Volume 730; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 730; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 730; Issue 1-3

1

Structure and function of annexin V-decorsin fusion

Jie Yang, Chenyang Zhan, Xianchi Dong, Jia Yao, Kun Yang, Zi-Chun Hua

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 348 KB

english, 2005

2

An ab initio (RHF) and DFT-B3LYP level spectroscopic studies of BrCCCN and the analysis of atomic polar tensors

Pradeep R. Varadwaj, Prakriti R. Bangal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 171 KB

english, 2005

3

Vibrational frequencies and structural determination of cyanogen azide

James O. Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 144 KB

english, 2005

4

Molecular structure and vibrational spectra of N-mesylhydroxylamin and N-mesyl-O-methylhydroxylamin by density functional theory and ab initio Hartree–Fock calculations

Y. Atalay, D. Avcı, A. Başoğlu, A. Öztürk

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

5

Electronic structure and vibrational spectra of X20H20 (X=C, Si, Ge, Sn): A theoretical study

Gnanasekaran Ramachandran, Sadasivam Manogaran

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 112 KB

english, 2005

6

A comparative theoretical study on CO insertion into Rh–C bond

Xiaoling Luo, Dianyong Tang, Ming Li

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 250 KB

english, 2005

7

The presentation of an approach for estimating the intramolecular hydrogen bond strength in conformational study of β-Aminoacrolein

AliReza Nowroozi, Haidar Raissi, Farzaneh Farzad

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 135 KB

english, 2005

8

Ab initio and DFT energetics of silylenic X–CNSi (X=H, F, Cl, and Br)

M.Z. Kassaee, S.M. Musavi, H. Hamadi, M. Ghambarian, S.E. Hosseini

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 180 KB

english, 2005

9

Why N-methyleneformamide, CH2N–CHO, prefers gauche-conformation? A DFT/NBO study

Dmitriy Yu. Afanas'yev, Alexander V. Prosyanik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 96 KB

english, 2005

10

Conformational analysis of gossypol and its derivatives by molecular mechanics

Chase L. Beisel, Michael K. Dowd, Peter J. Reilly

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 245 KB

english, 2005

11

(QCO)+ as the model for bonding in non-classical carbonyls: a force approach study

Bidisa Das, K.L. Sebastian, A.G. Samuelson

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 623 KB

english, 2005

12

Molecular volume calculation using AM1 semi-empirical method toward diffusion coefficients and electrophoretic mobility estimates in aqueous solution

Mauro A. La-Scalea, Carla M. Souza Menezes, Elizabeth I. Ferreira

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 261 KB

english, 2005

13

Hydration at glycosidic linkages of malto- and cello-oligosaccharides in aqueous solution from molecular dynamics simulation: Effect of conformational flexibility

Myco Umemura, Yoshiaki Yuguchi, Takahiro Hirotsu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 569 KB

english, 2005

14

Molecular structure and vibrational spectra of lepidine and 2-chlorolepidine by density functional theory and ab initio Hartree–Fock Calculations

M. Kurt, Ş. Yurdakul

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 200 KB

english, 2005

15

Molecular docking and 3D-QSAR study of pyranmycin derivatives against 16S rRNA A site

Xudong Zhang, Xin Wang, Ciquan Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 489 KB

english, 2005

16

Tautomerism and isomerism of guanine–cytosine DNA base pair: Ab initio and density functional theory approaches

Gyusung Chung, HanBin Oh, Duckhwan Lee

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

17

Cyclic diamines as potential high energy materials. Thermochemical properties of diaziridine, 1,2-diazetidine, and 1,3-diazetidine

Kevin J. Gessner, David W. Ball

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 185 KB

english, 2005

18

Theoretical studies of third-order nonlinear optical response for B12N12, B24N24 and B36N36 clusters

Y.-Z. Lan, W.-D. Cheng, D.-S. Wu, X.-D. Li, H. Zhang, Y.-J. Gong, J. Shen, F.-F. Li

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

19

A two-dimensional potential function for bent hydrogen bonded systems. II-6-hydroxy-2-formylfulvene

