Volume 625; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 625; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 625; Issue 1-3

1

DFT calculations of thermochemical and structural parameters of tetracyanohydrazine and related tetrasubstituted hydrazines

C.F Wilcox, S.H Bauer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 126 KB

english, 2003

2

Quantum chemical simulation of the electronic structure and chemical bonding in (6,6), (11,11) and (20,0)-like metal-boron nanotubes

V.V. Ivanovskaya, A.N. Enjashin, A.A. Sofronov, Yu.N. Makurin, N.I. Medvedeva, A.L. Ivanovskii

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 250 KB

english, 2003

3

Theoretical and experimental studies of the vibrational spectra of m-methylaniline

A Altun, K Gölcük, M Kumru

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 138 KB

english, 2003

4

An ab initio study of P–H⋯P interactions using the PH3⋯PH3 model complex

Weizhou Wang, Wenxu Zheng, Xuemei Pu, Ning-Bew Wong, Anmin Tian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 118 KB

english, 2003

5

Tautomeric studies on 2-mercapto pyrimidines and their significance in corrosion process

G. Bereket, C. Öğretir, M. Yaman, E. Hür

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 237 KB

english, 2003

6

Theoretical studies of the vibrational properties of the 3,4,9,10,-perylene tetracarboxylic dianhydride (PTCDA) molecule

A.Yu Kobitski, R Scholz, D.R.T Zahn

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 167 KB

english, 2003

7

The formation of new silicon cages: a semiempirical theoretical investigation

Ju-Guang Han, Zhao-Yu Ren, Liu-Si Sheng, Yun-Wu Zhang, Jorge A. Morales, Frank Hagelberg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 262 KB

english, 2003

8

Nonpolar π electron delocalization effect on the stabilities of CC, CN, and NN double bonds

Ke-Chun Zhang, Yao Fu, Bo-Lin Lin, Lei Liu, Yu-Hui Cheng, Qing-Xiang Guo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 132 KB

english, 2003

9

Stability analysis of square-planar methane in excited states

Katsuhisa Ohta, Takayuki Hasegawa

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 119 KB

english, 2003

10

Theoretical investigation of hydroxytyrosol and its radicals

Figen Erkoç, Nevin Keskin, Şakir Erkoç

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 319 KB

english, 2003

11

Low-lying electronic states of InBi: a configuration interaction study

Anjan Chattopadhyay, Surya Chattopadhyaya, Kalyan Kumar Das

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 293 KB

english, 2003

12

Generalized solvent dependence of activation parameters associated with substituent effects

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 192 KB

english, 2003

13

Generation and analysis of the conformational potential energy surfaces of N-acetyl-N-methyl-l-alanine-N′-methylamide. An exploratory ab initio study

István Bágyi, Balázs Balogh, András Czajlik, Olivér Éliás, Zoltán Gáspári, Viktor Gergely, Ilona Hudáky, Péter Hudáky, Adrián Kalászi, László Károlyházy, Katalin Keserû, Róbert Kiss, Gábor Krajsovszky

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 925 KB

english, 2003

14

On the valence Wiener index for unsaturated hydrocarbons

Xinhua Li, Abraham F Jalbout

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 69 KB

english, 2003

15

Theoretical calculations of silica supported Mo2(η3-C3H5)4 species

Beulah Griffe, Anibal Sierraalta, Fernando Ruette, Joaquin L. Brito

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 256 KB

english, 2003

16

Study of excited state properties of oligofluorenes by the singles configuration interaction (CIS) theoretical approach

Soujanya Tirapattur, Michel Belletête, Mario Leclerc, Gilles Durocher

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 159 KB

english, 2003

17

Theoretical study of the 4α-demethylation mechanism involved in the biosynthesis of cholesterol

