Issue 1 (January 2002) pages 1-55

Ana Proykova
Deptartment of Atomic Physics, University of Sofia, 5 James Bourchier Blv., Sofia-1126, Bulgaria. Tel.+359-(0)2-6256 828, email: anap@phys.uni-sofia.bg, 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 ( 10 K)

Biography: R. Stephen Berry
Int. J. Mol. Sci. 2002, 3, 2-3 ( 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: kais@power1.chem.purdue.edu
Real-space renormalization group study of the Hubbard model on a non-bipartite lattice
Int. J. Mol. Sci. 2002, 3, 4-16 ( 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: alves@quark.ffclrp.usp.br
² Department of Physics, Michigan Technological University, Houghton, MI 49931-1291, USA
E-mail: hansmann@mtu.edu , ypeng@mtu.edu
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 ( 160 K)

Jagtar S. Hunjan and R. Ramaswamy
School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110 067, INDIA
E-mail: rama@vsnl.com
Global Optimization by Adiabatic Switching
Int. J. Mol. Sci. 2002, 3, 30-37 ( 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: yuwang@xtal.ch.ntu.edu.tw and feng64@yahoo.com
From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation
Int. J. Mol. Sci. 2002, 3, 38-55 ( 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: ahirasim@agr.kyushu-u.ac.jp
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 ( 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: suraud@irsamc.ups-tlse.fr
Dynamical Effects in the Optical Response of Carbon Chains
Int. J. Mol. Sci. 2002, 3, 69-75 ( 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: tere@xanum.uam.mx
Conservation Equations for Chemical Elements in Fluids with Chemical Reactions
Int. J. Mol. Sci.2002, 3, 76-86 ( 109 K)

Dulal C. Ghosh* and Raka Biswas
Department of Chemistry, University of Kalyani, Kalyani¨C741-235, India.E-mail: dulal@klyuniv.ernet.in
Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii
Int. J. Mol. Sci. 2002, 3, 87-113 ( 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 ( 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: francois.fremont@ismra.fr
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 ( 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: cdlin@phys.ksu.edu
Alignment-Dependent Atomic Model for Electron Transfer in Ion-Molecule Collisions
Int. J. Mol. Sci. 2002, 3, 132-141 ( 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: Ismanuel.Rabadan@uam.es
Anisotropy effects in H⁺ + H₂ collisions
Int. J. Mol. Sci. 2002, 3, 142-161 ( 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: rw.mccullough@qub.ac.uk
Studies of Electron Capture by Multiply Charged Ions from Molecules using Translational Energy Spectroscopy
Int. J. Mol. Sci. 2002, 3, 162-175 ( 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. bacchus@lasim.univ-lyon1.fr
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 ( 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: belyaev@ceres.amp.uni-hannover.de
Charge Exchange in Low-Energy H, D + C⁴⁺ Collisions with Full Account of Electron Translation
Int. J. Mol. Sci. 2002, 3, 190-208 ( 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 winter@iap.tuwien.ac.at
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 ( 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: dlc@liv.ac.uk, art@liv.ac.uk
² Department of Physics and Astronomy and Center for Simulational Physics, The University of Georgia, Athens, GA, 30602-2451, USA. E-mail: stancil@physast.uga.edu, wangjg@physast.uga.edu
³ Department of Physics, University of Nevada, Las Vegas, NV 89154-4002, USA. E-mail: bernard@physics.unlv.edu
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 ( 101K)

Book Received: http://www.ijms.org/papers/i3030230.pdf
Int. J. Mol. Sci. 2002, 3, 230-231 ( 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: lin@mdpi.org, URL: http://www.mdpi.org/lin/
Book Review: http://www.ijms.org/htm/i3030232.htm
Int. J. Mol. Sci. 2002, 3, 232-233 ( 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: c-abhijit@aist.go.jp , 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 ( 25K)

Roman F. Nalewajski
Faculty of Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Cracow, Poland
Email: nalewajs@chemia.uj.edu.pl
Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity
Int. J. Mol. Sci. 2002, 3, 237-259 ( 283K)

Swapan K. Ghosh
Theoretical Chemistry Section, Chemistry Group, RC & CD Division, Bhabha Atomic
Research Centre, Mumbai 400 085, India
E-mail: skghosh@magnum.barc.ernet.in
Density Functional Theory and Materials Modeling at Atomistic Length Scales
Int. J. Mol. Sci. 2002, 3, 260-275 ( 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: pgeerlin@vub.ac.be
Chemical Reactivity as Described by Quantum Chemical Methods
Int. J. Mol. Sci. 2002, 3, 276-309 ( 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: asit-chandra@aist.go.jp
² Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium. Fax: 32-16-327992, e-mail: minh.nguyen@chem.kuleuven.ac.be
Use of Local Softness for the Interpretation of Reaction Mechanisms
Int. J. Mol. Sci. 2002, 3, 310-323 ( 119K)

