Volume 2; Issue 1

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Electronic Journal of Theoretical Chemistry
Volume 2; Issue 1

Electronic Journal of Theoretical Chemistry

Volume 2; Issue 1

1

Ab initio study of the static dipole polarizability of neutral and charged naphthalene

H. J. S. Machado, A. Hinchliffe

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 85 KB

english, 1997

2

A scaled quantum mechanical force field for hexachlorocyclotriphosphazene trimer (NPCl2)3

A. Elass, G. Vergoten, P. Dhamelincourt, R. Becquet, R. De Jaeger

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 142 KB

english, 1997

3

A scaled quantum mechanical force field for hexachlorocyclophosphazene trimer (NPCl2)3. Force field transferability to the octachlorocyclophosphazene tetramer (NPCl2)4 and the decachlorocyclophosphazene pentamer (NPCl2)5

A. Elass, G. Vergoten, P. Dhamelincourt, R. Becquet

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 201 KB

english, 1997

4

The prediction of the 11B NMR signal positions of trigonal boranes using statistical methods

J. R. Nanney, R. E. Jetton, C. A. L. Mahaffy

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 175 KB

english, 1997

5

Alkaline and acidic hydrolysis of the β-lactam ring

J. Frau, M. Coll, J. Donoso, F. Muñoz, B. Vilanova, F. García-Blanco

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 168 KB

english, 1997

6

A theoretical study using ab initio triple-zeta basis sets of some mesoionic compounds

J. W. Wiench, L. Stefaniak, A. Tabaszewska, G. A. Webb

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 102 KB

english, 1997

7

Explicit formulae for integrals of s and p type GTFs

C. A Baxter, D. B Cook

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 57 KB

english, 1997

8

Ionic to covalent bonding: a density functional theory study of linear and bent X2Y3 monomers (X = B, Al, Ga, In; Y = O, S, Se)

E. D. Jemmis, K. T. Giju, J. Leszczynski

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 129 KB

english, 1997

9

Ab initio study on fullerene C44 and its hydrogenates

M. Lin, M. Chen, Q. Zhang, Y.-N. Chiu, S.-T. Lai

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 198 KB

english, 1997

10

A quantum mechanical force field for amidocyano-pyridinium methylide. Force field transferability to the cycloimmonium ylides

Y. Karzazi, G. Vergoten, G. Surpateanu

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 104 KB

english, 1997

11

First principles prediction of crystal structures of CO2

N. Tajima, S. Tsuzuki, K. Tanabe, K. Aoki, T. Hirano

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 133 KB

english, 1997

12

Solids modeled by ab initio crystal field methods. Part 14. Structure of four polymorphic forms of sulfapyridine

K. Franckaerts, A. Peeters, A. T. H. Lenstra, C. Van Alsenoy

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 120 KB

english, 1997

13

Molecular conformations and intramolecular hydrogen bonding of 3-formylmalondialdehyde and 3-formylacetylacetone. An ab initio study

G. Buemi, F. Zuccarello

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 151 KB

english, 1997

14

Vicinal ring H/H Coupling Constants of γ-lactones containing two hydroxyl groups

I. Dinarés, A. Entrena, C. Jaime, C. Segura, J. Font

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 79 KB

english, 1997

15

Interactions of C2H2 and HCN with ground-state atoms from hydrogen to argon

S. Hoshino, K. Ohno

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 600 KB

english, 1997

16

On the performance of local coupled cluster theory at the complete basis set limit

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 46 KB

english, 1997

17

Conformational investigations of two diastereoisomers of the tripeptide Nα-Z-Nϵ-Bz-Lys-Ala-Sar-OBzl. 1. Molecular dynamics simulations using the AMBER and the SPASIBA force fields

P. Chavatte, P. Lagant, J. P. Henichart, D. Lesieur, G. Vergoten

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 154 KB

english, 1997

18

Conformational investigations of two diastereoisomers of the tripeptide Nα-Z-Nϵ-Bz-Lys-Ala-Sar-OBzl. 2. Infrared and Raman studies and normal modes analysis

P. Chavatte, P. Lagant, J. P. Henichart, D. Lesieur, G. Vergoten

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 120 KB

english, 1997

19

Symmetry-polarized unresticted Hartree-Fock approach to transition metals in solids

E. G Noda, V. S Goroshkov

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 535 KB

english, 1997

20

Theoretical study of the stable C2 and Cs symmetry isomers of urea

M. Spoliti, A. Pieretti, L. Bencivenni, N. Sanna

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 133 KB

english, 1997

21

Solids modeled by ab initio crystal field methods. Part 16: An ab initio study of the geometry of 2-(2-methyl-3-chloroanilino) nicotinic acid: gas phase and solid state calculations

K. Franckaerts, A. Peeters, A. T. H. Lenstra, C. Van Alsenoy

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 125 KB

english, 1997

22

Theoretical study on rotational barriers of 1,3-dipoles and mechanisms of 1,3-dipolar reactions

Y. Yoshioka, D. Yamaki, S. Kiribayashi, T. Tsunesada, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 220 KB

english, 1997

23

Theoretical study on electronic structures of oxygenated dipoles and mechanisms of ozonolysis reactions

Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno, I. Saito

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 202 KB

english, 1997

24

Density functional studies of molecular polarizabilities Part 3: ethene, buta-1,3-diene and hexa-1,3,5-triene

A. Hinchliffe, H. J. Soscún-M

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 81 KB

english, 1997

25

CS Chem3D Pro 3.5 and CS MOPAC Pro (Mac and Windows) UK

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 198 KB

english, 1997

26

Metal-ligand interactions of the Cu-NO complex at the ground and low-lying excited states: an ab initio MO study

H. Tachikawa, T. Iyama, T. Hamabayashi

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 63 KB

english, 1997

27

Modulating force constants in molecular springs

M. Jalaie, S. Weatherhead, K. B. Lipkowitz, D Robertson

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 65 KB

english, 1997

28

CD-ROM Version 1.0, Tables of Integrals, Series and Products, Fifth Edition by I.S. Gradshteyn and I.M. Ryzhik edited by Alan Jeffery. Academic Press (1996) price $79.95

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 72 KB

english, 1997

29

Density functional studies of molecular polarizabilities. Part 5: cyclopropane and related compounds (cyclo-C2H4XHη where XHη = BH, AlH, GaH, CH2, SiH2, GeH2, NH, PH, AsH, O, S and Se)

A. Hinchliffe, H. J. S. Machado

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 103 KB

english, 1997

30

A density functional theory derived force field for the dicyano-pyridinium methylide

Y. Karzazi, G. Vergoten, G. Surpateanu

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 99 KB

english, 1997

31

A comparative X-Ray diffraction study and MO AM1 semi-empirical calculations on the 1-carbethoxymethyl-4 triazolium-4′nitrobenzoyl-2″,3″,4″ trinitrophenyl methylide

Y. Karzazi, G. Surpateanu, G. Vergoten

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 121 KB

english, 1997

32

The theoretical basis of electronegativity

J. C. A. Boeyens, J. du Toit

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 128 KB

english, 1997

33

Importance of steric effect on the hydrogen bond strength of malondialdehyde and acetylacetone 3-substituted derivatives. An ab initio study

G. Buemi, F. Zuccarello

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 145 KB

english, 1997

34

Density functional studies of molecular polarizabilities Part 4: the C10H8 molecules azulene, fulvalene and napthalene

A. Hinchliffe, J. J. Perez, H. J. S. Machado

Journal:

Electronic Journal of Theoretical Chemistry

Year:

1997

Language:

english

File:

PDF, 108 KB

english, 1997

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