Volume 333; Issue 1-2

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Journal of Molecular Structure: THEOCHEM
Volume 333; Issue 1-2

Journal of Molecular Structure: THEOCHEM

Volume 333; Issue 1-2

1

The low-lying electronic states and harmonic vibrational frequencies of HCB, HBC, HCB− and HBC−

Zexing Cao, Jinglai Zhang, Anmin Tian, Guosen Yan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 504 KB

english, 1995

2

The study on the mechanism of iminium salts as potential Mannich reagents. Part 2. Ethylene as pseudo-acid component

Li Yumin, Xiao Heming, Wu Jian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 395 KB

english, 1995

3

A density functional treatment of methylmagnesium halides

Lawrence M. Pratt, Ishrat M. Khan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 551 KB

english, 1995

4

AM1 study on the mechanism of hydrolysis of nitrourea and solvation effect upon hydrolysis

Xiao Heming, Li Yumin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 584 KB

english, 1995

5

Ab initio studies on the mechanism of cycloaddition reactions of isocyanates and ethylene

De-Cai Fang, Zhen-Feng Xu, Xiao-Yuan Fu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 377 KB

english, 1995

6

Electronic spectrum of porphyrins. CS INDO CI study

I. Baraldi, A. Carnevali, G. Ponterini, D. Vanossi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 892 KB

english, 1995

7

Ab initio study of tetrahydro-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1H)-one and -thione (TIBO) derivatives R79882 and R82913

A. Peeters, C. Van Alsenoy, J. Dillen, H.J. Geise

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 906 KB

english, 1995

8

A theoretical study of 2,2′;5′,2″-terthiophene (α-T) and its analogs. Part 1. Correlation of electronic structure and energies with herbicidal phototoxicity

Dawn C.S. Friedman, Paul Friedman

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 482 KB

english, 1995

9

Ab initio calculations on some binary systems involving hydrogen bonds

N. Sathyan, V. Santhanam, J. Sobhanadri

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 632 KB

english, 1995

10

An ab initio molecular orbital study of the CH3O2 and CH3O2+ potential energy surfaces

Yu-San Cheung, Wai-Kee Li

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 859 KB

english, 1995

11

A theoretical study of the active site complexes formed between endothiapepsin and three potent inhibitors: pepstatin A, and peptide analogues containing difluorostatone and phosphostatine. Implications for inhibitor design

A.J. Beveridge, C. Dealwis, J.B. Cooper

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 946 KB

english, 1995

12

Molecular valence calculations for third row, main group elements (K-Kr)

Eini Puhakka, Pipsa Hirva, Tapani A. Pakkanen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 487 KB

english, 1995

13

Theoretical studies of 5-X-2′-deoxyuracils with known antiviral activity. Part 2. A comparison of molecular mechanics, AM1, and PM3 methodologies

J.Molina Molina, M.Rodríguez Espinosa

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 770 KB

english, 1995

14

Chirality effects upon stabilities of C84 species

Zdeněk Slanina, Shyi-Long Lee

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 535 KB

english, 1995

15

Comparative molecular dynamics study of the seven-helix bundle arrangement of G-protein coupled receptors

F. Fanelli, M.C. Menziani, M. Cocchi, P.G. De Benedetti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.67 MB

english, 1995

16

Molecular mechanics calculations on cobalt phthalocyanine dimers

Johan P.A. Heuts, Eugène T.W.M. Schipper, Pieter Piet, Anton L. German

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 779 KB

english, 1995

17

Theoretical spectroscopic data for the X2B1 and A2A1 states of H2S+

Souad Lahmar, Zohra Ben Lakhdar, Gilberte Chambaud, Pavel Rosmus

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 678 KB

english, 1995

18

Photooxidation of substituted benzyl alcohol by riboflavin

Weida Tong, Hongping Ye, Henghu Zhu, Valerian T. D'Souza

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 632 KB

english, 1995

19

Prototropic molecular forms and theoretical descriptors in QSAR analysis

P.G. De Benedetti, M.C. Menziani, M. Cocchi, F. Fanelli

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.30 MB

english, 1995

20

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 44 KB

english, 1995

21

12th Canadian symposium on theoretical chemistry

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 92 KB

english, 1995