Volume 851; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 851; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 851; Issue 1-3

1

Theoretical investigation of the gas phase oxidation mechanism of dimethyl sulfoxide by OH radical

Leonardo Baptista, Edilson Clemente da Silva, Graciela Arbilla

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 611 KB

english, 2008

2

Theoretical study of the adsorption of carbon monoxide on small copper clusters

Luis Padilla-Campos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 320 KB

english, 2008

3

Ab initio calculations and Franck–Condon analysis of photoelectron spectra of

Zhang Xianyi, Wu Jun, Wang Fei, Cui Zhifeng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 228 KB

english, 2008

4

Investigations on spectroscopic properties of SiH(X2Π) radical using coupled-cluster theory in combination with the correlation-consistent quintuple basis set

De-Heng Shi, Jin-Ping Zhang, Jin-Feng Sun, Zun-Lue Zhu, Ben-Hai Yu, Yu-Fang Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 139 KB

english, 2008

5

BSSE effects on the static dipole polarizability and first dipole hyperpolarizability of diclofenac sodium

Ihsan M. Kenawi, Aladin H. Kamel, Rifaat H. Hilal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 149 KB

english, 2008

6

Computational note on the potential energy surface of CH2SO2

Samuel B. Dickman, Joseph D. Augspurger

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 63 KB

english, 2008

7

Heteropentalenes aromaticity: A theoretical study

Ibon Alkorta, Fernando Blanco, José Elguero

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 319 KB

english, 2008

8

X-ray, 1H NMR and DFT study on 5-para-X-benzylidene-thiazolidine derivatives with X = Br, F

Vasile Chiş, Adrian Pîrnău, Mihai Vasilescu, Richard A. Varga, Ovidiu Oniga

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 744 KB

english, 2008

9

Origin of reverse stability of diphosphouracil tautomers compared to their analogue uracil: DFT and ab initio study

Tarek M. El-Gogary, Ahmed M. El-Nahas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 389 KB

english, 2008

10

Computational study of structure and performance of four constituents HMX-based composite material

Xiufang Ma, Feng Zhao, Guangfu Ji, Weihua Zhu, Jijun Xiao, Heming Xiao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 626 KB

english, 2008

11

A total conformational analysis of diastereomeric esters and calculation of their conformational shielding models

Sven Tamp, Kady Danilas, Malle Kreen, Lauri Vares, Ene Kiirend, Sirje Vija, Tõnis Pehk, Omar Parve, Andrus Metsala

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 899 KB

english, 2008

12

N-Methyldehydroamino acids promote a configuration cis of N-methylamide bond

Dawid Siodłak, Agnieszka Macedowska-Capiga, Justyna Grondys, Katarzyna Paczkowska, Barbara Rzeszotarska

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 1.14 MB

english, 2008

13

Stability of hydroxamate ions in aqueous medium

R. Senthilnithy, S. Weerasinghe, D.P. Dissanayake

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 152 KB

english, 2008

14

Theoretical study of the aggregation of d10–s2 Au(I)–Tl(I) complexes in extended unsupported chains

Eduardo J. Fernández, Antonio Laguna, José M. López-de-Luzuriaga, Miguel Monge, Fernando Mendizabal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 219 KB

english, 2008

15

Theoretical study on the reaction of Mn+ (7S and 5S states) with COS

Shiwen Yu, Xiangfei Zhang, Liqing Yin, Lifeng Yao, Xiaoguang Xie

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 348 KB

english, 2008

16

Low-lying electronic states and spectroscopic properties of InCl and InCl+

Amartya Banerjee, Kalyan Kumar Das

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 835 KB

english, 2008

17

Photophysical and photochemical properties of anthraquinones: A DFT study

Liang Shen, Hong-Fang Ji, Hong-Yu Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 116 KB

english, 2008

18

Computational study on the mechanism for the reaction of OH with 2-methylfuran

Weichao Zhang, Benni Du, Lailong Mu, Changjun Feng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 470 KB

english, 2008

19

AIM studies on SSHX → HSSX (X = F, Cl, Br, I) reaction

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

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 305 KB

english, 2008

20

A theoretical study on SCN− + XH reactions (X = O, S): Hemi bonded vs. H-bonded intermediate

A.K. Pathak, T. Mukherjee, D.K. Maity

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 588 KB

english, 2008

21

Silicon–sodium binary clusters SinNa (n ⩽ 10) and their anions: Structures, thermochemistry, and electron affinities

LiHua Lin, JuCai Yang, HongMei Ning, DongSheng Hao, HongWei Fan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 415 KB

english, 2008

22

Ab initio study of hydrogen abstraction reactions on toluene and tetralin

Ariana Beste, A.C. Buchanan III, Phillip F. Britt, Bryan C. Hathorn, Robert J. Harrison

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 943 KB

english, 2008

23

Structure and hydrothermal stability of Re(VII)–Oxo species grafted onto H-ZSM-5: A DFT study

Bingjing Ding, Shiping Huang, Wenchuan Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 520 KB

english, 2008

24

Density functional theory studies on the structure, electronic state and photoelectron spectroscopy of (GaP)n− (n = 7–9) clusters

