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Volume 1, 2000
Issue 1 (March
2000) pages 1-16
Jerzy Leszczynski
Department Of Chemistry, Jackson State University,
1400 J. R. Lynch Street, Jackson , MS 39217, USA.
Tel. (601)973-3482, E-mail: jerzy@tiger.jsums.edu,
http://tiger.jsums.edu/~cctcc/leszczynski.htm
Editorial: Message from the Editor-in-Chief
Int. J. Mol. Sci. 2000, 1,
1-2 (html,
 5K)
Publisher's
Notice: Why One More New Journal?
Int. J. Mol. Sci. 2000, 1,
3 (html,
4K)
Paul W. May
School of Chemistry, University of Bristol, Bristol
BS8 1TS, U.K. tel: +44 (0)117 928-9927, fax: +44
(0)117 925-1295 email: paul.may@bris.ac.uk http://www.bris.ac.uk/Depts/Chemistry/staff/pwm.htm
Editorial: A
Forum for 21st Century Molecular Sciences
Int. J. Mol. Sci. 2000, 1,
4-5 (html,
6K)
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, http://www.mdpi.org/lin/
Commentary: What Is a Molecule?
Int. J. Mol. Sci. 2000, 1,
6-7 (html, 8K)
Alan Hinchliffe1 and Humberto J.
Soscun Machado2
1 Department of Chemistry, UMIST, Sackville
Street, Manchester M60 1QD, UK
2 Departamento de Quemica, Fac. Exp.
de Ciencias, La Universidad del Zulia, Grano de
Oro Modulo No. 2, Maracaibo, Venezuela. Tel.:
(+44 (0) 161 200 4554, Fax: +44 (0) 161 228 7040,
E-mail: Alan.Hinchliffe@UMIST.ac.uk. URL: http://www.ch.umist.ac.uk/hinchlif.htm
Density Functional Studies of
Molecular Polarizabilities. 7. Anthracene and
Phenanthrene
Int. J. Mol. Sci. 2000, 1,
8-16 ( 38K)
Issue
2 (June 2000) pages 17-27
Oleg V. Shishkin1,2, Leonid
Gorb2 and Jerzy Leszczynski2*
1Department of Alkali Halide Crystals,
Institute for Single Crystals, National Academy
of Sciences of Ukraine, 60 Lenina Avenue., Kharkiv
310001, Ukraine
2Computational Center for Molecular Structure
and Interactions, Department of Chemistry, Jackson
State University, P.O. Box 17910, 1325 Lynch Street,
Jackson, MS 39217, USA
E-mail: jerzy@tiger.jsums.edu
Modeling of the Hydration Shell
of Uracil and Thymine
Int. J. Mol. Sci. 2000, 1,
17-27 ( 145K, Supporting date:
The full color 3D structures for Figure 1, i1020017-1.pdb; for Figure
2, i1020017-2.pdb)
Issue
3 (September 2000) pages 28-62
C. de Graaf*, I. de P. R. Moreira and
F. Illas
Dept. de Química Física i Centre Especial
de Recerca en Química Teórica, Universitat
de Barcelona, C/ Martí i Franquès 1,
08028 Barcelona, Spain
Tel.: +34-934029021, Fax: +34-934021231, E-mail:
c.degraaf@qf.ub.es, f.illas@qf.ub.es
Magnitude of the First and Second
Neighbour Magnetic Interactions in the Spin Chain
Compound Li2CuO2
Int. J. Mol. Sci. 2000, 1,
28-38 ( 369K)
Alan Hinchliffe1* and Humberto
J. Soscun Machado2
1Department of 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,
URL: http://www.ch.umist.ac.uk/hinchlif.htm
2Departamento de Química, Fac.
Exp. de Ciencias, La Universidad del Zulia, Grano
de Oro, Módulo No. 2, Maracaibo, Venezuela
Density
Functional Studies of Molecular Polarizabilities.
