Volume 572; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 572; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 572; Issue 1-3

1

A model Hamiltonian for the YBa2Cu3O7–8 superconductor

Liang-You Zheng, Ying-Nan Chiu, Xing-Cai Xiao, P Palting, Shan-Tao Lai

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 69 KB

english, 2001

2

Predicting relative binding free energies of substrates and inhibitors of acetylcholin- and butyrylcholinesterases

Michaela Ekholm

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 458 KB

english, 2001

3

Antimalarial activity of dihydroartemisinin derivatives against P. falciparum resistant to mefloquine: a quantum chemical and multivariate study

J.C Pinheiro, M.M.C Ferreira, O.A.S Romero

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 158 KB

english, 2001

4

Ab initio MO study on the solvent effect for hydrogen shift from hydrogen peroxide (H2O2) to water oxide (O–OH2)

Toshiya Okajima

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 199 KB

english, 2001

5

Gaussian-3 heats of formation for (CH)6 isomers

T.-S. Cheung, C.-K. Law, W.-K. Li

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 67 KB

english, 2001

6

Conformational analysis of α-trifluoroalanine: a theoretical study

Allan D. Headley, Stephen D. Starnes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 130 KB

english, 2001

7

Force field scale factors of effective core potential basis sets of some selenium and tellurium heterocyclic molecules, selenophene, 1,2,5-selenadiazole, tellurophene and 1,2,5-telluradiazole

A.A. El-Azhary, A.A. Al-Kahtani

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 83 KB

english, 2001

8

Calculation of pK values of flavylium salts from the optimization of correlation weights of local graph invariants

P.J. Peruzzo, D.J.G. Marino, E.A. Castro, A.A. Toropov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 89 KB

english, 2001

9

Synthesis, characterisation and evaluation of molecular-orbital parameters, spin-orbit, dipolar and fermi-contact terms of VO2+ ion in thiosemicarbazone complexes

Umesh B Gangadharmath, Satish M Annigeri, Anil D Naik, Vidyanand K Revankar, Vinayak B Mahale

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 276 KB

english, 2001

10

Calculation of vibrational zero-point energy

M. Rahal, M. Hilali, A. El Hammadi, M. El Mouhtadi, A. El Hajbi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 106 KB

english, 2001

11

A theoretical study of tautomerism of 2,6-dithioxanthine in the gas and aqueous phases using AM1 and PM3 methods

Pervin Ünal Civcir

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 111 KB

english, 2001

12

Structure–activity relationship studies on aza analogues of illudins

Refik Ozkan, Nurten Tezer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 241 KB

english, 2001

13

The role of conformational and electronic parameters of thiosemicarbazone and thiosemicarbazide derivatives for their dermal toxicity

A. Altun, M. Kumru, A. Dimoglo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 294 KB

english, 2001

14

Ab initio calculations of the thermolysis reaction of β-hydroxyalkynes in the gas phase

Jairo Quijano, Claudia Sánchez, Jorge David, Elizabeth Rincón, Luis A León, Rafael Notario, José-Luis M Abboud

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 123 KB

english, 2001

15

Influence of the electron correlation on computed properties of furan oligomers

A Balbás, M.J González Tejera, J Tortajada

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 144 KB

english, 2001

16

N-Diphenylmethyl-2-propenamide: theoretical study of the structure and interaction with a DNA model system

Giampaolo Barone, Carmela Saturnino, Giovanni De Martino, Dario Duca, Gianfranco La Manna

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 228 KB

english, 2001

17

Computer modeling of oxygen containing heptylamines as monoamine oxidase inactivators

Safiye Saǧ Erdem, Kemal Yelekçi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 276 KB

english, 2001

18

Folding of a leucine-containing gliadin model and its dependence on medium permittivity

Elizabeth P.G Arêas, Marta M Cassiano

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 240 KB

english, 2001

19

On the dependence of optical properties on conformational changes in oligothiophenes I. Electron absorption spectra

M Breza, V Lukeš, I Vrábel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 128 KB

english, 2001

20

Comparative G2(MP2) molecular orbital study of [H3AlX(CH3)2]− (X=N, P, and As) and H3AlY(CH3)2 (Y=O, S, and Se) donor–acceptor complexes

Abdellah Jarid, Abderrahim Boutalib, Ignacio Nebot-Gil, Francisco Tomás

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 117 KB

english, 2001

21

Ground-state molecular stabilization of substituted ethylenes. A theoretical mo ab-initio thermochemical study

Rois Benassi, Ferdinando Taddei

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 235 KB

english, 2001

22

Calculation of nuclear magnetic shielding constants using variation-perturbation method with moderate size basis sets

V.B. Mushkin, R.M. Aminova

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 94 KB

english, 2001

23

Importance of charge-transfer effects in regiochemistry of 1,3-dipolar cycloadditions between azides and substituted ethylenes

Jacek Korchowiec, Asit K. Chandra, Tadafumi Uchimaru

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 182 KB

english, 2001

24

An AIM study on the effects of position isomery in long-chain alkanols

M. Mandado, A.M. Graña, R.A. Mosquera

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 148 KB

english, 2001

25

Studies on the molecular structures, vibrational spectra and thermodynamic properties of organic nitrates using density functional theory and ab initio methods

X.D. Gong, H.M. Xiao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 108 KB

english, 2001

26

A CIS study of solvent effects on the electronic absorption spectrum of Reichardt's dye

P.G. Jasien, L.L. Weber

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 207 KB

english, 2001

27

Mechanism of trans⇔cis isomerization reaction in 3-substituted thietane-1-oxide

J.Guillermo Contreras, Sandra T. Madariaga

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 118 KB

english, 2001

28

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

File:

PDF, 24 KB

2001

29

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 52 KB

english, 2001