Volume 426; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 426; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 426; Issue 1-3

1

Preface

Yves Gabriel Smeyers, Alfonso Hernández-Laguna

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 81 KB

english, 1998

2

A geometric analysis of the Schrödinger equation

Serafin Fraga, Eric S. Fraga

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 627 KB

english, 1998

3

Algebraic relations between Dyson and Liouvillian self-energy field approaches

Roberto C. Bochicchio, Horacio Grinberg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 654 KB

english, 1998

4

Identification of new resonances in non-degenerate four-wave mixing spectroscopy

J.L. Paz, M.C. Bessega, A.J. Hernández

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 650 KB

english, 1998

5

Representation of the spin operator in the spin-free second quantized approach

A. Torre, L. Lain

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 319 KB

english, 1998

6

The influence of basis sets in the calculations of momentum expectation values for diatomic molecules

JoséM.García de la Vega, Beatriz Miguel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 713 KB

english, 1998

7

Traces of Hamiltonian powers in N-electron model spaces

L. Lain, A. Torre

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 444 KB

english, 1998

8

Comparison between ab initio and density functional calculations in the reaction O+(4S) + H2(1∑g+) → OH+(3∑−) + H(2S)

Federico Moscardó, Angel J. Pérez-Jiménez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 411 KB

english, 1998

9

Test study on the excitation spectra of the COH2 van der Waals molecule

Mary C. Salazar, JoséL. Paz, Antonio J. Hernández

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 562 KB

english, 1998

10

The ab initio model potential method. Relativistic Wood-Boring valence spin-orbit potentials and spin-orbit-corrected basis sets from B(Z = 5) to Ba(Z = 56)

Marcos Casarrubios, Luis Seijo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 1.16 MB

english, 1998

11

Analytic atomic electron densities in molecular self-similarity measures and electrostatic potentials

V. Botella, L.F. Pacios

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 946 KB

english, 1998

12

Density functional studies of compounds involved in atmospheric chemistry: nitrogen oxides

P. Aplincourt, F. Bohr, M.F. Ruiz-Lopez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 844 KB

english, 1998

13

Interacting induced dipoles polarization model for molecular polarizabilities: application to benzothiazole (A)-benzobisthiazole (B) oligomers AB13A

F. Torrens, J. Sánchez-Marín, I. Nebot-Gil

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 976 KB

english, 1998

14

Vicinal carbon-proton coupling constants. Angular dependence and fluorine substituent effects

J.San Fabián, J. Guilleme, E. Diez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 1.38 MB

english, 1998

15

Probability density distributions in phase space

F.J. Arranz, F. Borondo, R.M. Benito

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 638 KB

english, 1998

16

Benzoannulated quinone-type electron acceptors: evolution of the molecular and electronic structures upon reduction

Rafael Viruela, Pedro M. Viruela, E. Ortí

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 824 KB

english, 1998

17

Dynamical and spectroscopic study of internal rotation in formic, thiolformic, thionformic and dithioformic acids using a reduced potential model

Y.G. Smeyers, M. Villa, G.I. Cárdenas-Jirón, A. Toro-Labbé

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 743 KB

english, 1998

18

Second-order density functional calculations of the MgFH potential energy surface

Virgilio Sanz, Alfredo Aguado, Miguel Paniagua

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 441 KB

english, 1998

19

On the nature of the interaction in donor-acceptor van der Waals complexes: BH3…CO, BF3…CO, BH3…NH3 and BF3…NH3

V.M. Rayón, J.A. Sordo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 628 KB

english, 1998

20

A mean field approach that combines quantum mechanics and molecular dynamics simulation: the water molecule in liquid water

M.L.Sanchez Mendoza, M.A. Aguilar, F.J.Olivares del Valle

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 920 KB

english, 1998

21

Solvent and vibrational effects on molecular electric properties. Static and dynamic polarizability and hyperpolarizabilities of urea in water

Benedetta Mennucci, Roberto Cammi, Maurizio Cossi, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 681 KB

english, 1998

22

A PM3 theoretical study of the adsorption and dissociation of water on MgO surfaces

