Volume 204; Issue none

Main
Journal of Molecular Structure: THEOCHEM
Volume 204; Issue none

Journal of Molecular Structure: THEOCHEM

Volume 204; Issue none

1

Investigations of the anaesthetic activity of nitrous oxide by quantum-chemical calculations

Joanna Sadlej, Michał Siciński

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 1.27 MB

english, 1990

2

Paramagnetic probe for molecular interactions: Part 4. UHF open-shell SCF study of the interaction of lithium cation with dimethylnitroxide radical

Karol Mia̧skiewicz, Wacław Kołodziejski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 409 KB

english, 1990

3

Ab initio and INDO SCF MO study of monosubstituted hydrazyl radicals

Peter Smith, William H. Donovan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 941 KB

english, 1990

4

A study of the electronic structure and catalytic properties of the Keggin unit (PMo12O40)3−

S.X. Xiao, J. Ji, T.L. Chen, T.X. Cai, G.S. Yan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 594 KB

english, 1990

5

A theoretical potential for the puckering of dibenzo-p-dioxin

Ted Schaefer, Rudy Sebastian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 260 KB

english, 1990

6

Investigation of heteroaromatic nucleophilic substitution reaction

K.J. Szabó, J. Császár

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 842 KB

english, 1990

7

Molecular structure and vibrational treatment of dimethyl sulphide and ethyl methyl sulphide in complexes with hcl: a theoretical study

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 776 KB

english, 1990

8

Rotational barriers adjacent to the CN double bond in methyl and ethylimines

Aliette Cossé-Barbi, Apurba Krishna Bhattacharjee, Jean-Pierre Doucet, Jacques-Émile Dubois

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 803 KB

english, 1990

9

Rotational potential energy functions in ethylchlorosilane,(chloromethyl)methylsilane, and (chloromethyl) chlorosilane: MM2, MNDO, and ab initio calculations

Soo Gyeong Cho, Frank K. Cartledge, Rayomond J. Unwalla, Salvatore Profeta Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 1.59 MB

english, 1990

10

The structure of the CH2O-NH3 system: Part I. Study of configurations

C. Kozmutza, Zs. Ozoróczy, E. Kapuy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 591 KB

english, 1990

11

Conformational analysis of an O(AB)4 model for moieties with S4(4̄) symmetry

F.H. Cano, J. Fayos, C. Foces-Foces

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 574 KB

english, 1990

12

Alkyl and acyl substituent effects on nitrenium ion stabilities: Ab initio molecular orbital calculations

George P. Ford, P.S. Herman

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 619 KB

english, 1990

13

1,3-Diphosphabicyclo[1.1.1]pentane dication: theoretical evidence for an inverted phosphorus atom

Steven M. Bachrach

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 385 KB

english, 1990

14

An ab initio study of the conformation and intramolecular proton transfer in the enol form of acetylacetone

Miguel A. Rios, Jesús Rodríguez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 442 KB

english, 1990

15

Electronic and vibrational properties of ONNO2 and ONNSO

S.A. Maluendes, A.H. Jubert, E.A. Castro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 442 KB

english, 1990

16

Mechanical and electrical anharmonicities in the hydrogen cyanide hydrogen-bonded clusters

Wagner B. De Almeida, Alan Hinchliffe

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 978 KB

english, 1990

17

Energy hypersurface for HCN dimer: Problems in choosing the configuration space R

Wagner B. De Almeida, Alan Hinchliffe

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 1.72 MB

english, 1990

18

Ab initio charge distributions in half-cage compounds

Peter Rudolf Seidl, Kátia Z. Leal, José Walkimar De M. Carneiro, José Glauco R. Tostes, C.A. Taft, Brian L. Hammond, W.A. Lester Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 637 KB

english, 1990

19

The vinylcyclopropane rearrangement: An AM1 study

J.J. Quirante, F. Enriquez, J.M. Hernando

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 485 KB

english, 1990

20

Study of the interconversion of the isomers of 14-annulene by the AM1 method

J.M. Hernando, J.J. Quirante, F. Enriquez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 446 KB

english, 1990

21

Ab initio studies of structural features not easily amenable to experiment: Part 67. The 4-21G optimized structure of a novel cage dimer, C22H24, and comparison with its crystal structure