B.M Cabrera-Vivas, C.M González, R.M Meléndrez, L.M.R Martı́nez-Aguilera, Juan Carlos Ramı́rez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 350 KB

english, 2003

18

An AM1 study of decomposition of aqueous ozone

Jianjun Lin, Tsuyoshi Nakajima

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 237 KB

english, 2003

19

A theoretical study on the simplest fullerene, C20—an AM1 treatment

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 97 KB

english, 2003

20

Monosilapseudocyclacenes—ab initio treatment

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 116 KB

english, 2003

21

Quantum mechanical three-dimensional wavepacket study of the O(1D)+ClH→ClO+H reaction

Fahrettin Gogtas, Niyazi Bulut, Sinan Akpınar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 303 KB

english, 2003

22

Effect of charge on the interaction of two C60 molecules from MNDO and ab initio UHF methods: stability and HOMO–LUMO gaps

J.D. Santos, E. Longo, C.A. Taft

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 267 KB

english, 2003

23

Ab initio calculation of anharmonic vibrational spectra of hydrazine and hydrazine-d4

Andrzej T Kowal

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 172 KB

english, 2003

24

Unified treatment of integer and noninteger n multicenter multielectron molecular integrals using complete orthonormal sets of ψα-ETOs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 106 KB

english, 2003

25

Ab initio, DFT and experimental studies on the IR spectra and structure of propanedinitrile (malononitrile) and its carbanion

Yuri I. Binev, Jordan A. Tsenov, Ivan N. Juchnovski, Ivan G. Binev

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 123 KB

english, 2003

26

Scale factors for CO vibrational frequencies in organometallic complexes

L Yu, G.N Srinivas, M Schwartz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 97 KB

english, 2003

27

Theoretical study on novel quantum yields of dithienylethenes cyclization reactions in crystals

Yukako Asano, Akinori Murakami, Takao Kobayashi, Seiya Kobatake, Masahiro Irie, Satoshi Yabushita, Shinichiro Nakamura

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 151 KB

english, 2003

28

Ab initio conformational study of caffeic acid

E VanBesien, M.P.M Marques

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 450 KB

english, 2003

29

A study on the reaction mechanism and kinetic of mercury oxidation by chlorine species

Lai-Cai Li, Ping Deng, An-Min Tian, Ming-Hou Xu, Chu-Guang Zheng, Ning-Bew Wong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 178 KB

english, 2003

30

NMR chemical shifts in proton conducting crystals from first principles

Daniel Sebastiani, Gillian Goward, Ingo Schnell, Hans Wolfgang Spiess

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 152 KB

english, 2003

31

MRCI potential curve and analytical potential energy function of the ground state of H2

Chuan-Lu Yang, Yu-Jun Huang, Xin Zhang, Ke-Li Han

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 108 KB

english, 2003

32

Structure and conformational flexibility of uracil: A comprehensive study of performance of the MP2, B3LYP and SCC-DFTB methods

Oleg V Shishkin, Leonid Gorb, Anatoly V Luzanov, Marcus Elstner, Sándor Suhai, Jerzy Leszczynski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 99 KB

english, 2003

33

DFT study of metal–tetrahydroborato ligand interactions in [Ti(CO)4(BH4)]−

A. Ariafard, R. Fazaeli, H.R. Aghabozorg, M. Monajjemi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 257 KB

english, 2003

34

Prediction of electrode potentials of some quinone derivatives in acetonitrile

Mansoor Namazian, Parviz Norouzi, Reza Ranjbar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 103 KB

english, 2003

35

Blue-shifting hydrogen bonding in the N2⋯HArCl dimer

Sean A.C McDowell

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 114 KB

english, 2003

36

Transition structures and energetics for the Cope rearrangement of cis-1,2-divinylcyclobutane: an ab initio study

Metin Zora, İlker Özkan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 191 KB

english, 2003

37

Neolignan analogues tested against leishmaniasis. A study of structure–activity relationships and a proposal for the shape of the receptor cavity

Maria Cristina Andreazza Costa, Yuji Takahata

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 165 KB

english, 2003

38

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

File:

PDF, 32 KB

2003

39

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 62 KB

english, 2003

40

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 23 KB

english, 2003

41

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 31 KB

english, 2003