Volume 311; Issue none

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Journal of Molecular Structure
Volume 311; Issue none

Journal of Molecular Structure

Volume 311; Issue none

1

Preface

Austin J. Barnes, Akira Imamura, Shigeru Nagase, Keiji Morokuma, Eiji Ōsawa

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 47 KB

english, 1994

2

Topological resonance energies of fullerenes and their molecular ions

Jun-ichi Aihara

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 512 KB

english, 1994

3

Investigation of electron correlation effects on molecular geometries

Brian J. Teppen, David M. Miller, Ming Cao, Regina F. Frey, Susan Q. Newton, Frank A. Momany, Michael Ramek, Lothar Schäfer

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 568 KB

english, 1994

4

Quantitative interpretation of intramolecular hydrogen bonding by using the semiempirical MO method

Cheng Chen, Cheng Wei Chang, Yeong Ming Wang

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 525 KB

english, 1994

5

Dynamically defined reaction path (DDRP) method

M.I. Bán, Gy. Dömötör, L.L. Stachó

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 447 KB

english, 1994

6

Guanine, 6-thioguanine and 6-selenoguanine: ab initio HF/DZP and MP2/DZP comparative studies

Jerzy Leszczyński

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 442 KB

english, 1994

7

Theoretical studies on specific interactions between biological molecules: interaction of cationic arginine with anionic glutamic acid

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 571 KB

english, 1994

8

Electronic excitations in fullerenes: Jahn-Teller distorted structures of C60

Péter R. Surján, László Udvardi, Károly Németh

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 644 KB

english, 1994

9

The heavier group 15 analogues of benzene, cyclobutadiene and their valence isomers (M6 and M4, M = P, As, Sb and Bi)

Kaoru Kobayashi, Hideki Miura, Shigeru Nagase

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 510 KB

english, 1994

10

Electronic band structures of penta-heptagonal carbon networks

Kyoko Nakada, Kyozaburo Takeda, Haruo Hosoya

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 483 KB

english, 1994

11

Accurate force constants of trans-1,3-butadiene: a direct approach

A. Vijay, D.N. Sathyanarayana

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 679 KB

english, 1994

12

In quest for planar and pyramidal carbon atom Part 2. AMI study of small bridged spiropentanes

Helena Dodziuk, Krzysztof S. Nowinski

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 200 KB

english, 1994

13

Derivation of MM2 force-field parameters for polychlorophosphazenes (NPCl2)n from ab initio data

Antonio Grassi, Giuseppe M. Lombardo, Giuseppe C. Pappalardo

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 477 KB

english, 1994

14

Theoretical study of the persilacyclopentadienyl sandwich compound, (Si5H5)2Fe

Takako Kudo, Shigeru Nagase

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 597 KB

english, 1994

15

Model potential method in molecular calculation: application to SrX2 and BaX2 (X = F, Cl, Br, and I)

Kiyoshi Miyake, Yoshiko Sakai

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 834 KB

english, 1994

16

The electron density distribution in tetrahedral systems and basic principles of organic chemistry

D. Šatkovskiene, V. Gineityte

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 252 KB

english, 1994

17

Mechanism of photochemical reaction of permanganate ion

H. Nakai, H. Nakatsuji

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 677 KB

english, 1994

18

Quantum chemical studies on the activation of CO over Cu-based catalysts and the nature of promoter effects

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 431 KB

english, 1994

19

Topological properties of electron density in the H−+ H2CO reaction system

Sergei F. Vyboishchikov, Artem E. Masunov

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 417 KB

english, 1994

20

AM1 study of C-O fragmentation in the radical anions of benzyl methyl ethers

Ming-Sung Tsai, Ming-Chiu Ou, San-Yan Chu

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 338 KB

english, 1994

21

Oxidation of organic amide ions by molecular oxygen: structure and properties of possible intermediates

S.S. Shashin, E.A. Rykova

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 552 KB

english, 1994

22

Phosphorescence of aromatic molecules

Sören Knuts, Hans Ågren, Boris F. Minaev

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 825 KB

english, 1994

23

Approximate theories of the Raman non-coincidence effect: a critical evaluation in the case of liquid acetone

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 342 KB

english, 1994

24

Conformational analysis of model compounds of non-ionic surfactants in aqueous solution: Raman spectroscopy and ab initio MO calculations

Hiroshi Yoshida, Kazunori Takikawa, Ichiro Kaneko, Hiroatsu Matsuura

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 359 KB

english, 1994

25

Gauge-invariant calculations of magnetic properties in semiempirical approaches. Application to full-CI π-electron scheme

A.V. Luzanov, E.N. Babich, V.V. Ivanov

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 658 KB

english, 1994

26

Missing-orbital analysis of molecular hyperpolarizability β calculated by a simplified sum-over-states method: “multi-state” model for βzxx

Mutsumi Tomonari, Norio Ookubo, Toshikazu Takada

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 803 KB

english, 1994

27

Determination of physically justified STO basis sets for molecular dipole moment and polarizability calculations

A.B. Bolotin, V.V. Kuzmenko, V.V. Rossikhin, E.O. Voronkov

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 490 KB

english, 1994

28

Non-linear modelling of 13C NMR chemical shift data using artificial neural networks and partial least squares method

Y. Miyashita, H. Yoshida, O. Yaegashi, T. Kimura, H. Nishiyama, S. Sasaki

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 315 KB

english, 1994

29

Conformational analysis of trisaccharides. An MM3 study

Tereza Varnali, Dilek Tözüm-Çalgan

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 418 KB

english, 1994

30

Conformational preferences of a few enkephalin unsaturated analogs

G. Alagona, G.M. Ciuffo, C. Ghio

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 1.10 MB

english, 1994

31

Application of computational technologies to ribozyme biotechnology products

Ralph E. Christoffersen, James McSwiggen, Danielle Konings

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 843 KB

english, 1994

32

Comparative analysis of the distribution of the molecular electrostatic potential for cholesterol and ergosterol

M. Bagiński, P. Bruni, E. Borowski

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 586 KB

english, 1994

33

Solvated structure analysis of a conformationally restricted analogue of phenylalanine in a dipeptide model by the AM1-SM2 method

Sándor Lovas, Richard F. Murphy

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 387 KB

english, 1994

34

Implementation of solvent effect in molecular mechanics Part 3. The first- and second-order analytical derivatives of excluded volume

V. Gogonea, E. Ōsawa

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 1.72 MB

english, 1994

35

Density functional studies of representative pericyclic reactions

John E. Carpenter, Carlos P. Sosa

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 417 KB

english, 1994

36

Semiempirical quantum chemical method for predicting mass spectrometric fragmentations

I. Mayer, Á Gömöry

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 564 KB

english, 1994

37

On the fragmentation of haloaromatic radical anions and their orbital isomerism. A theoretical study

Adriana B. Pierini, José S. Duca Jr., María T. Baumgartner

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 613 KB

english, 1994

38

The interaction of membrane DNA-binding protein with DNA

A.G. Gabrielyan, H.H. Arakhelyan, R.A. Zakharyan

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 437 KB

english, 1994

39

Author index

Journal:

Journal of Molecular Structure

Année:

1994

Fichier:

PDF, 50 KB

1994

40

Subject index

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 267 KB

english, 1994

41

Editorial Board

Journal:

Journal of Molecular Structure

Année:

1994

Langue:

english

Fichier:

PDF, 259 KB

english, 1994