Volume 589-590; Issue none

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Journal of Molecular Structure: THEOCHEM
Volume 589-590; Issue none

Journal of Molecular Structure: THEOCHEM

Volume 589-590; Issue none

1

Protonated cyclopropane as an intermediate in cation–olefin cyclizations. Ab initio and density functional theory investigations

Céline C.J Fouillet, Jiri Mareda

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 336 KB

english, 2002

2

Orismology (the science of defining words) and the geometrical foundations of chemistry. 8. Polymers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 113 KB

english, 2002

3

MNDO, AM1, and PM3 study of the protonation tautomerization and valence tautomerization equilibria of some pyrrole macrocycles

Nesrin Tokay, Cemil Öǧretir, Murat Duran

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 161 KB

english, 2002

4

Theoretical study on the reaction of the ground state 1Σ+ of YS+ with oxygen-transfer reagent: YS++H2O→YO++H2S in the gas phase

Xiao-Guang Xie, Song Ye, Huai Cao, Yong-Ming Zhou, Nan-Hua Shi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 122 KB

english, 2002

5

Computer modelling of new pseudopeptide CCK2 agonists

S Tairi-Kellou, B Bellier, M.-E Million, C Garbay, A Cartier, B Maigret

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 197 KB

english, 2002

6

Quantum chemical procedure of automatic correction of optimized geometric parameters of free radicals

Nikolai D Chuvylkin, Andrei M Tokmachev

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 93 KB

english, 2002

7

A communication on Mg2 thermochemical stability

Abraham F Jalbout

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

8

Theoretical study of new pseudohalogen CS2N3 and some related compounds

Nora Okulik, Alicia H Jubert, Eduardo A Castro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 336 KB

english, 2002

9

Structural and electronic effects of the interaction of metal cations with benzene

José Molina Molina, José A. Dobado, Santiago Melchor

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 242 KB

english, 2002

10

The effect of temperature on the Lennard–Jones (6–12) pair potential function

A. Nasehzadeh, M. Mohseni, K. Azizi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 122 KB

english, 2002

11

The use of the generator coordinate method for designing basis set. Application to oxo-diperoxo molybdenum complexes

Fabrı́cio R Sensato, Rogério Custodio, Quezia B Cass, Elson Longo, Marcelo Z Hernandes, Ricardo L Longo, Juan Andrés

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 252 KB

english, 2002

12

An ab initio molecular orbital study of quinones of pentalene

Issa Yavari, Nader Zabarjad-Shiraz, Sh Dehghan, Hosein Roohi, Mohammad Shiri

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 127 KB

english, 2002

13

An ab initio study of intermolecular potential for the He–HCl complex

Yu Zhang, Hong-Yun Shi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

14

Which is the most stable one in WSin (n=1–4)? A density functional investigation with pseudo-potential model

Z.S Yuan, L.F Zhu, X Tong, W.B Li, X.J Liu, K.Z Xu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 222 KB

english, 2002

15

Origin of the cis effect—nonbonded intramolecular interactions: quantum chemical studies on 1,2-dihaloethylene molecules

R Kanakaraju, K Senthilkumar, P Kolandaivel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 110 KB

english, 2002

16

Structure and stability of SinCm−n clusters

Zhenyi Jiang, Xiaohong Xu, Haishun Wu, Fuqiang Zhang, Zhihao Jin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 121 KB

english, 2002

17

A theoretical study of electrocyclizations of dienylketenes to cyclohexadienones: an AM1 study

Metin Zora, Filiz Sahpaz, Evren Ozarslan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 369 KB

english, 2002

18

Ab initio investigation of conformational and excitation energies of phenylene vinylene oligomers

Jolanta B Lagowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 343 KB

english, 2002

19

Electric-dipole forbidden transitions in C60: oscillator strengths induced by the spin–orbit coupling

Toshiki Hara, Yasushi Nomura, Susumu Narita, Hirotoshi Ito, Tai-ichi Shibuya

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 126 KB

english, 2002

20

Ab initio spin–orbit coupling SCF calculation of parity-violating energy of chiral molecules

Takeshi Kitayama, Hiroshi Kiyonaga, Kenji Morihashi, Ohgi Takahashi, Osamu Kikuchi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 230 KB

english, 2002

21

Halogenated six-membered rings: a theoretical approach for substituent effects in conformational analysis

M.P Freitas, C.F Tormena, P.R Oliveira, R Rittner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 104 KB

english, 2002

22

Ab initio study of conformational energy surface of spiro [cyclohexane-1,2′-(1′,3′-dioxep-5′-ene)]

M.Z Kassaee, S Arshadi, M Beigi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 123 KB

english, 2002

23

Mass spectrometry as a valuable tool for the study of tautomerism of amides and thioamides

Patricia E Allegretti, Cecilia B Milazzo, Eduardo A Castro, Jorge J.P Furlong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 205 KB

english, 2002

24

Structures, stabilities and isomerism in C60H36 and C60F36. A comparison of the AM1 Hamiltonian and density functional techniques

