Volume 640; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 640; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 640; Issue 1-3

1

Conformational analysis of melatonin at Hartree–Fock ab initio level

József Csontos, Miklós Kálmán, Gyula Tasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 274 KB

english, 2003

2

Cycled-fused-borazines—MNDO and AM1 treatments

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 170 KB

english, 2003

3

PM3 study on a model for hydrogenases of dinuclear iron-only

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 339 KB

english, 2003

4

3(1,3-Heterazolidin-3-yl-methyl)-1,3-oxazolidines and their reduction with borane–THF

Raúl Salas-Coronado, Juan Carlos Gálvez-Ruı́z, Javier C. Jaen-Gaspar, Heinrich Nöth, Angelina Flores-Parra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 401 KB

english, 2003

5

Vibrational frequencies and structural determination of tetraethynylstannane

James O. Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 234 KB

english, 2003

6

New suggestion for electronic structure of the ground state of ozone

A.H Pakiari, F Nazari

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 130 KB

english, 2003

7

Vibrational properties and first hyperpolarizability of cyclopentadiene homologues C4H4XH2 (X=C, Si, Ge, Sn): ab initio HF and DFT investigation

A Alparone, A Millefiori, S Millefiori

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 143 KB

english, 2003

8

Hydrogen bonding effects on charge distribution and vibrational spectra of N-(2-carboxyphenyl)salicylidenimine tautomers

Nilesh R. Dhumal, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 202 KB

english, 2003

9

NMR spectra of salicylohydroxamic acid in DMSO-d6 solution: a DFT study

Agnieszka Kaczor, Leonard M. Proniewicz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 224 KB

english, 2003

10

A comprehensive computational study of N2H+–XH, N2H+–X2, and N2H+–XY(YX) (X=Y=F, Cl, and Br) proton bound complexes

A. Boutalib, M. Solimannejad

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 99 KB

english, 2003

11

Tautomeric and conformational equilibrium of 2-nitrosophenol and 9,10-phenanthrenequinonemonooxime: ab initio and NMR study

Venelin Enchev, Galya Ivanova, Neyko Stoyanov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 281 KB

english, 2003

12

Correlation between the molecular structure and the corrosion inhibition efficiency of chestnut tannin in acidic solutions

S. Martinez, I. Štagljar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 207 KB

english, 2003

13

Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals

Andrey A Toropov, Alla P Toropova, Igor V Nesterov, Ozod M Nabiev

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 91 KB

english, 2003

14

Theoretical study of spectroscopic constants and molecular properties of diatomic anions using B3LYP method

S Midda, A.K Das

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 101 KB

english, 2003

15

Stereoelectronic properties and activity of some imidazolinone herbicides: a computational approach☆

R. Galeazzi, C. Marucchini, M. Orena, C. Zadra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 500 KB

english, 2003

16

Cancer protector activity of antioxidant compounds

M.B.C. Leão, F. Neri de Souza, C.A. Taft, A.C. Pavão

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 101 KB

english, 2003

17

Theoretical studies on the conformational preferences of 1,3-diazabuta-1,3-dienes

R.Senthil Kumar, Alka Marwaha, Prasad V Bharatam, Mohinder P Mahajan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 184 KB

english, 2003

18

On the NH3+HCO3H→HCOOH+H3NO mechanism: a density functional theory study

Abraham F Jalbout, Xiao-Guang Xie

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 103 KB

english, 2003

19

Density functional theory analysis of CaRgn+ complexes: (Rg=He, Ne, Ar; n=1–4)

Abraham F Jalbout, Mohammed Solimannejad

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 67 KB

english, 2003

20

Semiempirical calculation of electronic spectra of organic compounds by using the improved method of new-γ electron repulsion integral. Part 2. Polycyclic aromatic hydrocarbons (PAHs)

Naofumi Nakayama, Umpei Nagashima

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 372 KB

english, 2003

21

Numerical studies of vertically propagating acoustic and magnetoacoustic waves in an isothermal atmosphere (III)

A.F. Jalbout, H. Alkahby, A. Talmadge, P. Frempong-Mireku

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 125 KB

english, 2003

22

Semi-empirical (PM3 and AM1) and ab initio molecular orbital calculations of 1,2,4-oxadiazoles, 4,5-dihydro-1,2,4-oxadiazoles and 4,4-di-n-butyl-2-phenylbenzo-1,3-oxazine

Rajendra M. Srivastava, Wagner M. Faustino, Ira M. Brinn

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 291 KB

english, 2003

23

Ammonia deposition in fullerene: (NH3)n@C60

Şakir Erkoç, Lemi Türker

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 341 KB

english, 2003

24

author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

File:

PDF, 28 KB

2003

25

subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 49 KB

english, 2003

26

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 31 KB

english, 2003

27

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

File:

PDF, 31 KB

2003

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