Volume 14, Issue 5

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October 2003

Second Southern School on Computational Chemistry

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12 articles in this issue

Preface: Computational Chemistry
Jerzy Leszczynski
Preface Pages: 429 - 429
Density Functional Tight-Binding Studies of Carbon Nanotube Structures
Zenaida Peralta-Inga
Sylke Boyd
Peter Politzer
OriginalPaper Pages: 431 - 443
Driven Chain Macromolecule in a Heterogeneous Membrane-Like Medium
R. B. Pandey
Ray Seyfarth
OriginalPaper Pages: 445 - 449
Model Calculations of Radiation-Induced Damage in Thymine Derivatives
David Close
Gareth Forde
Jerzy Leszczynski
OriginalPaper Pages: 451 - 454
Slow Li + He Collisions: A Molecular State Treatment
Bidhan C. Saha
OriginalPaper Pages: 455 - 465
Molecular Modeling of Steroid–Nucleoside Conjugates: A Preliminary Structural Study
Jesse Edwards
Genzo Tanaka
Zhengqing You
OriginalPaper Pages: 467 - 478
Study of the Influence of the Nature and Position of the Halogen Atom in the N-Halogenophenyl-2,5-dimethylpyrrole Upon the Vibrational (Hyper)polarizability: Theoretical Study
Amar Saal
Ourida Ouamerali
OriginalPaper Pages: 479 - 485
Computational Study of Endohedral IrSi₉ ⁺ Isomers
F. Hagelberg
C. Xiao
OriginalPaper Pages: 487 - 496
A Computational Study of Chair–Twist Energy Differences and the Chair–Chair Conformational Interconversion in Tetrahydro-2H-thiopyran (Thiacyclohexane, Thiane)
Fillmore Freeman
Elika Derek
OriginalPaper Pages: 497 - 510
A DFT and MP2 Study on the Molecular Structure and Vibrational Spectra of Halogenosubstituted Phosphoryl and Thiophosphoryl Compounds
Yinghong Sheng
Ramaiyer Venkatraman
Jerzy Leszczynski
OriginalPaper Pages: 511 - 525
Quantum Mechanical Study of the Syn and Anti Conformations of Solvated Cyclic GMP
E. A. Salter
A. Wierzbicki
W. J. Thompson
OriginalPaper Pages: 527 - 533
Book Reviews
Magdolna Hargittai
BookReview Pages: 535 - 536

Volume 14, Issue 5

Preface: Computational Chemistry

Density Functional Tight-Binding Studies of Carbon Nanotube Structures

Driven Chain Macromolecule in a Heterogeneous Membrane-Like Medium

Model Calculations of Radiation-Induced Damage in Thymine Derivatives

Slow Li + He Collisions: A Molecular State Treatment

Molecular Modeling of Steroid–Nucleoside Conjugates: A Preliminary Structural Study

Study of the Influence of the Nature and Position of the Halogen Atom in the N-Halogenophenyl-2,5-dimethylpyrrole Upon the Vibrational (Hyper)polarizability: Theoretical Study

Computational Study of Endohedral IrSi₉ ⁺ Isomers

A Computational Study of Chair–Twist Energy Differences and the Chair–Chair Conformational Interconversion in Tetrahydro-2H-thiopyran (Thiacyclohexane, Thiane)

A DFT and MP2 Study on the Molecular Structure and Vibrational Spectra of Halogenosubstituted Phosphoryl and Thiophosphoryl Compounds

Quantum Mechanical Study of the Syn and Anti Conformations of Solvated Cyclic GMP

Book Reviews

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