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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: [email protected], http://tiger.jsums.edu/~cctcc/leszczynski.htm
Editorial: Message from the Editor-in-Chief
Int. J. Mol. Sci. 2000, 1, 1-2 (html, pdf format 5K)

Publisher's Notice: Why One More New Journal?
Int. J. Mol. Sci. 2000, 1, 3 (html, pdf format 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: [email protected] 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, pdf format 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: [email protected], http://www.mdpi.org/lin/
Commentary: What Is a Molecule?
Int. J. Mol. Sci. 2000, 1, 6-7 (html, pdf format 8K)

Alan Hinchliffe¹ and Humberto J. Soscun Machado^2
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: [email protected]. 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 (pdf format 38K)

Oleg V. Shishkin^1,2, 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: [email protected]
Modeling of the Hydration Shell of Uracil and Thymine
Int. J. Mol. Sci. 2000, 1, 17-27 (pdf format 145K, Supporting date: The full color 3D structures for Figure 1, i1020017-1.pdb; for Figure 2, i1020017-2.pdb)

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: [email protected], [email protected]
Magnitude of the First and Second Neighbour Magnetic Interactions in the Spin Chain Compound Li₂CuO₂
Int. J. Mol. Sci. 2000, 1, 28-38 (pdf format 369K)

Alan Hinchliffe¹* and Humberto J. Soscun Machado^2
1Department of Chemistry, UMIST, Sackville Street, Manchester M60 1QD, UK
Tel.: (+44 (0) 161 200 4554, Fax: +44 (0) 161 228 7040, E-mail: [email protected],
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 (pdf format 50K)

Martin Grayson and Paul Chittenden
Department of Chemistry, The University, Sheffield S3 7HF, UK
Tel.: +44 114 222 9527, E-mail: [email protected],
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 (pdf format 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, pdf format 4K)

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. [email protected], 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 (pdf format 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: [email protected]
**J. C. Facelli: [email protected]
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 (pdf format 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: [email protected]
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 (pdf format 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: [email protected]
Collisional versus Laser Driven Ionization in Metal Clusters
Int. J. Mol. Sci. 2000, 1, 92-97 (pdf format 239K)

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© 2001 by Molecular Diversity Preservation International MDPI), Basel, Switzerland