian Yin¹, Donnell Bowen², Celia J. Maxwell³, and William M. Southerland^1*
1Department of Biochemistry and Molecular Biology, Howard University College of Medicine, 520 “W” Street NW, Washington, D. C. 20059
²Department of Pharmacology, Howard University College of Medicine, 520 “W” Street NW, Washington, D. C. 20059
³Department of Medicine, Howard University College of Medicine, 2014 Georgia Ave. NW, Washington, D. C. 20059
*Author to whom correspondence should be addressed.
Interaction Energy Analysis of Nonclassical Antifolates with Pneumocystis carinii Dihydrofolate Reductase
Int. J. Mol. Sci. 2002, 3, 1188-1202 (pdf format 208 K)

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