Volume 90; Issue none

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Journal of Molecular Structure
Volume 90; Issue none

Journal of Molecular Structure

Volume 90; Issue none

1

Editorial Board

Journal:

Journal of Molecular Structure

Year:

1982

File:

PDF, 46 KB

1982

2

A theoretical study of the conformational behaviour of the S-methyl ester of dithiocarbazic acid

A. Amore-Bonapasta, C. Battistoni, A. Lapiccirella, E. Paparazzo

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 384 KB

english, 1982

3

Use of measures of partial distance for recognizing polymethinic building blocks in organic molecules

A. Mehlhorn, F. Fratev, V. Monev

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 627 KB

english, 1982

4

The periodicity of diatomic molecules

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 760 KB

english, 1982

5

Geometries and stabilities of halo(sulphido) borons and their isomers

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 358 KB

english, 1982

6

Investigation of charge separation in dicyclopentadienyl complexes of metals by theoretical analysis of infrared intensities

V.T. Aleksanyan, I.I. Greenwald

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 961 KB

english, 1982

7

Potential energy curves and bond dissociation energy of Yi

R.R. Reddy, T.V.R. Rao

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 286 KB

english, 1982

8

Theoretical study of the chalcogen—Carbon coupling constants in the chalcogen heterocyclopentadienes

V. Galasso, M.L. Martin, M. Trierweiler, F. Fringuelli, A. Taticchi

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 446 KB

english, 1982

9

Non-empirical and mndo study of the geometry and electronic structure of H2XO radicals

Vincenzo Barone, Pier Luigi Cristinziano, Francesco Lelj, Annalisa Pastore, Nino Russo

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 411 KB

english, 1982

10

Quantum chemical investigations of the conformational structure of protonated 2,2'-bipyridine

R. Benedix, P. Birner, H. Hennig

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 300 KB

english, 1982

11

INDO-RHF-CI calculations of the spin-density distribution in small π and σ-radicals including all singly and doubly excited configurations

Reinhard Vetter, Wilfried Kühnel, Erhard Gey

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 672 KB

english, 1982

12

Theoretical investigations of the interaction of acetone with a sodium ion

Th. Weller, R. Lochmann, W. Meiler, H.-J. Köhler

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 454 KB

english, 1982

13

Electrooptical parameters and polar tensors of some XY3 type molecules

K. Ramaswamy, R. Balasubramanian

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 512 KB

english, 1982

14

AB initio calculations of the molecular structures and the electronic properties of sulphur-containing compounds Part I. Sulphido borons; RBS (R  H, CH3, NH2, OH, F and CI)

Tae-Kyu Ha, M.-T. Nguyen, L.G. Vanquickenborne

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 454 KB

english, 1982

15

AB initio calculations of the molecular structures and the electronic properties of sulphur-containing compounds Part II. Thiocarbonyls; RHCS (RH, CH3, NH2 and OH)

Tae-Kyu Ha, M.-T. Nguyen, L.G. Vanquickenborne

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 455 KB

english, 1982

16

Application of the resolvents of some simple linear operators to the study of local vibrations and local electronic states in one-dimensional chains

Peter Karadakov, Obis Castaño

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 623 KB

english, 1982

17

On the structure of micro emulsions

M.C. Somasekhara Reddy, A.K. Murthy

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 180 KB

english, 1982

18

A simple model for the electronic structure of oxocarbon dianions

Albert Moyano, Fèlix Serratosa

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 353 KB

english, 1982

19

Molecular orbital analysis of the catalytic process of serine proteinases: Effect of environment on protonation of the histidine aspartate diad of subtilisin

G. Náray-szabó, A. Kapur, P.G. Mezey, L. Polgár

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 1.07 MB

english, 1982

20

Molecular fragmentations: Part XI. Mass spectral fragmentation of dimethylberyllium, trimethylboron and trimethylaluminium

James R. Bews, Christopher Glidewell

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 885 KB

english, 1982

21

Conformation of bicyclo[n.1.0] derivatives: Part 4. bicycloalkenes and bicyclic methylenecyclopropanes

Giorgio Favini, Manuela Sottocornola, Roberto Todeschini

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 638 KB

english, 1982

22

MNDO study of some cage molecules related to hexamethylenetetramine

Wing-Kwong Ip, Wai-Kee Li, Thomas C.W. Mak

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 361 KB

english, 1982

23

A quantitative analysis of the factors controlling the structure of AH2 and AH3 molecules

