Volume 487; Issue 1-2

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Journal of Molecular Structure: THEOCHEM
Volume 487; Issue 1-2

Journal of Molecular Structure: THEOCHEM

Volume 487; Issue 1-2

1

Preface

Jerzy Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 35 KB

english, 1999

2

A systematic study of Hornbeck Molnar ionization involving Rydberg alkali atoms

A. Kumar, B.C. Saha, C.A. Weatherford, S.K. Verma

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 183 KB

english, 1999

3

State selective capture cross sections in slow collisions of fully and partially stripped ions with the molecular hydrogen: a progress report

B.C Saha, A Kumar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 475 KB

english, 1999

4

Theoretical density functional and ab initio computational study of different types of hydrogen-bonding

A Dkhissi, L Houben, R Ramaekers, L Adamowicz, G Maes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 102 KB

english, 1999

5

Ab initio effective core potential study of equatorially coordinated uranyl species: effect of hydration to the calculated properties

S. Tsushima, A. Suzuki

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 118 KB

english, 1999

6

Determination of the bond length alternation of polyacetylene, polydiacetylene and polybutatriene from MP2 oligomeric investigations

E.A Perpète, B Champagne

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 92 KB

english, 1999

7

A theoretical investigation of tautomeric equilibria and proton transfer in isolated and monohydrated cytosine and isocytosine molecules

L. Gorb, Y. Podolyan, J. Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 132 KB

english, 1999

8

Novel theoretical approaches to small-angle electron scattering

Z Felfli, D Bessis, A Msezane

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 250 KB

english, 1999

9

Delta function calculations using variational Monte Carlo

S.A. Alexander, R.L. Coldwell

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 84 KB

english, 1999

10

Determination of spectroscopic constants and anharmonic force-fields for HOCl and DOCl using scaled external correlation

H. Zhang, B. Ramachandran, J. Senekowitsch, R.E. Wyatt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 106 KB

english, 1999

11

Ab initio molecular orbital study of the conformational energies of 3-alkyltetrahydro-2H-pyrans

F. Freeman, M.L. Kasner, W.J. Hehre

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 599 KB

english, 1999

12

Specific solvation effects on the structures and properties of Watson–Crick and reverse Watson–Crick isocytosine–cytosine and guanine–cytosine base pairs: a theoretical ab initio study

N.U Zhanpeisov, J Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 414 KB

english, 1999

13

Molecular dynamics simulation of the temperature-dependent behavior of solid copper

H.E Alper, P Politzer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 206 KB

english, 1999

14

Computational studies of intramolecular hydrogen-bonding interactions and proton transfer in the tautomers of 1,4-dihydroxy-5,8-naphthoquinone imine: a model for 5-iminoduanomycin

Y.H. Mariam, L. Chantranupong, J. Niles

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 324 KB

english, 1999

15

Comparison of calculated hydrocarbon strain energies using ab initio and composite methods

J.E Walker, P.A Adamson, S.R Davis

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 79 KB

english, 1999

16

Quantum dynamical studies of H3

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 363 KB

english, 1999

17

Complete basis set and ab initio computational study of hydronium ion addition to ethylene as an example of acid interactions with unsaturated hydrocarbons

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 177 KB

english, 1999

18

The Cr2 molecule: some perspectives

E.J. Thomas III, J.S. Murray, C.J. O'Connor, P. Politzer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 77 KB

english, 1999

19

Theoretical investigations on closed-shell silicon clusters doped with Cu atoms

F Hagelberg, I Yanov, J Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 263 KB

english, 1999

20

Density functional theory and complete basis set ab initio evaluation of proton affinity for some selected chemical systems

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 89 KB

english, 1999

21

Ring strain in the oxazetidines

D.H Magers, S.R Davis

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 72 KB

english, 1999