Volume 111; Issue 12

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International Journal of Quantum Chemistry
Volume 111; Issue 12

International Journal of Quantum Chemistry

Volume 111; Issue 12

1

Erratum: Ring signatures for benzenoids with up to seven rings, Part 1: Catacondensed systems

Milan Randić, Alexandru T. Balaban

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 36 KB

english, 2011

2

A new property of atom energies

Ralph G. Pearson

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 85 KB

english, 2011

3

Theoretical study of the interaction between C2H5OH and mordenite zeolite by periodic density functional theory method

Ngoc Ha Nguyen, Minh Cam Le

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 875 KB

english, 2011

4

Theoretical investigation on chiral cinchona alkaloid salts-catalyzed asymmetric epoxidation of cyclic enones

Nan Lu, Shizhen Mi, Dezhan Chen, Guiqiu Zhang

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 367 KB

english, 2011

5

The hydrogen atom in a semi-infinite space with an elliptical cone boundary

R. Méndez-Fragoso, E. Ley-Koo

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 348 KB

english, 2011

6

Using neural networks to solve nonlinear differential equations in atomic and molecular physics

C. Caetano, J. L. Reis Jr., J. Amorim, M. Ruv Lemes, A. Dal Pino Jr.

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 281 KB

english, 2011

7

Bonding characters of M-Cd4Te4 and M-Cd3Te3 (M = Cr, Cu, Ag, Al, Cd, and Zn) clusters

Shuhong Xu, Chunlei Wang, Yiping Cui

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 278 KB

english, 2011

8

A “classical” trajectory driven nuclear dynamics by a parallelized quantum-classical approach to a realistic model Hamiltonian of benzene radical cation

Subhankar Sardar, Amit Kumar Paul, Rahul Sharma, Satrajit Adhikari

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 1.47 MB

english, 2011

9

Theoretical study on the reactions of Nb and Nb+ with CO2 in gas phase

De-Man Han, Guo-Liang Dai, Hao Chen, Yong Wang, Ai-Guo Zhong, Cai-Ping Lin, Dan Chen

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 1.14 MB

english, 2011

10

Calculating electron binding energies for quadratic fermion Hamiltonian by virtue of the IEO method

Hong-Yi Fan, Hong-Chun Yuan, Jun-hua Chen

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 80 KB

english, 2011

11

Theoretical study of tetrahydrofuran: Comparative investigation of spectroscopic and structural properties between gas and liquid phases

Larissa Tunes da Silva, José Roberto dos Santos Politi, Ricardo Gargano

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 242 KB

english, 2011

12

The DFT study on mechanisms for NCO with C2H5 reaction

Ya-Ru Pan, Yi-Zhen Tang, Jing-Yu Sun, Hao Sun, Rong-Shun Wang

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 221 KB

english, 2011

13

Hydrogen bond cooperativity in dimers of hydroxamic acids

Damanjit Kaur, Ruchi Kohli

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 471 KB

english, 2011

14

Quantum chemical studies on prototautomerism of 1H-imidazo[4,5-c]pyridine

Şenay Yurdakul, Serdar Badoğlu

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 507 KB

english, 2011

15

On Randić indices of trees, unicyclic graphs, and bicyclic graphs

Zhibin Du, Bo Zhou

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 203 KB

english, 2011

16

Theoretical study with vibration–rotation and dipole moment calculations of quartet states of the CrCl molecule

A. Hamdan, M. Korek

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 132 KB

english, 2011

17

Electronic structure and stability of C86 fullerene Isolated-Pentagon-Rule isomers

Ayrat R. Khamatgalimov, Valeri I. Kovalenko

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 372 KB

english, 2011

18

Theoretical investigation of molecular interactions in dioxane and water using hydrogen bonding model and density functional method

Ajay Chaudhari, Mahadevappa Naganathappa, M.N. Shinde, A. C. Kumbharkhane

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 157 KB

english, 2011

19

Electronic quantum motions in hydrogen molecule ion

Ciann-Dong Yang, Hung-Jen Weng

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 5.74 MB

english, 2011

20

Substituent and solvent effects on the structural bioactivity and anticancer characteristic of catechin as a bioactive constituent of green tea

M. Monajjemi, M. Khosravi, B. Honarparvar, F. Mollaamin

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 161 KB

english, 2011

21

The complexant shape effect on first (hyper)polarizability of alkalides Li+(NH2CH3)4M− (M = Li, Na, and K)

Hong-Liang Xu, Fang-Fang Wang, Wei Chen, Guang-Tao Yu

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 662 KB

english, 2011

22

Semiempirical hyperfine structure and ab initio isotope shift predictions in Zr II

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 113 KB

english, 2011

23

NH···S and SH···N intramolecular hydrogen bond in β-thioaminoacrolein: A quantum chemical study

A. Nowroozi, H. Roohi, M. Poorsargol, P. Mohammadzadeh Jahani, H. Hajiabadi, H. Raissi

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 153 KB

english, 2011

24

Theoretical analysis on the hydrogen bonding and reactivity that associated with the proton transfer reaction of carboxylic acid dimers and their monosulfur derivatives

Dongling Wu, Dianzeng Jia

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 264 KB

english, 2011

25

Insight into Markovnikov regioselectivity rule via molecular face and ABEEM-σπ theory