F. Bernardi, A. Bottoni, M. Taddei

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 297 KB

english, 1982

24

An extended version of Boyd's force field method applicable to heteroatomic molecules: Part 1. Adenine and uracil

A.W. Espinosa-Müller, A.N. Bravo

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 906 KB

english, 1982

25

An extended version of Boyd's force field method applicable to heteroatomic molecules: Part 2. L-Valine, DL-serine and L-threonine

A.W. Espinosa-Müller, A.N. Bravo

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 441 KB

english, 1982

26

An extended version of boyd's force field method applicable to heteroatomic molecules.: Part 3. glycine, D-isoleucine and DL -norleucine

A.W. Espinosa-Müller, A.N. Bravo

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 382 KB

english, 1982

27

The force field of carbon suboxide

A.S.N. Murthy, Shoba Ranganathan

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 528 KB

english, 1982

28

Isomerism and adduct formation in the hector's base series: A MNDO study of model compounds

Alastair F. Cuthbertson, Christopher Glidewell

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 901 KB

english, 1982

29

Calculation of IR- and Raman-active vibrations of hexacyano complexes of FeII, CoIII, MnII, CrIII, VII

O. Zakharieva-Pencheva, V.A. Dementiev

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 552 KB

english, 1982

30

Theoretische untersuchungen zum absorptions- und lumineszenzverhalten substituierter aromatischer verbindungen

Journal:

Journal of Molecular Structure

Year:

1982

Language:

german

File:

PDF, 1.04 MB

german, 1982

31

A theoretical study of the chelation complex comprising formate ions, calcium ion and water of hydration

K.E. Gottschalk, R.G. Hiskey, L.G. Pedersen, K.A. Koehler

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 314 KB

english, 1982

32

Theoretical studies on the interaction of fluorene derivatives with nucleic acids

Andrzej Sawaryn, Hans Bradaczek

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 558 KB

english, 1982

33

A quantum chemical study of an isogermacrone-type molecule

G.D. Neykov, N.V. Bozhkova, A.S. Orahovats

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 308 KB

english, 1982

34

A comparison of the ham/3 semiempirical method with the mindo/3 and cndo/2 semiempirical methods and the GAUSSIAN 70 ab initio method; a comparison of ionization potential calculations and experimental photoelectron spectra of some imines and diimines

D.C. Frost, W.M. Lau, C.A. McDowell, N.P.C. Westwood

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 871 KB

english, 1982

35

Ab initio studies of structural features not easily amenable to experiment Part 24. Molecular structures and conformational analyses of the methyl esters of formic acid, acetic acid and alanine

C. Van Alsenoy, J.N. Scarsdale, Lothar Schafer

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 426 KB

english, 1982

36

Quantum theory of the structure and bonding in proteins: Part 14. The serine dipeptide

David Peters, Jane Peters

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 1.16 MB

english, 1982

37

Quantum theory of the structure and bonding in proteins: Part 15. The threonine dipeptide

David Peters, Jane Peters

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 986 KB

english, 1982

38

A quantum chemical investigation of CO, NF, SO, CF2 and their combination products

Peter Mathies, Friedrich O. Sladky, Bernd M. Rode

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 424 KB

english, 1982

39

Methoxy group rotation in methoxyethene and methoxybenzene

Martin Klessinger, Andreas Zywietz

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 706 KB

english, 1982

40

Vibronic contributions to the n → π∗ absorption band of cyclopentanone. An ab initio SCF-RPA calculation

J.P. Flament, H.P. Gervais

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 798 KB

english, 1982

41

The solution of the inverse spectroscopic problem for the IR spectra of trans- and cis-hexatrienes

D. Raković, S.A. Stepanyan, L.A. Gribov, Yu.N. Panchenko

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 880 KB

english, 1982

42

Calculation of some 15N and 13C nuclear shielding parameters for some ureas and thioureas

D.J. Reynolds, G.A. Webb, M.L. Martin

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 240 KB

english, 1982

43

The concept of bond order: Part II

Mhairi McLuskie, W. Graham Richards, Robert J. Elliottt

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 138 KB

english, 1982

44

Author index

Journal:

Journal of Molecular Structure

Year:

1982

File:

PDF, 59 KB

1982

45

Subject index

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 281 KB

english, 1982

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