Volume 620; Issue 2-3

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Journal of Molecular Structure: THEOCHEM
Volume 620; Issue 2-3

Journal of Molecular Structure: THEOCHEM

Volume 620; Issue 2-3

1

Quantum study of the active sites of the γ alumina surface (II): QM/MM (LSCF) approach to water, hydrogen disulfide and carbon monoxide adsorption

O. Maresca, A. Ionescu, A. Allouche, J.P. Aycard, M. Rajzmann, F. Hutschka

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 228 KB

english, 2003

2

Molecular modeling on recognition of sheared and normal DNA by novel metal complex Λ- and Δ-[Co(phen)2hpip]3+

Zhenhai Xiong, Pin Yang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 262 KB

english, 2003

3

Theoretical study of the effect of radiation on thymine

Rita Kakkar, Ritu Garg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 134 KB

english, 2003

4

Propagator matrices as matrices of power's series. II. It's relationship with HF's stability problem and alternative solutions

C.A. Gómez, P.F. Provasi, G.A. Aucar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 259 KB

english, 2003

5

Molecular structure and internal rotation potential of perfluoro (2,4-dimethyl-3-oxa-2,4-diazapentane), (CF3)2N–O–N(CF3)2

Julianna Oláh, Tamás Veszprémi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 243 KB

english, 2003

6

Vibrational frequencies and structural determinations of tetraisocyanatogermane

James O. Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 390 KB

english, 2003

7

Theoretical investigation of two-photon absorption properties for a series of bifluorene molecules

Xiao-Juan Liu, Ji-Kang Feng, Ai-Min Ren, Xin Zhou

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 293 KB

english, 2003

8

Stability of neutral and charged Si50 cage and stacked structure and in comparison with Si60 structures

Bao-xing Li, Pei-lin Cao, Bin Song, Zhe-zhen Ye

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 172 KB

english, 2003

9

Metamorphosis of polyhedrons 2. Octahedron to dodecahedron

Abraham F. Jalbout

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 278 KB

english, 2003

10

Mechanistic investigation on the multi-channel reaction of Cl+CH2CO

Zheng Yu Zhou, Hui Fu, Xin Ming Zhou, Xue Li Cheng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 140 KB

english, 2003

11

Thermochemistry of the higher chlorine oxides ClOx (x=3, 4) and Cl2Ox (x=3–7)†

J.E. Sicre, C.J. Cobos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 172 KB

english, 2003

12

Vitamin E models. Can the anti-oxidant and pro-oxidant dichotomy of α-tocopherol be related to ionic ring closing and radical ring opening redox reactions?

David H. Setiadi, Gregory A. Chass, Ladislaus L. Torday, Andras Varro, Julius Gy. Papp

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 326 KB

english, 2003

13

Quantum chemistry investigation on the active site of Mn-SOD

X.H. Liu, M. Sun, J.J. Yue, Y.X. Yin, X.L. Liu, F.M. Miao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 79 KB

english, 2003

14

Some further considerations on deriving matrix elements of non-periodic potentials in the basis of the non-degenerate harmonic oscillator wavefunctions

Najeh Rekik, Adina Ceausu-Velcescu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 94 KB

english, 2003

15

Structures and energetics of C3H6S+ isomers: a Gaussian-3 ab initio study

Ho-Lam Lee, Wai-Kee Li, S.-W. Chiu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 272 KB

english, 2003

16

Chemisorption of HSi(OH)3 on silica surfaces: an ab initio periodic study

I Baraille, M Loudet, S Lacombe, H Cardy, C Pisani

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 210 KB

english, 2003

17

Ab initio and DFT studies on the mechanism of the 1,3-dipolar cycloaddition reaction between nitrone and sulfonylethene chloride

K Marakchi, O Kabbaj, N Komiha, R Jalal, M Esseffar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 253 KB

english, 2003

18

Use of a novel relationship between bond length and bond order to calculate accurate bond orders for carbon–carbon bonds

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 157 KB

english, 2003

19

Conformational dependence of the intrinsic acidity of the aspartic acid residue sidechain in N-acetyl-l-aspartic acid-N′-methylamide

Joseph C.P. Koo, Janice S.W. Lam, Gregory A. Chass, Ladislaus L. Torday, Andras Varro, Julius Gy. Papp

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 2.37 MB

english, 2003

20

Ab initio calculations of pKa values of some organic acids in aqueous solution

Mansoor Namazian, Houman Heidary

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 100 KB

english, 2003

21

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

File:

PDF, 26 KB

2003

22

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 58 KB

english, 2003

23

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 23 KB

english, 2003