Volume 277; Issue none

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Journal of Molecular Structure: THEOCHEM
Volume 277; Issue none

Journal of Molecular Structure: THEOCHEM

Volume 277; Issue none

1

Construction of 3-resonant benzenoid systems

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 838 KB

english, 1992

2

UHF-MINDO/3 study of the thermally forbidden dissociation of o,o'-dibenzene in two benzene molecules: Part 1. Description of the postulated diradical intermediate

Chiara Cometta-Morini, Harold Baumann, Jean F.M. Oth

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1017 KB

english, 1992

3

UHF-MINDO/3 study of the thermally forbidden dissociation of o,o'-dibenzene in two benzene molecules: Part 2. The energy hypersurfaces

Chiara Cometta-Morini, Harold Baumann, Jean F.M. Oth

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 966 KB

english, 1992

4

Theoretical investigation of the conversion of methylene-1,2-diphosphirane carbene to 1,4-diphospha-1,2,3-butatriene

Steven M. Bachrach

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 315 KB

english, 1992

5

Mécanique moleculaire: étude des stabilités relatives et des conformations des dimères de l'isophorone: Stéréosélectivité de la photodimérisation en milieux organisés

G. Robinet, M. Barthelat, M. Rivière, J. Devillers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

File:

PDF, 866 KB

1992

6

Properties and reactivity of first- and second-row hydrides: Part 31. Reactions between the first-row hydride anions and H2 - interrelationships between nucleophilic and electrophilic elementary reactions

Achim Mehlhorn, B.Andes Hess Jr., Rudolf Zahradnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 849 KB

english, 1992

7

Local softness and chemical reactivity of maleimide: nucleophilic addition

Francisco Méndez, Marcelo Galván, Andoni Garritz, Alberto Vela, José Gàzquez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 605 KB

english, 1992

8

Application of neural networks with feedback connections in chemistry: prediction of 13C NMR chemical shifts in a series of monosubstituted benzenes

V. Kvasnička, Š. Sklenák, J. Pospíchal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.21 MB

english, 1992

9

Some remarks on the microphysical effects of direct hit UV and particle radiations on DNA

Jànos J. Ladik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 611 KB

english, 1992

10

A MNDO and AM1 quantum chemical study of the reaction mechanism of the McLafferty type rearrangement in the butanal radical cation

Pedro P. Trigueros, Jordi Casanovas, Carlos Alemán, M.Cristina Vega

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 746 KB

english, 1992

11

One-sixth power law for molecular dissociation energies in terms of inhomogeneity kinetic energy

N.H. March, A. Nagy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 289 KB

english, 1992

12

AM1 studies on alkyl and allyl radical additions to methyl-substituted ethenes and on the β-bond scissions of the radicals formed

T Körtvélyesi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 803 KB

english, 1992

13

The geometries of chlorobenzenes as obtained from ab initio calculations empirically corrected by offset forces

Xuefeng Zhou, Peter Pulay, Geza Fogarasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.17 MB

english, 1992

14

Semiempirical study of isomerism and intramolecular hydrogen bonds in some substituted anthraquinones

D. Margetić, M. Eckert-Maksić, Z.B. Maksić

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 801 KB

english, 1992

15

Ab initio study on the Be2F4, Mg2F4 dimers, on the mixed dimers BeMgF4 and LiNaF2 and on the Li2BeF4, LiBCl4 and LiAlCl4 ion-pairs

F. Ramondo, L. Bencivenni, M. Spoliti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1015 KB

english, 1992

16

Study of the hydrogen-bonded (NH2CONH2)(H2O)2 and (NH2CONH2)(HF)2 complexes and of the interaction of H2O with metal cations and anions

F. Ramondo, L. Bencivenni, V. Rossi, R. Caminiti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 2.03 MB

english, 1992

17

The conjugated-circuit model: application to nonalternant hydrocarbons and a comparison with some other theoretical models of aromaticity

Dejan Plavšić, Sonja Nikolić, Nenad Trinajstić

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.84 MB

english, 1992

18

Homonuclear diatomic lanthanoid compounds: a Pseudopotential configuration interaction and correlation energy density functional study

Michael Dolg, Hermann Stoll, Heinzwerner Preuss

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 932 KB

english, 1992

19

An ab initio characterization of Li+ complexes of benzene, phenol, pyridine and aniline

Toshihiro Fujii, Hiroaki Tokiwa, Hiroshi Ichikawa, Hiroyuki Shinoda

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 900 KB

english, 1992

20

On the improvement of geometric basis sets

R. Custodio, J.D. Goddard

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.28 MB

english, 1992

21

The energy band structures of acetylene-methylacetylene copolymers: the influence of chemical substitution

Cao Yang, Chen Bo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 526 KB

english, 1992

22

Theoretical study of isomeric clusters of protonated acetone

Viktorya Aviyente, Tereza Vernali

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 597 KB

english, 1992

23

Calculated proton hyperfine coupling values for the tyrosine radical using an AM1/INDO method

Patrick J. O'Malley, A.J. MacFarlane

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 371 KB

english, 1992

24

Structure-activity relationships for some anti-HIV drugs using electric field mapping

Anil Kumar, P.C. Mishra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 929 KB

english, 1992

25

Theoretical interpretation of the gas phase equilibrium of 2-hydroxypyridine/2(1H)-pyridinone

Andrzej Leś, Ludwik Adamowicz, Maciej J. Nowak, Leszek Lapinski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.02 MB

english, 1992

26

Note on a modified Pascal triangle connected with the dimer problem

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 206 KB

english, 1992

27

Author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

File:

PDF, 39 KB

1992

28

Subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 274 KB

english, 1992