Volume 680; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 680; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 680; Issue 1-3

1

Investigation of C–H⋯X (X=N, O, S) intramolecular hydrogen bond in 1-vinyl-2-(2′-heteroaryl)pyrroles by ab initio calculations

A.V. Afonin, D-S.D. Toryashinova, E.Yu. Schmidt

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 149 KB

english, 2004

2

Molecular dynamics study of homogeneous nucleation in supercooled clusters of sodium bromide

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 295 KB

english, 2004

3

Vibrational frequencies and structural determination of 1,1-difluoro-1,2-propadiene

James O. Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 175 KB

english, 2004

4

Accurate Gaussian basis sets for the H2O molecule generated with the molecular improved generator coordinate Hartree–Fock method

R. Centoducatte, E.P. Muniz, F.E. Jorge, M.T. Barreto

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 106 KB

english, 2004

5

Quantum chemical studies on structure, conformation and isomerization of nitroso, nitro substituted benzene and 1,3-cyclopentadiene

K. Anandan, P. Kolandaivel, R. Kumaresan, B.G. Gowenlock

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 278 KB

english, 2004

6

A theoretical analysis of the explanation of the significant differences in antiferromagnetic interactions between homologous μ-alkoxo and acetate bridged dicopper(II) complexes: ab initio and semi-empirical calculations

C.T. Zeyrek, A. Elmali, Y. Elerman

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 130 KB

english, 2004

7

AM1 treatment of some (nH2+mC)@C60 systems

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 118 KB

english, 2004

8

Application of the semilocalized approach to chemical reactivity of butadiene

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 228 KB

english, 2004

9

Solvent effects on the excited state properties of 2-aminopurine—a theoretical study by the ONIOM and Supramolecular method

Ru-Bo Zhang, Xi-Cheng Ai, Xing-Kang Zhang, Qi-Yuan Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 148 KB

english, 2004

10

Contemplation on the heats of combustion of isomeric hydrocarbons

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 77 KB

english, 2004

11

Rotational isomerism about acyl–oxygen bond in two envelope conformations and vibrational spectral analysis of cyclopentyl acetate—a combined theoretical and experimental study

Indrajit Bandyopadhyay, Kyung Hui Oh, Sik Lee, Seung Joo Cho, Seung Bin Kim

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 176 KB

english, 2004

12

AM1 treatment of some dinitro derivatives of [22](1,4)-cyclophane

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 162 KB

english, 2004

13

Vibrational frequencies and structural determination of dewar benzene

James O. Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 263 KB

english, 2004

14

Electronic structures of hafnium dimer and trimer by density functional theory

P.C. Jin, B. Han, Z.W. Dai, Z.J. Wu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 83 KB

english, 2004

15

Conformational analysis of N-benzyl-N-o-tolyl-p-methylbenzene-sulfonamides from dynamic 1H NMR experiments and theoretical calculations

Dorota Maciejewska, Jacek Jakowski, Jerzy Kleps, Grzegorz Chałasiński

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 202 KB

english, 2004

16

Theoretical study of the intramolecular CH/π interaction effect on rotation energy barriers in 1-pentene, 2,2′-diisopropyl biphenyl and some amino and nitro derivatives

Mathieu Linares, Alain Pellegatti, Christian Roussel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 229 KB

english, 2004

17

An ab initio MO study on structures and energetics of CH2Si2, CH2Si2+, and CH2Si2−

Shigeru Ikuta, Souichi Wakamatsu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 273 KB

english, 2004

18

Theoretical study of peptide model dimers. Homo versus heterochiral complexes

Ibon Alkorta, José Elguero

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 185 KB

english, 2004

19

Calculation of critical temperature Tc in high temperature superconductivity using grand canonical ensemble

Liang-You Zheng, Ying-Nan Chiu, Shan T. Lai

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 79 KB

english, 2004

20

Quantum chemical studies on ∓1 charged forms of nitroglycerine

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 370 KB

english, 2004

21

A theoretical study on a fullerene derivative C54N4 and some of its protonated forms

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 315 KB

english, 2004

22

Molecular dynamics and quantum chemical studies on nitroglycerine

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 479 KB

english, 2004

23

An ab initio conformational study on 2,3-dihydrobilin-1,19(21H,24H)-dione, a model compound for open-chain tetrapyrroles

Christopher N.J. Marai, Gregory A. Chass, Alexander B. Doust, Gregory D. Scholes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 240 KB

english, 2004

24

Energetic analysis of 24 C20 isomers

Cody Allison, Kyle A. Beran

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 180 KB

english, 2004

25

Computed structures and reaction enthalpies of the rearrangements of certain cyclic hexaalkynes to ortho-arene cyclynes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 401 KB

english, 2004

26

Ab initio study of H2SO4 rotamers

D.K. Havey, K.J. Feierabend, V. Vaida

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 227 KB

english, 2004

27

Electronic structure of Ge5, Ge17, Ge5–O, and Ge5–SiO2 nanoparticles

Şenay Katırcıoğlu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 395 KB

english, 2004

28

Theoretical group 14 chemistry. Part 2. Si4R6: a theoretical approach

Rainer Koch, Torsten Bruhn, Manfred Weidenbruch

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 170 KB

english, 2004

29

The H∗ method: hydrogen atoms with a fictitious nuclear charge. A versatile theoretical tool for study of atom and group properties as substituents: electronegativity and partition of σ and π contributions

Elise Dumont, Patrick Chaquin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 331 KB

english, 2004

30

Substituent effect on diastereoselectivity in Type-II ene cyclisation: a theoretical study

Nityagopal Mondal, Sannyasi Charan Mandal, Gourab Kanti Das

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 570 KB

english, 2004

31

DFT studies on tautomerism of C5-substituted 1,2,4-triazoles

Wojciech P. Ozimiński, Jan Cz. Dobrowolski, Aleksander P. Mazurek

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 329 KB

english, 2004

32

On the performance of time-dependent density functional theory and polarizable continuum model in the study of aqueous formaldehyde

Costantino Zazza, Luigi Bencivenni, Andrea Grandi, Massimiliano Aschi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 145 KB

english, 2004

33

First principles study of the structure, electronic state and stability of AlnPm+ cations

Ling Guo, Hai-shun Wu, Zhi-hao Jin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 155 KB

english, 2004

34

Theoretical investigation on the two-photon absorption of C60

Xin Zhou, Ai-Min Ren, Ji-Kang Feng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 135 KB

english, 2004

35

Special submission information for authors and reviewers

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 37 KB

english, 2004

36

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 72 KB

english, 2004

37

Copyright contents

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

File:

PDF, 33 KB

2004

38

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

File:

PDF, 29 KB

2004

39

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 67 KB

english, 2004

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