K. R. S. Chandrakumar and Sourav Pal
Theoretical Chemistry Group, Physical Chemistry Division, National Chemical Laboratory, Pune - 411 008,  India. E-mail: pal@ems.ncl.res.in
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 ( 78K)

P. K. Chattaraj^* and B. Maiti
Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302, India
E-mail: pkc@chem.iitkgp.ernet.in
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 ( 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: Cremer@theoc.gu.se
Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals?
Int. J. Mol. Sci. 2002 , 3, 360-394 ( 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: mauro.boero@aist.go.jp
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 ( 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: asit-chandra@aist.go.jp Fax: 81-298-614487
² National Institute of Advanced Industrial Science and Technology (AIST), AIST Tsukuba Central 5, Tsukuba 305-8565, Japan. Email: t-uchimaru@aist.go.jp 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 ( 83K)

Niranjan Govind^*, Jan Andzelm, Kurt Reindel, George Fitzgerald
Accelrys Inc., 9685 Scranton Road, San Diego, California 92121, USA. Email: nxg@accelrys.com
Zeolite-Catalyzed Hydrocarbon Formation from Methanol: Density Functional Simulations
Int. J. Mol. Sci. 2002, 3, 423-434 ( 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: broclawi@chemia.uj.edu.pl
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 ( 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: pal@ems.ncl.res.in
Editorial: Special Issue on Recent Advances in Coupled Cluster Theory
Int. J. Mol. Sci. 2002, 3, 445-446 ( 15K)

M. Durga Prasad
School of Chemistry, University of Hyderabad, Hyderabad - 500 046, India.
E-mail: mdpsc@uohyd.ernet.in
Time Dependent Coupled Cluster Approach to Resonance Raman Excitation Profiles from General Anharmonic Surfaces
Int. J. Mol. Sci. 2002, 3, 447-458 ( 66K)

Seiichiro Ten-no¹, Osamu Hino^2
1 Graduate School of Human Informatics, Nagoya University, Chikusa-ku Nagoya 464-8601 Japan
E-mail: tenno@info.human.nagoya-u.ac.jp
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 ( 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: piecuch@cem.msu.edu
Method of Moments of Coupled-Cluster Equations: Externally Corrected Approaches Employing Configuration Interaction Wave Functions
Int. J. Mol. Sci. 2002, 3, 475-497 ( 153K)

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

Jozef Noga¹, Agnes Szabados²and Peter R. Surjan^3
1 Institute of Inorganic Chemistry, Slovak Academy of Sciences, SK-84236 Bratislava, Slovakia,E-mail: noga@savba.sk
² Structural Chemistry Research Group, Hungarian Academy of Sciences, E¨otv¨os University,
POB 32, H-1518 Budapest, Hungary, E-mail: szabados@chem.elte.hu
³ Department of Theoretical Chemistry, E¨otv¨os University, POB 32, H-1518 Budapest 112,
Hungary, E-mail: surjan@chem.elte.hu
On the Use of Connected Moments Expansion with Coupled Cluster Reference
Int. J. Mol. Sci. 2002, 3, 508-521 ( 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: ludwik@u.arizona.edu; 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 ( 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: pcdm@mahendra.iacs.res.in
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 ( 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: hubac@fmph.uniba.sk
² Insitute of Physics, Silesian University, 74601 Opava, Czech Republic. E-mail: sw3@columbus.rl.ac.uk
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 ( 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: bartlett@qtp.ufl.edu
To Multireference or not to Multireference: That is the Question?
Int. J. Mol. Sci. 2002, 3, 579-603 ( 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: Cremer@theoc.gu.se
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 ( 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: ishavitt@uiuc.edu .
Multi-state Multireference Rayleigh-Schrödinger Perturbation Theory for Mixed Electronic States: Second and Third Order
Int. J. Mol. Sci. 2002, 3, 639-655 ( 135K)

Marcel Nooijen
Department of Chemistry, Princeton University, Princeton NJ 08544.
E-mail: Nooijen@princeton.edu
State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
Int. J. Mol. Sci. 2002, 3, 656-675 ( 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: piecuch@cem.msu.edu
The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances
Int. J. Mol. Sci. 2002, 3, 676-709 ( 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: pal@ems.ncl.res.in
Higher Energy Derivatives in Hilbert Space Multi-Reference Coupled Cluster Theory : A Constrained Variational Approach
Int. J. Mol. Sci. 2002, 3, 710-732 ( 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: pcdm@mahendra.iacs.res.in
State-specific Multi-reference Perturbation Theories with Relaxed Coefficients: Molecular Applications
Int. J. Mol. Sci. 2002, 3, 733-754 ( 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: dlnufmg@dedalus.lcc.ufmg.br .
*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 ( 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: dqueep0@clust.uib.es
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 ( 103K)

