Volume 287; Issue none

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Journal of Molecular Structure: THEOCHEM
Volume 287; Issue none

Journal of Molecular Structure: THEOCHEM

Volume 287; Issue none

1

Editorial

YvesG. Smeyers, EduardoV. Ludeña, W.J. Orville-Thomas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 84 KB

english, 1993

2

Formulation of N- and v-representable density functional theory: Part 6. Fractional occupation numbers

Eugene S. Kryachko, Eduardo V. Ludeña

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 712 KB

english, 1993

3

Local density expressions for the correlation energy of atoms

R.L. Boada, J.E. Maldonado, V.V. Karasiov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 321 KB

english, 1993

4

Dimensional scaling of local pseudopotentials

Osvaldo Goscinski, Lotten Hägg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 385 KB

english, 1993

5

Topological connection between the hydrogen atom and a non-linear field in four dimensions

Julio Marañón

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 370 KB

english, 1993

6

Hypervirial perturbative method and periodic boundary conditions

Francisco M. Fernández, Eduarde A. Castro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 392 KB

english, 1993

7

Exchange energy functional from a Pauli correlationfactor model

Patricio Fuentealba

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 320 KB

english, 1993

8

Application of orbital momentum properties to the analysis of the quality of basis sets

J.M. Garcia de la Vega, B. Miguel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 616 KB

english, 1993

9

A criterion for determining a finite basis set for calculating potential energy curves and surfaces

L. Lain, A. Torre, M. Reguero, C. Valdemoro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 536 KB

english, 1993

10

The half-projected Hartree-Fock method: some new aspects

O. Castaño, Y.G. Smeyers, M.-B. Ruiz, A. Hernández-Laguna, V. Botella-Olcina, P. Fernández-Serra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 535 KB

english, 1993

11

Calculation of the dimension of full configuration interaction spaces: application to the determination of spectroscopic terms

A. Torre, L. Lain, J. Millan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 332 KB

english, 1993

12

A generalized valence bond + configuration interaction description of the P2O molecule

Solange Regina Blaszkowski, Marco Antonio Chaer Nascimento

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 642 KB

english, 1993

13

Calculation of molecular magnetic properties in the isoelectronic series PH2−, PH3 and PH4+

M.C. Caputo, M.B. Ferraro, R.C. Bochicchio, P. Lazzeretti, M. Malagoli, R. Zanasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 867 KB

english, 1993

14

Ab initio calculations of isotropic hyperfine coupling constants in β-ketoenolyl radicals

Alessandro Fortunelli, Oriano Salvetti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 330 KB

english, 1993

15

The semiempirical challenge for the calculation of molecular hyperpolarizabilities

D. Hammoutene, G. Boucekkine, A. Boucekkine, G. Berthier

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 350 KB

english, 1993

16

Theoretical description of the absorption spectra of solid and liquid benzene

Kaline Coutinho, Sylvio Canuto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 671 KB

english, 1993

17

A spectroscopic study of ground state of lithium hydride with the HPHF model

P. Fernández-Serra, Y.G. Smeyers, A. Galano, G.Delgado Barrio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 311 KB

english, 1993

18

Vibrational spectra and molecular force field of the CF3CN and CF3CCH molecules

Juan Roberto Anacona, Pedro Nelson Alfonzo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 464 KB

english, 1993

19

A comparative analysis of the internal rotation in acetone and trans-dimethylglyoxal: Application to the fundamental frequencies and torsional modes

Yves G. Smeyers, M.Luisa Senent, F.Y.Javier Peñalver, David C. Moule

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 794 KB

english, 1993

20

An ab initio study of the tautomeric equilibria of the N-oxides of hydroxypyridines in the vapour phase

