Volume 636; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 636; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 636; Issue 1-3

1

Conformational theoretical study of substituted and non-substituted N-aralkyl-2-aminoindans and its relation with dopaminergic activity

Leonardo J Rodrı́guez, Yolibeth Medina, Heberto Suárez-Roca, Biagina Migliore de Angel, Anita Israel, Jaime E Charris, Simón E. López, José A Caldera, Jorge E Angel-Guio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 214 KB

english, 2003

2

Functional sets in quantum chemistry as fundamental elements of parametric methods

Fernando Ruette, Stefani A.M. Marcantognini, Valentin V. Karasiev

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 121 KB

english, 2003

3

Limits in the second-order response of [M(H2imXdt) (H2imYdt)] neutral complexes (M=Ni, Pd, Pt; H2imXdt=monoanion of imidazolidine-2-chalcogenone-4,5-dithione; X=O, S, Se; Y=O, S, Se; X≠Y): a pure theoretical study based on TD-DFT approach and ZORA formalism

Pina Romaniello, Francesco Lelj

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 390 KB

english, 2003

4

Theoretical studies of rotational barriers of dithiocarbamate ligands in the square planar complexes TM(L)(L′)(H2dtc) (TM=Ir, Rh)

Alireza Ariafard, Maryam Daghighi Asli, Hamidreza Aghabozorg, Hossein Aghabozorg, Majid Monajjemi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 293 KB

english, 2003

5

Semiempirical calculation of electronic spectra of organic compounds by using the improved method of new-γ electron repulsion integral

Naofumi Nakayama, Umpei Nagashima

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 219 KB

english, 2003

6

The molecular intrinsic characteristic contours (MICCs) of some small organic molecules

Li-Dong Gong, Dong-Xia Zhao, Zhong-Zhi Yang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 485 KB

english, 2003

7

Equilibrium structures and hyperfine parameters of some fluorinated hydrocarbon radical cations: a DFT B3LYP and MP2 study

Wen-Zuo Li, Ming-Bao Huang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 154 KB

english, 2003

8

Theoretical investigation of electroluminescent material 1,4-distyrylbenzene derivatives

Bo-Cheng Wang, Jiang-Chiang Chang, Jiunn-Hung Pan, Cuihua Xue, Fen-Tair Luo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 123 KB

english, 2003

9

Quantum molecular modeling of free radical saccharides from hyaluronan

M. Adrian-Scotto, K. Ben Abdallah, G. Mallet, D. Vasilescu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 1.37 MB

english, 2003

10

Theoretical study of the internal rotational barriers in some N-substituted nitropyrroles

Y.C. Chieh, P.C. Chen, S.C. Chen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 175 KB

english, 2003

11

Accurate fixed-node quantum Monte Carlo method

Huang Hongxin, Shubin Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

12

The tautomeric forms of a cyclophane system and some of their spectral properties: a theoretical study

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 328 KB

english, 2003

13

AM1 treatment of substitutionally Al and P doped cyclacenes

Lemi Türker, Şakir Erkoç

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 114 KB

english, 2003

14

Molecular electrostatic potential maps of the anti-cancer drugs daunomycin and adriamycin: an ab initio theoretical study

P.S. Kushwaha, P.C. Mishra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 156 KB

english, 2003

15

Isomerization of 4′-methoxy-flavanone in alkaline medium. Determination of the enolate formation constant

S.A. Andújar, M.A. Filippa, F.H. Ferretti, S.E. Blanco

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 274 KB

english, 2003

16

Structure of water molecules in aqueous maltose and cellobiose solutions using molecular dynamics simulation. II. Dynamics

Myco Umemura, Soichi Hayashi, Tetsuo Nakagawa, Hiroshi Urakawa, Kanji Kajiwara

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 302 KB

english, 2003

17

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

Metin Zora, İlker Özkan, Mehmet Fatih Danışman

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 208 KB

english, 2003

18

Basis set effects on the intermolecular interaction of the F2–F2 system

Hassan Sabzyan, Mohammad Reza Noorbala

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 179 KB

english, 2003

19

DFT study of a novel lead structure in the isoxazole heterocyclic system

Aneta Jezierska, Jarosław Panek, Stanisław Ryng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 475 KB

english, 2003

20

C98 IPR isomers: Gibbs-energy based relative stabilities

Xiang Zhao, Zdeněk Slanina

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 177 KB

english, 2003

21

The formation and isomerization of 3-amino-2-butenenitrile (diacetonitrile) and its anion, followed by IR spectra, ab initio and DFT force field calculations

S.I. Novkova, M.K. Georgieva, Y.I. Binev, Ch.Ts. Petkov, I.G. Binev

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 283 KB

english, 2003

22

An ab initio investigation of sulfur diimides: stability of various conformers and conformational analysis part II. Dimethyl sulfur diimides (DMSD)

Mansour Zahedi, Shant Shahbazian, Seik Weng Ng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 149 KB

english, 2003

23

Studies on aliphatic polyesters. Part III. Ab initio, density functional and force field studies of esters with tartaric units

V. Korpelainen, B. Mannfors, L.-O. Pietilä

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 261 KB

english, 2003

24

Erratum to “Studies on aliphatic polyesters. Part III. Ab initio, density functional and force field studies of esters with tartaric units” [J. Mol. Struct. (Theochem) 624 (2003) 287–307]

V Korpelainen, B Mannfors, L.-O Pietilä

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 37 KB

english, 2003

25

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

File:

PDF, 28 KB

2003

26

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 54 KB

english, 2003

27

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 30 KB

english, 2003

28

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

File:

PDF, 31 KB

2003

29

Filler

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 429 KB

english, 2003

30

Filler

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 95 KB

english, 2003

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