Brian W Clare, David L Kepert

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 416 KB

english, 2002

25

Ab initio studies of solvent effect on conformational equilibria and vibrational spectra of dipropionamide

G Nandini, D.N Sathyanarayana

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

26

Structures of C60Hn and C60Fn, n=36–60

Brian W. Clare, David L. Kepert

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 589 KB

english, 2002

27

The quantum chemical investigation of molecular complexes formed with bromine molecule of adamantylideneadamantan and its derivatives: electronic and steric effects

Rıza Abbasoğlu, Sevil Savaşkan Yılmaz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 167 KB

english, 2002

28

Ab initio study on the structures and stabilities of C36O: oxide of fullerene C36 (D6h)

Xiufang Xu, Zhenfeng Shang, Guichang Wang, Zunsheng Cai, Yinming Pan, Xuezhuang Zhao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 277 KB

english, 2002

29

Theoretical analysis of the stability of helices

Takahiro Tsuchiya, Daisuke Katagiri, Masayuki Hata, Tyuji Hoshino, Minoru Tsuda

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 431 KB

english, 2002

30

Computational probes into the conceptual basis of silver ion chromatography: I. Silver(I) ion complexes of unsaturated fatty acids and esters

Boryana Damyanova, Svetlana Momtchilova, Snezhana Bakalova, Han Zuilhof, William W Christie, Jose Kaneti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 224 KB

english, 2002

31

Theoretical investigation of four conformations of HNIW by B3LYP method

Ge Zhou, Jing Wang, Wen-Di He, Ning-Bew Wong, Anmin Tian, Wai-Kee Li

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 127 KB

english, 2002

32

Calculation of the properties of acid sites of the zeolite ZSM-5 using ONIOM method

Kaido Sillar, Peeter Burk

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 123 KB

english, 2002

33

Diels–Alder reactions between cyclic five-membered dienes and acetylene

R Vijaya, T.C Dinadayalane, G Narahari Sastry

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 175 KB

english, 2002

34

Hartree–Fock and density functional studies on the structure and vibrational frequencies of quinoxalines—the building blocks for dendrimers

Avinash S Kumbhar, Nilesh R Dhumal, Shridhar P Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 211 KB

english, 2002

35

Calculating gradient expansion parameter of the Fukui function using a new correlation

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 78 KB

english, 2002

36

DFT study of the local molecular properties for the electrophilic substitution in 2 substituted benzenes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 82 KB

english, 2002

37

Frequency dependent non-linear optical properties of molecules: alternative solution of the coupled perturbed Hartree–Fock equations

A. Martinez, A. Czaja, P. Otto, J. Ladik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 141 KB

english, 2002

38

An accurate Gaussian basis set for N2, BF, and CO molecules

F.E Jorge, A.C Neto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 102 KB

english, 2002

39

Possibilities of magnetic dipole and electric quadrupole transitions contributing to the forbidden bands in the absorption spectrum of C60

Yasushi Nomura, Shingo Sakaguchi, Susumu Narita, Tai-ichi Shibuya

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 99 KB

english, 2002

40

Interaction of the atoms (H, S, O, C) with the Cu(111) surface

Guichang Wang, Ling Jiang, Zunsheng Cai, Yinmin Pan, Naijia Guan, Yang Wu, Xuezhuang Zhao, Yongwang Li, Yuhan Sun, Bing Zhong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 145 KB

english, 2002

41

Vibrational frequencies and structural determinations of 1,4-diselenane

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 290 KB

english, 2002

42

Vibrational analyses and C–N rotational barrier in N-vinyl and N-(2,2-dichlorovinyl)nitrones

Hassan M Badawi, Shaikh A Ali

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 171 KB

english, 2002

43

Organizing atomic partial charges into a database

Gábor I Csonka, Adrienn Ruzsinszky, Julianna Oláh, Christian Van Alsenoy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 163 KB

english, 2002

44

Structural and electronic properties of guanine and guanosine

Figen Erkoç, Şakir Erkoç

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 207 KB

english, 2002

45

Theoretical studies on tautomerism of benzoylcyclohexane-1,3-dione and its derivatives

Mei-lan Huang, Jian-wei Zou, Ding-yah Yang, Bao-zhu Ning, Zhi-cai Shang, Qing-sen Yu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 163 KB

english, 2002

46

A theoretical analysis of substituted formamide conformers

Allan D Headley, Jaewook Nam

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 151 KB

english, 2002

47

Freezing molecular vibrational energy flow with coherent control

R.M. Bigwood, M. Gruebele

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 227 KB

english, 2002

48

Substituent effects on the second-order hyperpolarisability of cyanine cations

Guido Raos, Mirella Del Zoppo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 116 KB

english, 2002

49

Erratum to “On the electronic structure of CN−” [J. Mol. Struct. (Theochem) 584 (2002) 69-77]

R Polák, J Fišer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

File:

PDF, 38 KB

2002

50

author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

File:

PDF, 33 KB

2002

51

subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2002

Language:

english

File:

PDF, 68 KB

english, 2002