R. Kanakaraju and P. Kolandaivel^*
Department of Physics, Bharathiar University, Coimbatore -  641 046, India. E-mail: ponkvel@hotmail.com
*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 ( 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: amineharrane@yahoo.fr
A Protons Exchanged Montmorillonite Clay as an Efficient Catalyst for the Reaction of Isobutylene Polymerization
Int. J. Mol. Sci. 2002, 3, 790-800 ( 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: jerzy@ccmsi.us
Reduction of Nitroaromatic Compounds on the Surface of Metallic Iron: Quantum Chemical Study
Int. J. Mol. Sci. 2002, 3, 801-813 ( 413K)

Helena Dodziuk
Institute of Physical Chemistry, Polish Academy of Sciences, 01-224 Warsaw, Kasprzaka 44/52, Poland. E-mail: dodziuk@ichf.edu.pl , 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 ( 60K)

Alexei N. Pankratov^* and Oxana I. Zhelezko
Department of Chemistry, N. G. Chernyshevskii Saratov State University, 83 Astrakhanskaya Street, Saratov 410012, Russia
Tel.: +7(8452)516960, Fax: +7(8452)271491, E-mail: PankratovAN@info.sgu.ru . 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 ( 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: marta@df.uba.ar. 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 ( 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., KarenL.Anderson@atk.com; JCF at: 155 S 1452 E Rm 405, Salt Lake City, UT 84112-0190, U.S.A., facelli@chpc.utah.edu.
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 ( 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: e.a.moore@open.ac.uk
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 ( 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: tmalam@sandia.gov, 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 ( 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: iando@o.cc.titech.ac.jp ; 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 ( 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: rhromero@exa.unne.edu.ar; gaa@rec.unne.edu.ar
Self-energy Effects on Nuclear Magnetic Resonance Parameters within Quantum Electrodynamics Perturbation Theory
Int. J. Mol. Sci. 2002, 3, 914-930 ( 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: paul.b.tchounwou@jsums.edu
Editorial: Special Issue on Recent Advances in Environmental Health Research: Health Disparities, Toxicology and Carcinogenesis
Int. J. Mol. Sci.2002, 3, 931-933 ( 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 ( 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: yu@jsums.edu
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 ( 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: pfu@nctr.fda.gov
Genotoxic Pyrrolizidine Alkaloids -- Mechanisms Leading to DNA Adduct Formation and Tumorigenicity
Int. J. Mol. Sci. 2002, 3, 948-964 ( 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: paul.b.tchounwou@jsums.edu
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 ( 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: hcohly@surgery.umsmed.edu
Effect of Turmerin on Endothelial Denudation by Air Drying
Int. J. Mol. Sci. 2002, 3, 985-991 ( 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: paul.b.tchounwou@jsums.edu
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 ( 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: ycwu@sunrise.hkc.edu.tw; Dr. Hongtao Yu, tel.: 601-979-3727, fax: 601-979-3674, e-mail: yu@ccaix.jsums.edu
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 ( 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: jchen@nctr.fda.gov
Detection of Riddelliine-Derived DNA Adducts in Blood of Rats Fed Riddelliine
Int. J. Mol. Sci. 2002, 3, 1019-1026 ( 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: kirlin@msm.edu
*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 ( 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: hcohly@surgery.umsmed.edu
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 ( 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: hwang@ccaix.jsums.edu
Effect of Dissolved Humic Substances on the Photochemical Degradation Rate of 1-Aminopyrene and Atrazine
Int. J. Mol. Sci. 2002, 3, 1048-1057 ( 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: rothb@msm.edu .
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 ( 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: rrockhold@pharmacology.umsmed.edu
Methyl Parathion Masks Withdrawal from Physical Dependence on Morphine
Int. J. Mol. Sci. 2002, 3, 1073-1081 ( 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: paul.b.tchounwou@jsums.edu
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 ( 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: rmohaghegh@mmc.edu
The Influence of Environmental Temperatures on Neurotoxicity Induced by Methamphetamine in Male Rats
Int. J. Mol. Sci. 2002, 3, 1095-1104 ( 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: adeyemo@tusk.edu
*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 ( 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: paul.b.tchounwou@jsums.edu .
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 ( 211K)

Ana L. Balarezo¹, Veleka N. Jones², Hongtao Yu³, and Huey-Min Hwang^1,2*
1Environmental Science Program, ²Department of Biology, ³Department of Chemistry,