Khamis Siam, Christian Van Alsenoy, Krzysztof Wolinski, Lothar Schafer, Alan P. Marchand, Pei-Wen Jin, Mahendra N. Deshpande

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 615 KB

english, 1990

22

A gradient ab initio study of the geometrical trends of 1,2-dioxocyclopentane and other cyclic peroxides

Luis Carballeira, Ricardo A. Masquera, Miguel A. Ríos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 542 KB

english, 1990

23

A model for the elementary prediction of the angular geometries of van der Waals dimers

Valeroi Magnasco, Camilla Costa, Giuseppe Figari

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 965 KB

english, 1990

24

Ab initio study of the disulphide bond: Part 2. The change in atomic distance between sulphur atoms on the reduction of disulphide to dithiol

Mitsuo Honda, Masahiro Tajima

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 314 KB

english, 1990

25

An appraisal of solvation effects on chemical functional groups: The amidic and the esteric linkages

Giuliano Alagona, Caterina Ghio, Juan Igual, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 1.94 MB

english, 1990

26

AB initio study on the electronic structures of carbonyl oxides

Cao Yang, Wang You-Liang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 368 KB

english, 1990

27

AB initio calculations of structural features not easily amenable to experiment: Part 68. Structural trends in some substituted nitriles and acetylenes

Khamis Siam, Marwan Dakkouri, John D. Ewbank, Lothar Schäfer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 585 KB

english, 1990

28

Conformation of cyclodipeptides. factor analysis: a convenient tool for simplifying conformational studies of condensed poly-ring systems: prolyltype cyclopeptides

St. Ołdziej, P. Dokurno, B. Liberek, A.S. Kołodziejczyk, J. Ciarkowski, M. Gdaniec

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 1.44 MB

english, 1990

29

Non-empirical cluster-model study of the relaxation of (111) surfaces of C, Si, Ge

Vincenzo Barone, Camilla Minichino, Nino Russo, Marirosa Toscano, Francesc Illas, Jaime Rubio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 313 KB

english, 1990

30

Ab initio investigations of the hydrolysis of the carbamate bond

Milan Remko, Steve Scheiner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 269 KB

english, 1990

31

A theoretical study of conformations and rotational barriers in dihydroxybenzenes

Claudio Puebla, Tae-Kyu Ha

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 1.01 MB

english, 1990

32

The influence of water on substituent field effects

Cai Jinfeng, Ronald D. Topsom

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 416 KB

english, 1990

33

Ab initio studies of structural features not easily amenable to experiment: Part 69. Conformational analysis and structural study of cysteine

Lothar Schäfer, Khamis Siam, V.Joseph Klimkowski, John D. Ewbank, Christian Van Alsenoy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 716 KB

english, 1990

34

Theory of phase factors for a one-body potential of arbitrary symmetry

P.M. Kozlowski, N.H. March

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 291 KB

english, 1990

35

Theoretical investigation of lipid peroxidation mechanism

G. Saba, P. Scano, P.A. Sedda, C. Thomson

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 621 KB

english, 1990

36

Topomerization, tautomerization and deprotonation of S2H3⊕

Michel Loos, Jean-Louis Rivail, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 273 KB

english, 1990

37

Ab initio calculation of the structures and properties of molecules : Clifford E. Dykstra, Elsevier, Amsterdam, 1988, pp. 275, price DFl 210.00

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 62 KB

english, 1990

38

Announcement

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 65 KB

english, 1990

39

Announcement

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

File:

PDF, 37 KB

1990

40

Author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

File:

PDF, 57 KB

1990

41

Subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 135 KB

english, 1990