Gianfranco La Manna, Franco Biondi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 205 KB

english, 1993

21

An AM1 study of the molecules of [10]annulene and [12]annulene

J.M. Hernando, F. Enríquez, J.J. Quirante

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 528 KB

english, 1993

22

MBPT study of the CO-H2 van der Waals interaction

Mary C. Salazar, Antonio J. Hernández, Geerd H.F. Diercksen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 770 KB

english, 1993

23

An ab initio model potential for the N2 molecule. Application to the study of the N2 … HF complex

José Antonio Mejías Romero, Javier Fernández Sanz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 351 KB

english, 1993

24

Study of intermolecular associations in liquid acetonitrile from ab initio calculations of IR frequencies and intensities

Mireille Defranceschi, Daniel Peeters, Didier Mathieu, Joseph Delhalle, Gérard Lécayon

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 418 KB

english, 1993

25

Molecular dynamics simulation of the structure of the catalytic system La2O3-γ-Al2O3

Luis Javier Alvarez, Javier Fernández Sanz, Maria José Capitán, José Antonio Odriozola

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 2.13 MB

english, 1993

26

The cluster model configuration interaction approach to the study of chemisorption on metal and semiconductor surfaces

F. Illas, J. Rubio, J.M. Ricart

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 1.11 MB

english, 1993

27

Semiempirical molecular orbital theory: Parameterization of the MINDO/SR method for the first transition metal series

Leonardo J. Rodríguez, Fernando Ruette

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 429 KB

english, 1993

28

Conformational equilibria of 5-substituted 1,3-dioxanes. study of solvent effects

G. Apaydin, T. Varnali, V. Aviyente, M.F. Ruiz-L'opez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 577 KB

english, 1993

29

Electrostatic solvent effect on the ketene-imine cycloaddition reaction

X. Assfeld, J.A. Sordo, J. González, M.F. Ruiz-López, T.L. Sordo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 540 KB

english, 1993

30

Theoretical calculation of the reaction mechanism between ammonia and formaldehyde

Edgar Ospina, Jose Luis Villaveces

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 843 KB

english, 1993

31

The σ-bond oxidative addition from the perspective of the localized reactant configuration approach

Luis Rincón, Mirixa Boves

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 346 KB

english, 1993

32

Importance of the excited states of transition metal atoms for catalytic and photocatalytic processe

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 834 KB

english, 1993

33

Nucleophilic attack on the cyano group: a description in terms of the laplacian of the molecular charge density

Yosslen Aray, Juan Murgich

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 1.05 MB

english, 1993

34

Density functional study of the structure and some decomposition reactions of the dinitramide anion N(NO2)2−

Peter Politzer, Jorge M. Seminario, Monica C. Concha, Paul C. Redfern

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 425 KB

english, 1993

35

Theoretical study of the spectroscopic and conducting properties of 4,4'-bipyridine and its protonated and reduced species

Reinaldo Pis Diez, Alicia H. Jubert, Emilce Ottavianelli

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 579 KB

english, 1993

36

Laser-enhanced Lyα emission from H+Li(2pm) collisions

P. Salas, P. Wahnón

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 294 KB

english, 1993

37

Theoretical study in vacuo of the first step of the reversible aldol cleavage catalyzed by aldolase from rabbit muscle

Giuliano Alagona, Caterina Ghio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 590 KB

english, 1993

38

Modelling nucleophilic attack on β-lactam antibiotics. A PM3 study

Y.G. Smeyers, A. Hernández-Laguna, R. González-Jonte

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 593 KB

english, 1993

39

An AM1 analysis of hydrogen bonds in the TOPA quinone cofactor of amine oxidases

M. Bossa, M. Brahimi, G.O. Morpurgo, L. Morpurgo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 309 KB

english, 1993

40

Cationic exchange in porous media: effect of the pH

Juan C. Villegas-Febres, Wilmer Olivares

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 496 KB

english, 1993

41

Variational calculations for enclosed quantum systems within soft spheroidal boxes: the case of H, H+2 and HeH2+

J.L. Marin, Gerardo Muñoz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 315 KB

english, 1993

42

Author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

File:

PDF, 56 KB

1993

43

Subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 221 KB

english, 1993