Volume 108; Issue 4

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International Journal of Quantum Chemistry
Volume 108; Issue 4

International Journal of Quantum Chemistry

Volume 108; Issue 4

1

Optimization strategy based on genetic algorithms and neural networks applied to a polymerization process

Silvia Curteanu, Florin Leon

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 203 KB

english, 2008

2

Generalized electronic diabatic approach to structural similarity in two-dimensional potential energy surfaces of various topologies

Gustavo A. Arteca, Jean Pierre Rank, O. Tapia

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 615 KB

english, 2008

3

Erratum: Vikas, B. M. Deb: Ground-state electronic energies and densities of atomic systems in strong magnetic fields through a time-dependent hydrodynamical equation

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 47 KB

english, 2008

4

Role of aromatic residues in stabilizing the secondary and tertiary structure of avian pancreatic polypeptide

Nicholas Y. Palermo, József Csontos, Richard F. Murphy, Sándor Lovas

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 186 KB

english, 2008

5

Substituent effects on O–H and S–H bond dissociation enthalpies of disubstituted phenols and thiophenols

Daniel J. V. A. dos Santos, Ana S. Newton, Raul Bernardino, Rita C. Guedes

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 215 KB

english, 2008

6

Mathematical formulas describing the sequences of the periodic table

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 367 KB

english, 2008

7

Quantum adiabatic switching route to the impurity modulated states of 2-D quantum dots with different switching functions

Ram Kuntal Hazra, Manas Ghosh, S. P. Bhattacharyya

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 490 KB

english, 2008

8

Significance of charge-dipolar moiety interaction: Computational study of cyanospherands

Shabaan A. K. Elroby, Kyu Hwan Lee, Seung Joo Cho

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 376 KB

english, 2008

9

Ab initio interpretation of Hund's rule for the methylene molecule: Variational optimization of its molecular geometries and energy component analysis

Youhei Maruyama, Kenta Hongo, Masanori Tachikawa, Yoshiyuki Kawazoe, Hiroshi Yasuhara

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 304 KB

english, 2008

10

Charge transfer stabilization of an excess electron on a molecular surface

Abraham F. Jalbout, Aned de Leon

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 138 KB

english, 2008

11

Tayloring standard TDDFT approaches for computing UV/Vis transitions in thiocarbonyl chromophores

Julien Preat, Denis Jacquemin, Eric A. Perpète

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 238 KB

english, 2008

12

Partitioning of atomization energy

Sergei F. Vyboishchikov

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 229 KB

english, 2008

13

Mercury telluride crystals encapsulated within single walled carbon nanotubes: A density functional study

Navaratnarajah Kuganathan, Jennifer C. Green

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 611 KB

english, 2008

14

Theory of chemical bonds in metalloenzymes. VII. Hybrid-density functional theory studies on the electronic structures of P450

Mitsuo Shoji, Hiroshi Isobe, Toru Saito, Hirotaka Yabushita, Kenichi Koizumi, Yasutaka Kitagawa, Shusuke Yamanaka, Takashi Kawakami, Mitsutaka Okumura, Masayuki Hagiwara, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 772 KB

english, 2008

15

Involvement of excited triplet state in the photodissociation of cyclobutane

Yibo Lei, Bingbing Suo, Anyang Li, Yusheng Dou, Yubin Wang, Zhenyi Wen

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 680 KB

english, 2008

16

A relationship between atomic correlation energy and Tsallis entropy

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 137 KB

english, 2008

17

Novel silicon nanorings: Persilacyclacenes at DFT

M. Z. Kassaee, H. Arefrad, M. Ghambarian

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 1.35 MB

english, 2008

18

Matrix-covariant representation of high-order configuration interaction and coupled cluster theories

Anatoliy V. Luzanov

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 245 KB

english, 2008

19

Spontaneous radiative decay rates in Ga-like ions

E. Charro, Z. Curiel, I. Martín

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 226 KB

english, 2008

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