S.F. Tayyari, M. Zahedi-Tabrizi, H. Rahemi, H.A. Mirshahi, J.S. Emampour, M. Rajabi, F. Milani-Nejad

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

20

Identification of the stereoisomers of tetrahydroindene diepoxide by the 1H and 13C NMR characteristics: A combined experimental and theoretical study

Sergiy I. Okovytyy, Lilija I. Kasyan, Marina F. Seferova, Vladimir V. Rossikhin, Ludmila K. Svjatenko, Jerzy Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 303 KB

english, 2005

21

Structure and stability of thiourea with water, DFT and MP2 calculations

Zhou Weiqun, Yang Wen, Qiu Lihua

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 268 KB

english, 2005

22

DFT study on the reaction mechanisms of polyfluorosulfonate ester with F−

Li Guo, Zhong-Heng Yu, Shi-Zheng Zhu, Qing-Yun Chen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 769 KB

english, 2005

23

Encapsulations of La@C82 and La2@C80 inside single-walled boron nitride nanotubes

Wei Song, Ming Ni, Jing Lu, Zhengxiang Gao, Shigeru Nagase, Dapeng Yu, Hengqiang Ye, Xinwei Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 1.03 MB

english, 2005

24

An ab initio and DFT study on the hydrolysis of carbonyl dichloride

Mahesh Sundararajan, Gopalan Rajaraman, Prabha Jayapal, Venkatachalam Tamilmani, Ponnambalam Venuvanalingam

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 177 KB

english, 2005

25

A Theoretical Study on the Potential Energy Surface of the 1C3 + NO Reaction

Ji-lai Li, Xu-ri Huang, Hong-tao Bai, Cai-yun Geng, Guang-tao Yu, Chia-chung Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 1.21 MB

english, 2005

26

Research on the prediction of absorption half-band width of some azobenzene compounds

Junna Liu, Shenfeng Yuan, Zhirong Chen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 79 KB

english, 2005

27

DFT explorations of tautomerism of 2-mercaptoimidazole in aqueous solution

Hua-Jie Zhu, Yi Ren, Jie Ren, San-Yan Chu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 314 KB

english, 2005

28

Chemical reactivity analysis on 33′44′55′-hexa chlorobiphenyl—A DFT approach

J. Padmanabhan, R. Parthasarathi, V. Subramanian, P.K. Chattaraj

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 143 KB

english, 2005

29

Ab initio and DFT computer studies of complexes of trimethylphosphine and products of substituted phosphonium cations with hydroxide, chloride and fluoride anions: Phosphorus analogues of choline and acetylcholine

E. Wynne Evans, William O. George, James A. Platts

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 250 KB

english, 2005

30

NO in Kr and Xe solids: Molecular dynamics and normal mode analysis

J.C. Castro Palacio, L. Velazquez Abad, G. Rojas-Lorenzo, J. Rubayo-Soneira

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 250 KB

english, 2005

31

Environmental effects on phenoxyl free radical spin densities and hyperfine couplings

Pete Wu, Patrick J. O'Malley

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 152 KB

english, 2005

32

The NICS (Nucleus-Independent Chemical Shift) as a probe of the relative stability of β-chalcogenovinylaldehydes stabilized through intramolecular chalcogen–chalcogen interactions

Pablo Sanz, Otilia Mó, Manuel Yáñez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 101 KB

english, 2005

33

Theoretical investigation on the adsorption of lithium atom on the Sin cluster (n=2–7)

Hong Wang, Wen-cai Lu, Ze-sheng Li, Chia-chung Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 360 KB

english, 2005

34

Corrigendum to “Gas-Phase Reactions of and Ions with CH3CF3 Studied by Density Functional Theory” [J. Mol. Struct.: THEOCHEM 723 (2005) 53–61]

Sergei F. Vyboishchikov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 37 KB

english, 2005

35

ifc (ed board)

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

36

title page/ed board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 30 KB

english, 2005

37

author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

File:

PDF, 35 KB

2005

38

subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 68 KB

english, 2005

39

filler: CORPORATEENDUSER

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 5.10 MB

english, 2005

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