Volume 391; Issue 1-2

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Journal of Molecular Structure: THEOCHEM
Volume 391; Issue 1-2

Journal of Molecular Structure: THEOCHEM

Volume 391; Issue 1-2

1

The quadrature discretization method (QDM) in the calculation of the rotational-vibrational transitions in rare gas dimers

Bernie D. Shizgal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 670 KB

english, 1997

2

Peptide models XV. The effect of basis set size increase and electron correlation on selected minima of the ab initio 2D-Ramachandran map of For-Gly-NH2 and For-l-Ala-NH2

G. Endrédi, A. Perczel, O. Farkas, M.A. McAllister, G.I. Csonka, J. Ladik, I.G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 722 KB

english, 1997

3

Electron pairing and chemical bonds. On the accuracy of the electron pair model of chemical bond

Robert Ponec, Filip Uhlik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 869 KB

english, 1997

4

Structure and isomerization of α-phenylcinnamic acid stereoisomers — reaction pathway and transition-state structure by semiempirical methods

Gy. Tasi, I. Pálinkó, T. Körtvélyesi, L. Nyerges

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 266 KB

english, 1997

5

Rotation and inversion barriers in N-methylmethanesulfonamide from ab initio calculations

Jochen Heyd, Walter Thiel, Wolfgang Weber

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 358 KB

english, 1997

6

Ab initio study of the molecular structure and photoelectron spectra of caged monoamines and diamines

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 779 KB

english, 1997

7

Ionization energies and electron affinities of some steroids calculated with the semiempirical HAM/3 method

Yuji Takahata, Rosana Vendrame

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 681 KB

english, 1997

8

The molecular structure of pentasila and pentagerma [I.I.I] propellanes from relativistic self-interaction corrected density functional theory with Vosko-Wilk and Nusair correlation: the LSD-SIC-VWN-R theory

N. Gallego-Planas, M.A. Whitehead

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 730 KB

english, 1997

9

Four-component Dirac-Hartree-Fock equations for solids; generalization of the relativistic Hartree-Fock equations

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 1.06 MB

english, 1997

10

Computation of the heats of formation of cyclopropane and cyclobutane derivatives using density functional theory methods

Branko S. Jursic

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 699 KB

english, 1997

11

Theoretical study on the conformations of 3-tigloyl-azadirachtol and azadirachtin derivatives

Héctor A. Baldoni, Ricardo D. Enriz, Esteban A. Jáuregui, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 831 KB

english, 1997

12

Lewis bond order for some controversial canonical molecular orbitals

Tse-Chiang Chang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 572 KB

english, 1997

13

Computer representation and generation of possible pathways for thermal decomposition reactions of organic compounds

Aleksei A. Porollo, Dmitry E. Lushnikov, Tatyana S. Pivina, Victor P. Ivshin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 758 KB

english, 1997

14

Semiempirical determination of torsional potentials and electronic properties of bithiophene, terthiophene and 3′,4′-dihexyl-2,2′:5′,2″-terthiophene in their ground and first excited singlet and triplet electronic states

Michel Belletête, Nicolas Di Cèsare, Mario Leclerc, Gilles Durocher

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 1.30 MB

english, 1997

15

Push-pull substitution evidently does not stabilize the oxirene system: an AM1 and ab initio study

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 794 KB

english, 1997

16

Structures and stabilities of C60(OH)6 and C60(OH)12 fullerenols

Bo-Cheng Wang, Chang-Yuan Cheng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 584 KB

english, 1997

17

Static electronic and vibrational polarizabilities of poly(dimethylsilane) chains

Benoît Champagne, Éric A. Perpète, Jean-Marie André

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 650 KB

english, 1997

18

An ab initio study of dimethyl sulfoxide and its adducts with H2O, HCl and OH−

Luminiţa C. Jitariu, Craig Wilson, David M. Hirst

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 442 KB

english, 1997

19

Determination of essential single bonds in hexagon-shaped polyhex subgraphs

Tetsuo Morikawa

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 391 KB

english, 1997

20

Multicenter bonds, bond valence and bond charge apportionment

Myriam Segre de Giambiagi, Mario Giambiagi, Marcelo de Souza Fortes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 840 KB

english, 1997

21

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 42 KB

english, 1997