Volume 106; Issue 5

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International Journal of Quantum Chemistry
Volume 106; Issue 5

International Journal of Quantum Chemistry

Volume 106; Issue 5

1

B3LYP study of the dipole moment and the static dipole (hyper)polarizabilities of para-nitroaniline in gas phase

Humberto Soscún, Olga Castellano, Yaneth Bermúdez, Carlos Toro, Nestor Cubillán, Alan Hinchliffe, Xuan Nguyen Phu

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 113 KB

english, 2006

2

N-band Hubbard models. III. Boson–fermion and interaction–boson models for high-Tc superconductivity

K. Yamaguchi, M. Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami, S. Yamada, D. Yamaki, Y. Kitagawa, R. Takeda, H. Nitta

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 285 KB

english, 2006

3

Dispersion treatment for NDDO-based semiempirical MO techniques

Bodo Martin, Timothy Clark

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 182 KB

english, 2006

4

A new approach for the two-electron cumulant in natural orbital functional theory

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 135 KB

english, 2006

5

Analyzing the contribution of individual resonance poles of the S-matrix to two-channel scattering

S. A. Rakityansky, N. Elander

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 312 KB

english, 2006

6

Fe(CO)4 flexible as a two-level system avoided conical intersection

E. S. Apostolova

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 236 KB

english, 2006

7

Nonperturbative solutions for one-dimensional Schrödinger equation with position-dependent mass

Mohammad Solimannejad, Seyed Kamran Moayedi, Majid Tavakoli

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 223 KB

english, 2006

8

Proton affinity of five-membered heterocyclic amines: Assessment of computational procedures

J. Srinivasa Rao, G. Narahari Sastry

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 150 KB

english, 2006

9

Use of vibrational spectroscopy to study protein and DNA structure, hydration, and binding of biomolecules: A combined theoretical and experimental approach

K. J. Jalkanen, V. Würtz Jürgensen, A. Claussen, A. Rahim, G. M. Jensen, R. C. Wade, F. Nardi, C. Jung, I. M. Degtyarenko, R. M. Nieminen, F. Herrmann, M. Knapp-Mohammady, T. A. Niehaus, K. Frimand, S

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 1.81 MB

english, 2006

10

Theoretical study of initiated reaction mechanism of polymerization of maleic anhydride catalyzed by OH−1 anion

Hua Xiao, Bei Feng-Li, Wang Xin, Yang Xu-Jie, Lu Lu-De

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 293 KB

english, 2006

11

Semiclassical path integral theory of a double-well potential in an electric field

Theodosios G. Douvropoulos, Cleanthes A. Nicolaides

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 139 KB

english, 2006

12

Electronic structure of BeH2

Fabio E. Penotti

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 294 KB

english, 2006

13

Density functional study of structural and electronic properties of AlnN (1 ≤ n ≤ 12) clusters

Ling Guo, Hai-Shun Wu

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 142 KB

english, 2006

14

Ab initio study of Rg2I− (Rg = Ar, Kr, Xe)

X. Li, Y. Zhao, X. Jing, F. Liu, F. Hao

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 105 KB

english, 2006

15

Hierarchy of equations in the generalized density functional theory

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 106 KB

english, 2006

16

Blue-shifted and red-shifted hydrogen bonds: Theoretical study of the CH3CHO· · ·HNO complexes

Yong Yang, Weijun Zhang, Xiaoming Gao

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 124 KB

english, 2006

17

Field-assisted dissociative ionization of CH2I2 induced by femtosecond laser field

Yan-Qiu Wang, Jing-Yi Zhu, Li Wang, Shu-Lin Cong

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 116 KB

english, 2006

18

Treating hydrogen bonding in ab initio calculation of biopolymers

Ye Mei, Emilia L. Wu, K.L. Han, J.Z.H. Zhang

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 274 KB

english, 2006

19

Potential energy surface of thionylimide

P. V. Bharatam, Amita, D. Kaur, P. Senthil Kumar

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 188 KB

english, 2006

20

Z. Kalogiratou, Th. Monovasilis, T. E. Simos, Computation of the eigenvalues of the one-dimensional Schrödinger equation by symplectic methods, International Journal of Quantum Chemistry (2006) 106(4)795–802

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 39 KB

english, 2006

21

Theoretical studies on water–tetracaine interaction

R. C. Bernardi, D. E. B. Gomes, P. G. Pascutti, A. S. Ito, A. T. Ota

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 201 KB

english, 2006

22

Ab initio quantum chemical studies of reaction mechanism for CN with CH2CO

Weichao Zhang, Benni Du

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 158 KB

english, 2006

23

New classes of orthogonal polynomials

Vipin Srivastava, A. Ramesh Naidu

Journal:

International Journal of Quantum Chemistry

Year:

2006

Language:

english

File:

PDF, 151 KB

english, 2006