Volume 725; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 725; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 725; Issue 1-3

1

Theoretical study on stability and nonlinear optical properties of novel subphthalocyanine dimer and trimer

Y.J. Yang, Y.H. Kan, Z.M. Su, L. Zhao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 122 KB

english, 2005

2

Prediction of gas phase thermodynamic properties of polychlorinated dibenzo-furans by DFT

Zun-Yao Wang, Zhi-Cai Zhai, Lian-Sheng Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 141 KB

english, 2005

3

Geometrical isomerism and conformational charges of selected open-ring enaminones in its neutral and protonated forms

Juan C. Garro Martínez, Graciela N. Zamarbide, Mario R. Estrada, Eduardo A. Castro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 160 KB

english, 2005

4

Ab initio multi-dimensional conformational analysis of R-(−)-desmethyldeprenyl: A potent neuroprotective metabolite of R-(−)-deprenyl

Donna M. Gasparro, David R.P. Almeida, Ferenc Fülöp

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 219 KB

english, 2005

5

Structure-impact sensitivity relation of some substituted 1,3,5-trinitrobenzenes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 83 KB

english, 2005

6

Bicanonical Monte Carlo simulation of the structural properties of Cl−(H2O)N clusters using entropy data based model

S.I. Lukyanov, Z.S. Zidi, S.V. Shevkunov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 767 KB

english, 2005

7

Selenocysteine derivatives I. Sidechain conformational potential energy surface of N-acetyl-l-selenocysteine-N-methylamide (MeCO-l-Sec-NH-Me) in its βl backbone conformation

Imre L. Hegedűs, Michelle A. Sahai, Máté Labádi, Milán Szőri, Gábor Paragi, Bela Viskolcz, Andrea Bottoni

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 687 KB

english, 2005

8

Quantum chemical studies on inhibition effect of amino acids and hydroxy carboxylic acids on pitting corrosion of aluminium alloy 7075 in NaCl solution

A. Yurt, G. Bereket, C. Ogretir

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 112 KB

english, 2005

9

Kekulé count in capped armchair nanotubes

Jianguo Qian, Fuji Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 208 KB

english, 2005

10

QSAR study of inibition by coumarins of IQ induced mutation in S. typhimurium TA98

Andre Kimura Okamoto, Anderson Coser Gaudio, Alberto dos Santos Marques, Yuji Takahata

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 204 KB

english, 2005

11

Extraordinary β-silyl effects on C–H, N–H, and O–H bond dissociation energies

Yao Fu, Lei Liu, Qing-Xiang Guo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 99 KB

english, 2005

12

Relation between C1s XPS binding energy and calculated partial charge of carbon atoms in polymers

Eufrozina A. Hoffmann, Tamás Körtvélyesi, Eugene Wilusz, Ljiljana S. Korugic-Karasz, Frank E. Karasz, Zoltan A. Fekete

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 92 KB

english, 2005

13

A molecular dynamics simulation study of glutamine-binding protein

Ting Guang Sun, Jian Ping Hu, Chun Hua Li, Wei Zu Chen, Cun Xin Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 525 KB

english, 2005

14

Influence of fluorine substitution in nitrosoethylene and their vibrational spectra, calculated with Møller-Plesset perturbation theory of second order

Hassan M. Badawi, Wolfgang Förner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 158 KB

english, 2005

15

Theoretical investigation of carbazole derivatives as hole-transporting materials in OLEDs

Jiunn-Hung Pan, Houn-Lin Chiu, Bo-Cheng Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

16

Study of the structural and electronic properties of the 1-phenyl-3,3-pentamethylenetriazenes

Ali Jameel Hameed

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 335 KB

english, 2005

17

Mechanistic and dynamic investigations for multi-channel reaction of CH3O2+NO

Xueli Cheng, Zhengyu Zhou, Yanyun Zhao, Yifeng Sun, Yan Zhu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 143 KB

english, 2005

18

Semi empirical and ab initio methods for calculation of polarizability (α) and the hyperpolarizability (β) of fluorenyl molecular system: a comparative investigation

