Volume 624; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 624; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 624; Issue 1-3

1

An ab initio CI study of monomethyl calcium radical: CaCH3

A. El Hammadi, M. El Mouhtadi, H. Cardy, A. Dargelos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 169 KB

english, 2003

2

Analysis of exchange and exchange-correlation potentials with non-zero constant asymptotics

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 85 KB

english, 2003

3

Theoretical study on the reaction of the ground state 2Δ of TiS+ with oxygen-transfer reagent: TiS++H2O→TiO++H2S in the gas phase

Xiao-Guang Xie, Song Ye, Yong-Ming Zhou, Huai Cao, Nan-Hua Shi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 127 KB

english, 2003

4

Carcinogenic activity in estrone and its derivatives: a theoretical study

Alejandra Picazo, Roberto Salcedo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 239 KB

english, 2003

5

New theoretical studies on the dihedral angle and energy barriers of biphenyl

Friedrich Grein

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 88 KB

english, 2003

6

Ab initio investigations of structural and energetic properties of hindered aryl alkyl ketones

M.Z Kassaee, M Beigi, S Arshadi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 264 KB

english, 2003

7

Theoretical calculations of the molar volumes of atoms and molecules

Abraham F. Jalbout

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 86 KB

english, 2003

8

The structure of a new sea anemone toxin: a molecular modeling study of cangitoxin

W.L. Treptow, M.V. Sousa, K.M.C. Carvalho, B. Maigret

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 385 KB

english, 2003

9

Structure of water molecules in aqueous maltose and cellobiose solutions using molecular dynamics simulation. I. Statics

Myco Umemura, Soichi Hayashi, Tetsuo Nakagawa, Shgenobu Yamanaka, Hiroshi Urakawa, Kanji Kajiwara

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 459 KB

english, 2003

10

Performance of the Vienna ab initio simulation package (VASP) in chemical applications

Guangyu Sun, Jenö Kürti, Péter Rajczy, Miklos Kertesz, Jürgen Hafner, Georg Kresse

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 181 KB

english, 2003

11

Ground and excited state dipole moments of exalite 404 and exalite 417 UV laser dyes determined from solvatochromic shifts of absorption and fluorescence spectra

S.R Inamdar, Y.F Nadaf, B.G Mulimani

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 133 KB

english, 2003

12

Relationship of Wiener's index and adjacent eccentric distance sum index with nitroxide free radicals and their precursors as modifiers against oxidative damage

S Sardana, A.K Madan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 112 KB

english, 2003

13

First principles studies on the structures, electronic states and stability of SinCm+ cationic clusters

Zhenyi Jiang, Xiaohong Xu, Haishun Wu, Fuqiang Zhang, Zhihao Jin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 237 KB

english, 2003

14

Application of molecular topology to the prediction of antifungal activity for a set of dication-substituted carbazoles, furans and benzimidazoles

R Garcı́a-Domenech, I Rios-Santamarina, A Catalá, C Calabuig, L del Castillo, J Gálvez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 171 KB

english, 2003

15

Isotope effects in BeH2⋯HCN

Sean A.C McDowell, Toni S Forde

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 92 KB

english, 2003

16

Theoretical study on the isomerization of peroxynitrous acid (HOONO)

Hong Wei Jin, Zun Zhi Wang, Qian Shu Li, Xu Ri Huang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 163 KB

english, 2003

17

Theoretical studies on nonlinear polarizability of substitution thiourea

W.Q Zhou, R.D Lu, X Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 98 KB

english, 2003

18

Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion

Oswaldo Treu Filho, Rogério Toshiaki Kondo, José Cirı́aco Pinheiro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 109 KB

english, 2003

19

Ab initio study on the substituent effect of the S1/S0 conical intersection of styrene derivatives

Yoshiaki Amatatsu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 211 KB

english, 2003

20

Studies of the solvent effects on the internal reorganization energy for electron transfer of uracil and its anion with ONIOM

Ru-Bo Zhang, Xiao-Dong Zhang, Zheng-Wang Qu, Xi-Cheng Ai, Xing-Kang Zhang, Qi-Yuan Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 160 KB

english, 2003

21

The features of the electron density in XeF5XF6 (X=P, As, Sb, Bi, V, Nb, Ta) molecules

Anton V Tsvetkov, Michail F Bobrov, Vladimir G Tsirelson

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 294 KB

english, 2003

22

The concept of skewness of alternant hydrocarbons

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 99 KB

english, 2003

23

Theoretical studies on the geometrical structures and vibrational spectra of N-hydroxy-1-vinylsilanimine

Ali A. El-Rayyes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 152 KB

english, 2003

24

Azobenzene and stilbene: a computational study

P.C. Chen, Y.C. Chieh

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 161 KB

english, 2003

25

An ab initio study of water–oxygen complexes (O2–Wn, n=1–6) in the ground and lowest singlet excited states

D.M. Upadhyay, P.C. Mishra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 362 KB

english, 2003

26

Structural stability and vibrational assignments of halosulfonyl azides☆

H.M. Badawi, W. Förner, K.S. Al-Ghamdi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 142 KB

english, 2003

27

Endohedral and substitutional doping of phosphorous in C60 structure

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 234 KB

english, 2003

28

Quantum chemical study of the preferential ortho-addition of phenoxyl radicals to nitroso spin-traps

P. Pelikán, L. Omelka, K. Brudı́ková, M. Breza

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 87 KB

english, 2003

29

A theoretical investigation of GenSn (n=1–4) clusters

Ju-Guang Han, Peng-Fei Zhang, Qun-Xiang Li, Hui Gao, Gen-Yu Cao, Liu-Si Sheng, Yun-Wu Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 128 KB

english, 2003

30

Interactions between isobutane molecules and between tert-butyl radicals estimated on the basis of second virial coefficients

Marek Narożnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 168 KB

english, 2003

31

Effect of an external electric field and a neighbouring atom on the torsional potential of glyoxal: a computational study

Yuthana Tantirungrotechai

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 283 KB

english, 2003

32

On the determination of bond lengths by ab initio methods: estimation of errors and some improvements

J. Sánchez Márquez, M. Fernández Núñez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 461 KB

english, 2003

33

Studies on aliphatic polyesters. Part III. Ab initio, density functional and force field studies of esters with tartaric units

V. Korpelainen, B. Mannfors, L.-O. Pietilä

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 255 KB

english, 2003

34

SAM1 semiempirical calculations on the catalytic cycle of nitric oxide reductase from Fusarium oxysporum

Koki Tsukamoto, Shugo Nakamura, Kentaro Shimizu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 328 KB

english, 2003

35

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

File:

PDF, 26 KB

2003

36

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 60 KB

english, 2003

37

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 23 KB

english, 2003

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