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International Journal of Molecular Sciences, Volume 3, Issue 2

2002 February - 4 articles

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Article

12 Citations

7,426 Views

13 Pages

Three-Dimensional Common-Feature Hypotheses for Octopamine Agonist 1-Arylimidazolidine-2-Thiones

Akinori Hirashima,
Masako Morimoto,
Hiroto Ohta,
Eiichi Kuwano,
Eiji Taniguchi and
Morifusa Eto

Int. J. Mol. Sci.2002, 3(2), 56-68;https://doi.org/10.3390/i3020056

28 February 2002

Three-dimensional pharmacophore hypotheses were built from a set of 10 octopamine (OA) agonist 1-arylimidazole-2(3H)-thiones (AIHTs) and 1-arylimidazolidine-2-thiones (AITs). Among the ten common-featured models generated by program Catalyst/HipHop,...

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Article

7 Citations

9,537 Views

7 Pages

Dynamical Effects in the Optical Response of Carbon Chains

T. Berkus,
P.-G. Reinhard and
E. Suraud

Int. J. Mol. Sci.2002, 3(2), 69-75;https://doi.org/10.3390/i3020069

28 February 2002

We discuss the optical response of small carbon chains from the linear to the non linear domain in the framework of Time Dependent Local Density Approximation. We show that even for moderate ionizations, corresponding to a moderately intense excitati...

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Article

11,228 Views

11 Pages

Conservation Equations for Chemical Elements in Fluids with Chemical Reactions

E. Piña and
S.M.T. De la Selva

Int. J. Mol. Sci.2002, 3(2), 76-86;https://doi.org/10.3390/i3020076

28 February 2002

It is well known that when chemical reactions occur, the masses of the participating molecules are not conserved, whereas the masses of the nuclei of the chemical elements constituting these same molecules, are conserved. Within the context of non-eq...

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Article

207 Citations

34,183 Views

27 Pages

Theoretical Calculation of Absolute Radii of Atoms and Ions. Part 1. The Atomic Radii

Dulal C. Ghosh and
Raka Biswas

Int. J. Mol. Sci.2002, 3(2), 87-113;https://doi.org/10.3390/i3020087

28 February 2002

A set of theoretical atomic radii corresponding to the principal maximum in the radial distribution function, 4πr²R² for the outermost orbital has been calculated for the ground state of 103 elements of the periodic table using Slater orbitals. The s...

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