Volume 539; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 539; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 539; Issue 1-3

1

Preface

Y.G. Smeyers, M.A.Chaer Nascimento

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 40 KB

english, 2001

2

Second-order distorted-wave study for elastic electron scattering by hydrogen molecule

A.M. Machado, M.-T. Lee

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 151 KB

english, 2001

3

Some considerations about Dirac–Fock calculations

A. Canal Neto, P.R. Librelon, E.P. Muniz, F.E. Jorge, R. Colistete Júnior

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 82 KB

english, 2001

4

On the improvement of compact basis sets by approximated integral transforms

J. Murilo dos Santos Trevas, R. Custodio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 185 KB

english, 2001

5

Contracted Gaussian bases for the first-row atoms applied to neutral and charged diatomic molecules

J.C. Pinheiro, M. Trsic, A.B.F. da Silva

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 94 KB

english, 2001

6

Adapted Gaussian basis sets for ions with N≤54

R. Centoducatte, F.E. Jorge, L.T. Peixoto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 100 KB

english, 2001

7

Dynamical effects on the competition between polarons and bipolarons in conjugated polymers

G.M. e Silva, P.H. Acioli

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 485 KB

english, 2001

8

Logical switching with the use of bipolarons in conjugated polymers

C. da Silva Pinheiro, P.H. Acioli, G.M. e Silva

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 985 KB

english, 2001

9

Elastic and excitation cross sections for electron–formaldehyde collisions

A.A. Sobrinho, L.E. Machado, S.E. Michelin, L. Mu-Tao, L.M. Brescansin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 177 KB

english, 2001

10

Chemometric analysis of nonlinear optical chromophores structure and thermal stability

L. Jansen de O. Figueiredo, F.M.S. Garrido

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 234 KB

english, 2001

11

Factorial design analysis of the effects of wave function modifications on infrared intensity parameters

J.B.P. da Silva, M.N. Ramos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 180 KB

english, 2001

12

Computer simulation of polydioxolane (PDXL) and poly(tetrahydrofuran) (PTHF): a comparative study of some poly(ethylene oxide) (PEO) properties

B.A. Ferreira, A.T. Bernardes, W.B. De Almeida

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 275 KB

english, 2001

13

Stability investigation and thermal behavior of a hypothetical silicon nanotube

S.B. Fagan, R. Mota, R.J. Baierle, G. Paiva, A.J.R. da Silva, A. Fazzio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 130 KB

english, 2001

14

Comparative theoretical study of the electronic structures and electronic spectra of Fe2+-, Fe+3-porphyrin and free base porphyrin

K.M.T. Oliveira, M. Trsic

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 232 KB

english, 2001

15

Test study on the excitation spectra of the CO–He van der Waals molecule

M.C. Salazar, J.L. Paz, A.J. Hernández, H.J. Castejón

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 184 KB

english, 2001

16

Semiempirical calculations on the redox potentials and electronic absorption spectrum of tetraazaannulenes

G.R. Friedermann, S. Nakagaki, J.D. Da Motta Neto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 222 KB

english, 2001

17

Potential energy surface for the photoelectron spectrum of [CH3OHBr]−

N.H Morgon, J.M Riveros

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 162 KB

english, 2001

18

Isotopic effects in inner-shell spectrum of methane: a theoretical study

A.B. Rocha, C.E. Bielschowsky

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 84 KB

english, 2001

19

An electronegativity model for the fundamental infrared intensities of the halomethanes

I.S. Scarminio, B. de Barros Neto, A.E. de Oliveira, R.L.A. Haiduke, R.E. Bruns

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 172 KB

english, 2001

20

Steric contributions to carbon-13 chemical shifts of 1- and 2-methyl adamantanes by DFT/GIAO

P.R Seidl, K.Z Leal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 83 KB

english, 2001

21

Stereo-electronic effects on carbon-13 and hydrogen chemical shifts of bicyclic alcohols

P.R Seidl, J.G.R Tostes, J.W.de M Carneiro, C.A Taft, J.F Dias

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 107 KB

english, 2001

22

A Monte Carlo–quantum mechanics study of the spectroscopic properties of molecules in solution

K. Coutinho, N. Saavedra, A. Serrano, S. Canuto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 215 KB

english, 2001

23

Geometrical and Fe–Fe interaction effects on the charge distribution of the Fe3O2BO3 ludwigite

M. Matos, E.V. Anda, J.C. Fernandes, R.B. Guimarães

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 515 KB

english, 2001

24

Diffusion properties of tungsten from atomistic simulations with ab initio potentials

K.C. Mundim, L.A.C. Malbouisson, S. Dorfman, D. Fuks, J. Van Humbeeck, V. Liubich

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 144 KB

english, 2001

25

Carbon in copper and silver: diffusion and mechanical properties

D. Fuks, K.C. Mundim, L.A.C. Malbouisson, A. Berner, S. Dorfman, D.E. Ellis

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 1.56 MB

english, 2001

26

The quantum description (J=0) of the Na+DF→NaF+D isotopic reaction

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 205 KB

english, 2001

27

Theoretical study and rate constants for the unimolecular isomerization of YONO (Y=F, Cl and Br)

G.F. Bauerfeldt, G. Arbilla, E.C. da Silva

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 245 KB

english, 2001

28

A study of the nucleophilic attack of the beta-lactamic bond of antibiotics in water solution

L. Bounaim, N.J. Smeyers, R.H. Gonzalez-Jonte, J.R. Alvarez-Idaboy, A. Ezzamarty, Y.G. Smeyers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 638 KB

english, 2001

29

QSAR study of anti-ulcer compounds using calculated parameters

E. Grünheidt Borges, Y. Takahata

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 166 KB

english, 2001

30

Structure–carcinogenic activity relationship studies of polycyclic aromatic hydrocarbons (PAHs) with pattern-recognition methods

R. Vendrame, R.S. Braga, Y. Takahata, D.S. Galvão

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 470 KB

english, 2001

31

MNDO/d calculations on the interaction between artemisinin and heme

A.G. Taranto, J.W.de M. Carneiro, F.G. Oliveira

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 334 KB

english, 2001

32

Investigation of geometry and some electronic properties of AZA analogues of the ellipticine and olivacine derivatives

A.C.M. Carvalho, B. Laks

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 215 KB

english, 2001

33

Study of bovine β-casein at water/lipid interface by molecular modeling

M.M. Cassiano, J.A.G. Arêas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 543 KB

english, 2001

34

Molecular modeling study on a Leishmania cysteine proteinase

C.R. Alves, L.J.O. Figueiredo, F.A.L.O. Saraiva, S.G. De Simone

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 396 KB

english, 2001

35

An electron transfer mechanism for the dimethylnitrosamine carcinogenic action

M.B.C. Leão, A.C. Pavão

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 134 KB

english, 2001

36

Pattern recognition study of structure–activity relationship of halophenols and halonitrophenols against fungus T. mentagrophytes

M.F.S Pinto, O.A.S Romero, J.C Pinheiro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 282 KB

english, 2001

37

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

File:

PDF, 35 KB

2001

38

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 64 KB

english, 2001