Volume 108; Issue 9

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International Journal of Quantum Chemistry
Volume 108; Issue 9

International Journal of Quantum Chemistry

Volume 108; Issue 9

1

The effect of substitution on the intramolecular hydrogen bonding in 3-hydroxy-propenethial

H. Raissi, A. F. Jalbout, M. A. Nasseria, M. Yoosefian, H. Ghiassi, A. J. Hameed

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 134 KB

english, 2008

2

The influence of formamide (model of protein unit) on the intramolecular proton transfer in the DNA simple base guanine: A density functional theory study

An-Guo Zhang, Hui Zhang, Zheng-Yu Zhou, Zhao-Kun Jia, Rui-Yan Hou

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 426 KB

english, 2008

3

Erratum: Tuning of electron transport through molecular bridge systems: A study of shot noise

Santanu K. Maiti

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 52 KB

english, 2008

4

Mechanisms and kinetics for preparing carbohydrazide by reacting dimethyl carbonate with hydrazine: A theoretical study

Jianguo Zhang, Lina Feng, Shaowen Zhang, Hong Zheng, Tonglai Zhang, Li Yang, Huihui Zheng

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 408 KB

english, 2008

5

Quantum-based models of charge-dependent potential energy surfaces: Three-state models

Steven M. Valone, Jiabo Li, Saryu Jindal

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 361 KB

english, 2008

6

Three-center Coulomb repulsion integrals with Slater functions

J. Fernández Rico, R. López, I. Ema, G. Ramírez

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 141 KB

english, 2008

7

Unnatural parity states of helium with screened Coulomb potentials

Sabyasachi Kar, Y. K. Ho

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 282 KB

english, 2008

8

Effects of substituents on molecular devices

Roberto M. Tovar, Kyle P. Johnson, Keith Ashline, Jorge M. Seminario

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 608 KB

english, 2008

9

Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): The variational procedure and the zero-flux conditions

Payam Nasertayoob, Shant Shahbazian

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 113 KB

english, 2008

10

Representation of Kohn–Sham free atom eigenfunctions by Slater-type orbitals

Zbigniew Romanowski, Abraham F. Jalbout

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 158 KB

english, 2008

11

Many-electron atom confinement by a penetrable spherical box

C. Díaz-García, S. A. Cruz

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 558 KB

english, 2008

12

Test and modification of the van der Waals' radii employed in the default PCM model

Wei-Hua Mu, Gregory Adam Chasse, De-Cai Fang

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 735 KB

english, 2008

13

Long-range analysis of density fitting in extended systems

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 157 KB

english, 2008

14

A combined experimental, theoretical, and Van't Hoff model study for identity methyl, proton, hydrogen atom, and hydride exchange reactions. Correlation with three-center four-, three-, and two-electron systems

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 192 KB

english, 2008

15

The confirmation of accurate combination of functional and basis set for transition-metal dimers: Fe2, Co2, Ni2, Ru2, Rh2, Pd2, Os2, Ir2, and Pt2

Jiguang Du, Xiyuan Sun, Hongyan Wang

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 140 KB

english, 2008

16

MP2, DFT-D, and PCM study of the HMB–TCNE complex: Thermodynamics, electric properties, and solvent effects

Ondrej Kysel, Šimon Budzák, Miroslav Medveď, Pavel Mach

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 233 KB

english, 2008

17

Interaction of CO and NO with the spinel CuCr2O4 (100) surface: A DFT study

Xiang-Lan Xu, Wen-Kai Chen, Zhan-Hong Chen, Jun-Qian Li, Yi Li

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 366 KB

english, 2008

18

Some geometric properties of quantum phases and calculation of phase formulas

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 106 KB

english, 2008

19

On the electronic structures and spectroscopic properties of polyyne and its derivatives

Shujuan Yao, Chenggang Zhou, Jinping Wu, Jiaye Li, Bo Han, Hansong Cheng

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 316 KB

english, 2008

20

A group of 3D graphical representation of DNA sequences based on dual nucleotides

Zhi Cao, Bo Liao, Renfa Li

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 127 KB

english, 2008