Volume 331; Issue 1-2

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Journal of Molecular Structure: THEOCHEM
Volume 331; Issue 1-2

Journal of Molecular Structure: THEOCHEM

Volume 331; Issue 1-2

1

A theoretical study of the conformers of trans- and cis-urocanic acid

Ari Lahti, Matti Hotokka, Kari Neuvonen, Pertti Äyräs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 872 KB

english, 1995

2

FPT-CNDO/2 studies of 59Co chemical shielding constants in hexacoordinated diamagnetic Co(III) complexes

Xiulan Xie, Steve C.F. Au-Yeung, Hanqin Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 439 KB

english, 1995

3

The relationship of charge transfer complexes to frontier orbital energies in QSAR

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.21 MB

english, 1995

4

Theoretical quantitative structure-activity relationship analysis of congeneric and non-congeneric α1-adrenoceptor antagonists: a chemometric study

Marina Cocchi, M.Cristina Menziani, Francesca Fanelli, Pier G. de Benedetti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.12 MB

english, 1995

5

Theoretical studies on the cyclization process of a new organosulfur reaction

Jin Zhu, Da-Yu Yan, Ya-Ling Chen, Guang-Fu Zeng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 580 KB

english, 1995

6

Ab initio and PM3 calculated molecular structures and energies of acetoin oxime — the LIX63 progenitor

Danuta Rusińska-Roszak, Marek Łożyński, Monika Korn, Hans-Georg Mack

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.16 MB

english, 1995

7

Ab initio calculations on 1,2-dithiins and valence isomers

M. Mann, J. Fabian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 854 KB

english, 1995

8

Solvent effects on Diels-Alder reactions. A semi-empirical study

Carlos Cativiela, Valerie Dillet, JoséI. García, JoséA. Mayoral, Manuel F. Ruiz-López, Luis Salvatella

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.05 MB

english, 1995

9

The reconciliation of FSGO and SCF methods, and evaluation of the Hartree—Fock energy limit by using entirely the FSGO method

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 825 KB

english, 1995

10

The point charge model applied to LiH crystal surface imperfections

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 358 KB

english, 1995

11

Ab initio studies of the dipole polarizabilities of conjugated molecules: Part 5. The five-membered heterocyclics C4H4E (E = BH, AlH, CH2, SiH2, NH, PH, O and S)

Alan Hinchliffe, Humberto J. Soscún M.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 1.23 MB

english, 1995

12

Host-dopant interactions and ion migration in alkali metal-doped polyacetylene

Des Feeley, D.A. Morton-Blake

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 853 KB

english, 1995

13

An efficient MSXα technique for the study of large clusters

Carmel B. Breslin, Charles M. Quinn

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 482 KB

english, 1995

14

Tautomerism in uracil, cytosine and guanine: a comparison of electron correlation predicted by ab initio and density functional theory methods

Ian R. Gould, Neil A. Burton, Richard J. Hall, Ian H. Hillier

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 654 KB

english, 1995

15

Journal of molecular structure (Theochem): Détermination d'un potentiel du groupe PH3: test sur la molécule PH3BH3 et sur les complexes metalliques (PH3)3CuBH4, 288 (1993) 261–271

H. Abouelmakarim, R. Ghailane, N. Komiha

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

File:

PDF, 74 KB

1995

16

Comments on “Ab initio studies on the mechanism of the cycloaddition reaction of fluoroketene with imines: substituent effects (Z. Xu, D. Fang and X. Fu, J. Mol. Struct. (Theochem), 305 (1994) 191)”

X. Assfeld, R. Lopez, M.F. Ruiz-Lopez, J. Gonzalez, T.L. Sordo, J.A. Sordo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 129 KB

english, 1995

17

Peptide models XII Topological features of molecular mechanics and ab-initio 8D-Ramachandran maps. Conformational data for Ac-(l-Ala)4-NHMe and For-(l-Ala)4-NH2

Gabor Endrédi, Michael A. McAllister, Ödön Farkas, Andras Perczel, Janos Ladik, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 997 KB

english, 1995

18

Peptide models XIII. Side-chain conformational energy surface E = E(χ1, χ2) of N-formyl-l-serinamide (For-l-Ser-NH2) in its γL or C7eq backbone conformation

Ö. Farkas, A. Perczel, J.-F. Marcoccia, M. Hollósi, I.G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 630 KB

english, 1995

19

J. mol. struct. (Theochem): AM1 studies on alkyl and allyl radical additions to methyl-substituted ethenes and on the β-bond scissions of the radicals formed, 277 (1992) 135–146

T. Körtvélyesi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 78 KB

english, 1995

20

Response to the comments by Assfeld et al. on our paper in J. Mol. Struct. (Theochem), 305 (1994) 191

De-Cai Fang, Xiao-Yuan Fu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 69 KB

english, 1995

21

Peptide models VII The ending of the right-handed helices in oligopeptides [For-(Ala)n-NH2 for 2 ⩽ n ⩽ 4] and in proteins

András Perczel, Gábor Endrédi, Michael A. McAllister, Ödön Farkas, Pál Császár, János Ladik, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 465 KB

english, 1995

22

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 44 KB

english, 1995