Volume 722; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 722; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 722; Issue 1-3

1

Liu–Parr–Nagy analysis on density functional theory calculations of spin densities in first-row atoms and diatomic hydrides

Kenji Morihashi, Yasuyo Shimodo, Osamu Kikuchi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 452 KB

english, 2005

2

Bipolaron model of room temperature superconductivity for oxidized polypropylene

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

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 80 KB

english, 2005

3

Monte Carlo simulation study for QSPR of solvent effect on the selectivity of 18-crown-6 between Gd3+ and Yb3+ ions

Hag-Sung Kim, Ki-Whan Chi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 207 KB

english, 2005

4

The identification and quantification of highly stable ‘common hairpin’ in the dynamic process of co-transcriptional mRNA folding

Wei Zhou, Xue-Feng Chen, Kun-Lin Zhang, Ci-Quan Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 456 KB

english, 2005

5

Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners

Jacqueline M.S. Law, Szilard N. Fejer, David H. Setiadi, Gregory A. Chass, Bela Viskolcz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 1.14 MB

english, 2005

6

A theoretical conformational study of R-(−)-Deprenyl, a selective MAO-B inhibitor with potential anti-aging effects: an ab initio multi-dimensional conformational analysis

Donna M. Gasparro, David R.P. Almeida, Ferenc Fülöp

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 268 KB

english, 2005

7

Ab initio calculated structures of conformers for 1,3-dimethoxy-p-tert-butylcalix[4]crown-5-ether complexed with potassium cation

Jong-In Choe, Suk-Kyu Chang, Sik Lee, Shinkoh Nanbu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 303 KB

english, 2005

8

Quantitative evaluation of resonance interaction: monosubstituted 1,3-butadienes

Stanislav Böhm, Otto Exner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 153 KB

english, 2005

9

Theoretical study on monooxygenation mechanism by cytochrome P450: an ultimate species in the substrate oxidation process

Masayuki Hata, Yoshinori Hirano, Tyuji Hoshino, Rie Nishida, Minoru Tsuda

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 136 KB

english, 2005

10

Quantum mechanical studies on the potential energy surface of the reactions 3NCN/3CNN+NO, 1NNO+CN and 2N3+CO

Zhi-Gang Wei, Qian-Shu Li, Shao-Wen Zhang, Yan-Bo Sun, Chia-Chung Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 484 KB

english, 2005

11

Theoretical study on the potential energy surface of [HNCS2]

P. Raghunath, K. Bhanuprakash, R. Srinivas

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 209 KB

english, 2005

12

Spectroscopy and photophysics of cyanoalloxazines. Theoretical study

Ewa Sikorska, Igor V. Khmelinskii, Grażyna Nowacka, Jacek Koput, Marek Sikorski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 125 KB

english, 2005

13

Calculation of ionization constants of methylamines in aqueous solution

S.E. Blanco, F.H. Ferretti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

14

High-level calculations of the enthalpy of formation of diazomethane

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 89 KB

english, 2005

15

Quantum chemical study on the affinity maturation of 48G7 antibody

Kazuki Ohno, Mitsutoshi Wada, Seiji Saito, Yoshio Inoue, Minoru Sakurai

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

16

Erratum to “Studies of intramolecular hydrogen bonding in protonated and non-protonated hexahydropridinobenzodioxins” [J. Mol. Struct.: THEOCHEM 686 (2004) 7–14]

X. Hu, W.L. Shelver, G.W. Wettstein, K. Gholami, W.H. Shelver

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 41 KB

english, 2005

17

Ab initio study of singlet–triplet energy separations in C2HXSi silylenes (X=H, F, Cl and Br)

M.Z. Kassaee, S.M. Musavi, F. Buazar, M. Ghambarian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 176 KB

english, 2005

18

Hydrogen abstraction from dimethyl ether (DME) and dimethyl sulfide (DMS) by OH radical: a computational study

Ahmed M. El-Nahas, Tadafumi Uchimaru, Masaaki Sugie, Kazuaki Tokuhashi, Akira Sekiya

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 394 KB

english, 2005

19

Topological analysis of the electronic charge density in nucleoside analogues derivatives of the AZT. Effects of X–H⋯O and X–H⋯F intramolecular H-bonds

Noemi G. Fidanza, Gladis L. Sosa, Rosana M. Lobayan, Nélida M. Peruchena

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 407 KB

english, 2005

20

Theoretical studies of ground and excited electronic states of OLED material bis(2-methyl-8-quinolinolato)gallium(iii) chlorine

Hong-Ze Gao, Zhong-Min Su

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 189 KB

english, 2005

21

Theoretical and experimental investigations on the structure and vibrational spectra of 4-{[(1Z)-1-methyl-3-oxobut-1-enyl]amino}benzoic acid

Kaustubh A. Joshi, Megha S. Deshpande, Avinash S. Kumbhar, Ray J. Butcher, Shridhar P. Gejji

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 277 KB

english, 2005

22

Direct superconducting pairing: a quantum statistical finite-temperature analysis

Michael C. Böhm, Joachim Schulte

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 390 KB

english, 2005

23

An DFT studies of conformational stability, vibrational frequencies and normal mode analysis of 3-bromo-1-butene

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 116 KB

english, 2005

24

Support vector machines for classification of homo-oligomeric proteins by incorporating subsequence distributions

Jie Song, Huanwen Tang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 101 KB

english, 2005

25

Aromaticity of C32 fullerene isomers and the 2(N+1)2 rule

Jun-ichi Aihara, Hideaki Kanno

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 120 KB

english, 2005

26

A density functional study of heme–peroxynitrite adducts

Radu Silaghi-Dumitrescu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 262 KB

english, 2005

27

Evidence for a simple scaling law relating neutral and cation diatomic bond energies

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

28

ifc (ed board)

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

29

author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

File:

PDF, 34 KB

2005

30

Special Announcement

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 37 KB

english, 2005

31

title page/ed board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

File:

PDF, 18 KB

2005

32

subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 57 KB

english, 2005