Yan-Li Ding, Ji-Rong Mu, Chun-Hui Wang, Zhong-Zhi Yang

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 333 KB

english, 2011

26

Theoretical study of mechanism of extraction reaction between germylene carbene and its derivatives and thiirane

Xiu Hui Lu, Xin Che, Le Yi Shi, Jun Feng Han, Zhen Xia Lian

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 271 KB

english, 2011

27

Computational study on the characteristics of the interaction in linear urea clusters

Mehdi D. Esrafili, Javad Beheshtian, Nasser L. Hadipour

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 424 KB

english, 2011

28

The quantum divided basins: A new class of quantum subsystems

Farnaz Heidarzadeh, Shant Shahbazian

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 296 KB

english, 2011

29

Direct dynamics study on mechanism and kinetics of the biradical self-reaction of HOO

Yue Zhang, Tianlei Zhang, Wenliang Wang

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 690 KB

english, 2011

30

Reinvestigation of intramolecular hydrogen bond in malonaldehyde derivatives: An ab initio, AIM and NBO study

A. Nowroozi, H. Raissi, H. Hajiabadi, P. Mohammadzadeh Jahani

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 245 KB

english, 2011

31

Unconventional H-bonds: SH···N interaction

Mohammad Solimannejad, Steve Scheiner

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 93 KB

english, 2011

32

The gas-phase H-abstraction reactions of CCl3H with CX1X2•− (X1X2 = HF, HCl, HBr, HI, FF, ClCl, BrBr, and II), a DFT study

Jun-Xi Liang, Zhi-Yuan Geng, Yong-Cheng Wang

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 628 KB

english, 2011

33

Determination of some descriptors of the real world working on the fundamental identity of the basic concept and the origin of the electronegativity and the global hardness of atoms. Part 2: Computation of the dipole moments of some heteronuclear diatomics

Dulal C. Ghosh, Nazmul Islam

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 410 KB

english, 2011

34

Glyoxal oligomers: A computational study

Mohammad Solimannejad, Shokofeh Massahi, Ibon Alkorta

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 1.50 MB

english, 2011

35

Charge transfer associated with the physical process of hardness equalization and the chemical event of the molecule formation and the dipole moments

Dulal C. Ghosh, Nazmul Islam

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 179 KB

english, 2011

36

Theoretical study on two types of weak interactions between methylenecyclopropane and XY (X, Y = H, F, Cl, and Br)

Xiaoyan Li, Lingpeng Meng, Yanli Zeng, Xueying Zhang, Shijun Zheng

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 417 KB

english, 2011

37

Exploration of the (ethanol)4–water heteropentamers potential energy surface by simulated annealing and Ab initio molecular dynamics

Sol M. Mejía, Juan F. Orrego, Juan F. Espinal, Patricio Fuentealba, Fanor Mondragón

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 1.48 MB

english, 2011

38

Decay rates of select magnetic quadrupole transitions in helium

S. A. Alexander, R. L. Coldwell

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 99 KB

english, 2011

39

Study of the orbital hardness and the Kohn-Sham radius on single monoatomic anions

Mauricio Barrera

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 503 KB

english, 2011

40

A density functional study of the interaction of dihydrogen with MoN clusters (N = 2–8). Adsorption and dissociation of H2 and cluster reconstruction after desorption

Faustino Aguilera Granja, Reinaldo Pis Diez

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 278 KB

english, 2011

41

Quantum-chemical, IR, NMR, and X-ray diffraction studies on 2-(4-chlorophenyl)-1-methyl- 1H-benzo[d]imidazole

Namik Özdemi̇r, Bi̇lge Eren, Muharrem Di̇nçer, Yunus Bekdemi̇r

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 673 KB

english, 2011

42

MRCI investigations on dissociation energy and molecular constants of BCl(X1Σ+) radical

De-Heng Shi, Hui Liu, Xiao-Niu Zhang, Jin-Feng Sun, Yu-Fang Liu, Zun-Lue Zhu

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 135 KB

english, 2011

43

Computational chemistry and molecular simulations of phosphoric acid

Shuo Li, J. R. Fried, Jeremy Sauer, John Colebrook, Douglas S. Dudis

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 2.13 MB

english, 2011

44

A novel 2D graphical representation of protein sequence based on individual amino acid

Jia-Feng Yu, Xiao Sun, Ji-Hua Wang

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 329 KB

english, 2011

45

Transport properties of two-dimensionally fused zinc porphyrins from linear-response approach

Yoichi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 902 KB

english, 2011

46

Structural properties and the effect of 2,6-diaminoanthraquinone on G-tetrad, non-G-tetrads, and mixed tetrads—A density functional theory study

P. Deepa, P. Kolandaivel, K. Senthilkumar

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 928 KB

english, 2011

47

Theoretical investigation on the mechanism and kinetics of OH radical with ethylbenzene

Mingqiang Huang, Zhenya Wang, Liqing Hao, Weijun Zhang

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 439 KB

english, 2011

48

Intrinsic minimal atomic basis representation of molecular electronic wavefunctions

Dimitri N. Laikov

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 173 KB

english, 2011

49

Theoretical considerations on the hydrolysis of 2-dichloromethylbenzimidazole

Raluca Pop, Mihai Medeleanu, Carol Csunderlik

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 115 KB

english, 2011

50

Effective potential energy curves of H2 molecule evolving in a strong time-dependent magnetic field

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

51

Book Review

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 32 KB

english, 2011

52

Atomic term symbols via partitioning techniques

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 114 KB

english, 2011

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