Cai-Hong Guo, Jian-Feng Jia, Fu-Qiang Zhang, Hai-Shun Wu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 721 KB

english, 2008

25

Quantum chemical and electrostatic studies of anionic water clusters,

Anant D. Kulkarni, Shridhar R. Gadre, Shigeru Nagase

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 735 KB

english, 2008

26

On electronic structure of neutral and monocharged 9,9′-spirobifluorene

Katarı´na Matuszná, Martin Breza, Tibor Pálszegi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 155 KB

english, 2008

27

A molecular dynamics study of interface interactions and mechanical properties of HMX-based PBXs with PEG and HTPB

Jijun Xiao, Hui Huang, Jinshan Li, Hang Zhang, Wei Zhu, Heming Xiao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 654 KB

english, 2008

28

Hydroxyl radical reactions with 4-chlorophenol as a model for heterogeneous photocatalysis

Murat Kılıç, Zekiye Çınar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 562 KB

english, 2008

29

Bridging effect on structural and optoelectronic properties of oligothiophene

S.M. Bouzzine, A. Makayssi, M. Hamidi, M. Bouachrine

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 1.32 MB

english, 2008

30

Theoretical insights into the properties of the dihydrogen-bonded HXH···HCCH complexes (X = Be, Mg, and Ca)

Yang Wu, Lu Feng, Xiangdong Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 183 KB

english, 2008

31

Computational study of intermolecular formal oxa-[3 + 3] cycloaddition reactions

Yan Wang, De-Cai Fang, Ruo-Zhuang Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 158 KB

english, 2008

32

Density-functional study of the structure and properties of Al13OH clusters

Q.L. Lu, J. He, J.G. Wan, G.H. Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 846 KB

english, 2008

33

Can configuration of solitary wobble base pairs determine the specificity and degeneracy of the genetic code? Clues from molecular orbital modelling studies

Gunajyoti Das, R.H. Duncan Lyngdoh

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 243 KB

english, 2008

34

Density-functional study of ring-like GanAsn (3 ⩽ n ⩽ 14) clusters

Q.L. Lu, J.C. Jiang, J.G. Wan, G.H. Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 523 KB

english, 2008

35

Quantitative study and visualization of spherical 2(N + 1)2 homoaromaticity by through space NMR shieldings (TSNMRS)

Erich Kleinpeter, Andreas Koch

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 501 KB

english, 2008

36

A molecular dynamics analysis of ion pairs formed by lysine in collagen: Implication for collagen function and stability

S. Sundar Raman, R. Vijayaraj, R. Parthasarathi, V. Subramanian, T. Ramasami

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 581 KB

english, 2008

37

Theoretical study of the hydrolysis of a model carbapenem: 1-Aza-bicyclo[3,2,1]hept-2-ent-7-one

Fancui Meng, Lixin Sun, Huanjie Wang, Xian Zhao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 519 KB

english, 2008

38

Geometries and electronic properties of clusters

Gao-Feng Zhao, Jian-Min Sun, Xia Liu, Ling-Ju Guo, You-Hua Luo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 410 KB

english, 2008

39

Ab initio calculations on the thermodynamic properties of spiropentane and its boron-containing derivatives

Ryan M. Richard, David W. Ball

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 641 KB

english, 2008

40

Editorial Board (inside front cover)

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 46 KB

english, 2008

41

author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

File:

PDF, 45 KB

2008

42

subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 84 KB

english, 2008

43

The probability distribution function as a descriptor of hydrogen bond strength

Robert N. Karingithi, Cynthia L. Shaw, Evan W. Roberts, Pablo A. Molina

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 373 KB

english, 2008

44

The case of intramolecular hydrogen bonding, hyperconjugation and classical effects on the conformational isomerism of substituted carbonyl and thiocarbonyl compounds

Lucas C. Ducati, Matheus P. Freitas, Cláudio F. Tormena, Roberto Rittner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 2.48 MB

english, 2008

45

Theoretical study of the structure, vibrational spectra, and electronic spectra of oxotitanium porphyrin, octamethylporphyrin, porphyrazine, and phthalocyanine complexes

Alexander V. Zakharov, Georgiy V. Girichev

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 292 KB

english, 2008

46

Quantum mechanical investigation of the charge transfer molecular complexes of methimazole with I2, IBr and ICl

Demetrios K. Papayannis, Agnie Mylona Kosmas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 240 KB

english, 2008

47

Quantum estimation of impurity effect for KDP crystal growth

Yusuke Asakuma, Lyndon Jee, Motosuke Nishimura, H. Ming Ang, Moses Tade, Kouji Maeda, Keisuke Fukui

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 1.54 MB

english, 2008

48

The interaction between oxygen atom and C36 (D6h)

Chen Liang, Jin Yang, Ce Hao, Shenmin Li, Yang Li, Yingfu Jin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 719 KB

english, 2008

49

Effect of polar groups on Raman spectrum of one dimension SiO2 nanowires

Can Xu, Xiao-Fang Zhang, Liang Chen, Juan Cao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 1.57 MB

english, 2008