10. Fulvenes and Fulvalenes
Int. J. Mol. Sci. 2000, 1,
39-48 ( 50K)
Martin Grayson and Paul Chittenden
Department of Chemistry, The University, Sheffield
S3 7HF, UK
Tel.: +44 114 222 9527, E-mail: M.Grayson@sheffield.ac.uk,
URL: http://www.shef.ac.uk/misc/personal/ch1mg/
The Magnetic Shielding Polarizabilities
of Some Tetrahedral Molecules
Int. J. Mol. Sci. 2000, 1,
49-60 ( 134K)
Shu-Kun Lin
Books Received: Quantum Systems in Chemistry
and Physics. Volume 1: Basic Problems and Model
Systems,Volume 2: Advanced Problems and Complex
Systems, Granada, Spain (1997). Edited by
Alfonso Hernández-Laguna (Estación Experimental
del Zaidein, C.S.I.C., Granada, Spain), Jean Maruani
(CNRS, Paris, France), Roy McWeeny (Università
di Pisa, Italy) and Stephen Wilson (Rutherford
Appleton Laboratory, Oxfordshire, UK). Kluwer
(http://www.wkap.nl): Dordrecht. March 2000, 432
pp. NLG 345.00 / USD 182.00 / GBP 114.00. Hardbound
Vol. 1, ISBN 0-7923-5969-0. 416 pp. NLG 335.00
/ USD 178.00 / GBP 110.00. Hardbound Set of 2
volumes, ISBN 0-7923-5971-2
Int. J. Mol. Sci. 2000, 1,
61-62 (html
form, 4K)
Issue
4 (December 2000) pages 63-97
P.B. Tchounwou1, B. Wilson1,
A. Ishaque1, and R. Ransome1,
Ming-Ju Huang, and Jerzy Leszczynski2
1 Department of Chemistry, UMIST, Sackville Street,
Manchester M60 1QD, UK Environmental Toxicology
Research Laboratory, NIH-Center for Environmental
Health School of Science and Technology, Jackson
State University, P. O. Box 18540, Jackson, Mississippi
39217, USA. jerzy@tiger.jsums.edu, http://tiger.jsums.edu/~cctcc/leszczynski.htm
2 The Computational Center for Molecular Structure
and Interactions Department of Chemistry, Jackson
State University P. O. Box 17910, Jackson, Mississippi
39217, USA.
Toxicity Assessment of Atrazine
and Related Triazine Compounds in the Microtox
Assay, and Computational Modeling for their Structure-Activity
Relationship*
Int. J. Mol. Sci. 2000, 1,
63-74 ( 81K)
* The name of the first author in the original pdf file
was corrected on 20 February 2001
D. M. Schneider1, M. C. Caputo1,
M. B. Ferraro1* and J. C. Facelli 2**
1 Departamento de Física, Facultad de Ciencias
Exactas y Naturales, Universidad de Buenos Aires,
Ci-udad Universitaria, Pab. I, (1428) Buenos Aires,
Argentina.
2 Center for High Performance Computing, University
of Utah, Salt Lake City, UT 84112, US.
*M. B. Ferraro: marta@df.uba.ar
**J. C. Facelli: facelli@chpc.utah.edu
Modeling NMR Chemical Shifts:
Crystal Potential Derived Point Charge (CPPCh)
Model to Calculate Solid State Effects on 31P
Chemical Shifts Tensors
Int. J. Mol. Sci. 2000, 1,
75-83 ( 48K)
Ned H. Martin* and Justin D. Brown
*Department of Chemistry, University of North
Carolina at Wilmington, Wilmington, NC 28403-3297
USA, Phone (910) 962-3453, Fax (910) 962-3013
*Author to whom correspondence should be addressed.
E-mail: martinn@uncwil.edu
Website: www.uncwil.edu/chem/nhm.htm
A New Graphical Model for Proton
NMR (De)shielding over a Carbon-Carbon Double
Bond to Replace the Shielding Cone Model
Int. J. Mol. Sci. 2000, 1,
84-91 ( 239K)
P.-G. Reinhard1 and E. Suraud2
1 Institut für theoretische Physik, Universität
Erlangen, Staudtstrasse 7, D-91058 Erlangen, Germany
2 Laboratoire de Physique Quantique,Université
P. Sabatier,118 Route de Narbonne, 31062 Toulouse,
cedex, France. E-mail: suraud@irsamc2.ups-tlse.fr
Collisional versus Laser Driven
Ionization in Metal Clusters
Int. J. Mol. Sci. 2000, 1,
92-97 ( 239K)
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