K.M. Nalin de Silva

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 77 KB

english, 2005

19

The atomic and group compressibility

S. Noorizadeh, M. Parhizgar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 79 KB

english, 2005

20

Theoretical study on the mechanism of the N(4S)+C2H5 reaction

Yong Yang, Weijun Zhang, Shixin Pei, Jie Shao, Wei Huang, Xiaoming Gao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 419 KB

english, 2005

21

G3-B3 calculation of the molecular structure and descriptors of isomeric thiadiazoles

Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

22

Functional virtual screening of estrogen receptor α modulators by FlexX-Pharm

István Virág, Tímea Polgár, György M. Keserű

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 107 KB

english, 2005

23

A simple method for reaction rate prediction of ester hydrolysis

Hongzhou Zhang, Xianggui Qu, Howard Ando

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 137 KB

english, 2005

24

Pathway of the conformational transitions in flexible molecules

T. Körtvélyesi, L.L. Stachó, Gy. Dömötör, B. Jójárt, M.I. Bán

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 309 KB

english, 2005

25

Accurate ab initio calculations on the reaction of HCO with NO

Wuhong Hu, Wei Shen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 455 KB

english, 2005

26

Complexes of alkali metal cations with trifluoromethyl: A computational investigation on the structure and stability of M+–(CF3) (M=Li, Na, K) isomers

Jun Liang, Haiyang Li, Ying Liu, Shuang Cheng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

27

TD-DFT studies on the electronic structure of imidazole bound vanadate in vanadium containing haloperoxidases (VHPO)

Masroor Bangesh, Winfried Plass

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 280 KB

english, 2005

28

A DFT study of the hyperfine coupling constants of triplet carbenes and biradicals

Eduard Ionescu, Scott A. Reid

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 178 KB

english, 2005

29

Ab initio and density functional calculations of the structures and vibrational spectra of formaldoxime

Yunusa Umar, Tijani Jimoh, M.A. Morsy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 150 KB

english, 2005

30

Modeling substituent dependence of the twist and shielding in a series of N-[4-(nitro)benzylidene]anilines with an inclusion of solvent effects

Vladimír Proks

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 164 KB

english, 2005

31

Using the MMFF94 model to predict structures and energies for hydrogen-bonded urea–anion complexes

Vyacheslav S. Bryantsev, Benjamin P. Hay

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 188 KB

english, 2005

32

DFT study on two C16H12 isomers of bipentaprismane

Feng-Ling Liu, Shuai Feng, Wei-Ling Guo, Yu-Qing Zhai

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

33

Density functional theory study of conformational and opto-electronic properties of oligo-para-phenylenes

Saïd Bouzakraoui, Si Mohamed Bouzzine, Mohammed Bouachrine, Mohamed Hamidi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 166 KB

english, 2005

34

Density functional studies on a novel double-shell fullerene C20@C60

Fengyi Liu, Lingpeng Meng, Shijun Zheng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 332 KB

english, 2005

35

A quantum chemical study on structure of 1,2-Bis(diphenylphosphinoyl)ethane and hydroquinone cocrystal

C. Yenikaya, C. Öğretir, H. Berber

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 306 KB

english, 2005

36

Ab initio study of spectroscopic properties of CuO− and CuS−

S. Midda, N.C. Bera, I. Bhattacharyya, A.K. Das

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 82 KB

english, 2005

37

Structural evolution of [2+1] cycloaddition derivatives of single-wall carbon nanotubes: From open structure to closed three-membered ring structure with increasing tube diameter

Jing Lu, Shigeru Nagase, Xinwei Zhang, Yutaka Maeda, Takatsugu Wakahara, Tsukasa Nakahodo, Takahiro Tsuchiya, Takeshi Akasaka, Dapeng Yu, Zhengxiang Gao, Rushan Han, Hengqiang Ye

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 65 KB

english, 2005

38

ifc (ed board)

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

39

title page/ed board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 30 KB

english, 2005

40

author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

File:

PDF, 35 KB

2005

41

subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 67 KB

english, 2005

42

Publisher's note - EES

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

File:

PDF, 37 KB

2005