A.L. Almeida, J.B.L. Martins, C.A. Taft, E. Longo, J. Andres, S.K. Lie

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 623 KB

english, 1998

23

Local density calculation of structural properties and cohesive energy for ScPO4, YPO4 and the apatite Ca10(PO4)6F2

V. Louis-Achille, L. De Windt, M. Defranceschi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 592 KB

english, 1998

24

Computational investigations of the liquid lithium/(LiCl-KCl eutectic melt) interface

Pascal Hébant, Gérard S. Picard

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 646 KB

english, 1998

25

Ab initio perturbed ion description of the equation of state and a high pressure phase transition of Al2O3

R. Franco, J.M. Recio, L. Pueyo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 695 KB

english, 1998

26

Total energy pseudopotential calculation in local density approximation for BPO4

V. Louis-Achille, L.De Windt, M. Defranceschi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 629 KB

english, 1998

27

The mechanism of Ziegler-Natta polymerization of 4-methyl-1,3-pentadiene: a theoretical study of the coordination step

Roberto Improta, Carmine Garzillo, Andrea Peluso

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 567 KB

english, 1998

28

The tandem Diels-Alder reaction between acetylenedicarboxyaldehyde and N,N'-dipyrrolylmethane. An ab initio study of the molecular mechanisms

Luis R. Domingo, M.Teresa Picher, Manuel Arnó, Juan Andrés, Vicent S. Safont

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 455 KB

english, 1998

29

A theoretical study of the addition of CH3MgCl to chiral α-alkoxy carbonyl compounds

Vicent S. Safont, Vicente Moliner, Mónica Oliva, Raquel Castillo, L.R. Domingo, Juan Andrés

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 1011 KB

english, 1998

30

A density functional theory analysis of the gas and solution phase isomerization reactions of MCN, (M = H, Li, Na) systems

R. Contreras, V.S. Safont, P. Pérez, J. Andrés, V. Moliner, O. Tapia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 976 KB

english, 1998

31

A PM3 semiempirical study of the molecular mechanism for the Favorskii rearrangement of the α-chlorocyclobutanone

R. Castillo, V. Moliner, V.S. Safont, M. Oliva, J. Andrés

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 672 KB

english, 1998

32

Hydrogen bonding effects in quantum mechanical fore fields of pyrimidine bases: uracil

A. Aamouche, G. Berthier, B. Cadioli, E. Gallinella, M. Ghomi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 449 KB

english, 1998

33

Alkaline hydrolysis of N-methylazetidin-2-one. Hydration effects

J. Frau, J. Donoso, F. Muñoz, B. Vilanova, F.García Blanco

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 675 KB

english, 1998

34

Ab initio study of β-lactam compounds: acidic hydrolysis

M. Coll, J. Frau, J. Donoso, F. Muñoz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 500 KB

english, 1998

35

The Solvent-Excluding Surface as a descriptor of ionic channels: Gramicidin-A

Juan Luis Pascual-Ahuir, Estanislao Silla, Iñaki Tuñón

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 643 KB

english, 1998

36

Stability of a constrained peptide-based antagonist of neurokinin A, as described by ab initio, semiempirical and empirical calculations

Giuliano Alagona, Caterina Ghio, Susanna Monti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 781 KB

english, 1998

37

PM3 study of the electronic spectra of some substituted aminocoumarins

Carmine Garzillo, Roberto Improta, Andrea Peluso

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 736 KB

english, 1998

38

Electronic structure of π-allyl-Pd(II) chloride dimer and Pd2X4 (X = Cl,Br,I) model systems: a RHF and density functional theory study

Jaouad El-Bahraoui, Jose Molina Molina, Dolores Portal Olea

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 716 KB

english, 1998

39

Theoretical approach to the photodissociation of CCl32+1

Emilio San Fabián, JoséM.García de la Vega

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 622 KB

english, 1998

40

Author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

File:

PDF, 51 KB

1998

41

Subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 429 KB

english, 1998

42

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

File:

PDF, 41 KB

1998

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