Volume 726; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 726; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 726; Issue 1-3

1

A semiempirical quantum mechanical study of methane–graphite interaction

Hassan Sabzyan, Mahnaz Babajani

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 315 KB

english, 2005

2

On the optical properties of thiophene oligomers: configuration interaction study on their ground (S0) and first singlet excited (S1) states

Fengyi Liu, Ping Zuo, Lingpeng Meng, Shijun J Zheng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 483 KB

english, 2005

3

Ab initio study of intra- and intermolecular H-bond energies in π-conjugated molecular systems

Vladimir V. Gromak

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 277 KB

english, 2005

4

Theoretical study of the adsorption of C5Hn (n=5,8,10) on Ni(100) and Ni(111) surfaces

N.C. Comelli, M.B. López, E.A. Castro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 375 KB

english, 2005

5

Multiplicity vs. stability in C2HP carbenes and their halogenated analogues: an ab initio and DFT study

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

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 412 KB

english, 2005

6

Indirect electron-donating effects governing the concerted bimolecular elimination processes

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 149 KB

english, 2005

7

Meso–β doubly linked and meso–meso, β–β, β–β triply linked oligoporphyrin molecular tapes as potential non linear optical (NLO) materials: quantum chemical calculations

K.M. Nalin de Silva

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 393 KB

english, 2005

8

The computational study on the mechanism of rhodium(I)-catalyzed asymmetric carbonylative [4+1] cycloaddition with (R,R)–Me–DuPHOS-type ligand. A DFT study

Qingxi Meng, Ming Li, Jinsheng Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 554 KB

english, 2005

9

Calculations of two-photon absorption cross-sections of stibene and bis (styryl) benzene derivatives by means of TDDFT-SOS method

Guochun Yang, Chunsheng Qin, Zhongmin Su, Shi Dong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 130 KB

english, 2005

10

Mechanistic aspects of catalyzed benzothiophene hydrodesulfurization. A density functional theory study

Xiao-Qian Yao, Yong-Wang Li, Haijun Jiao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 1.08 MB

english, 2005

11

Mechanism of thiophene hydrodesulfurization on a Mo3S9 model catalyst. A computational study

Xiao-Qian Yao, Yong-Wang Li, Haijun Jiao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 882 KB

english, 2005

12

Mechanism formation of peracids

M. Rubio, G. Ramírez-Galicia, L. Jovany López-Nava

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 287 KB

english, 2005

13

An improved algorithm of fixed-node quantum Monte Carlo method with self-optimization process

Huang Hongxin, Shubin Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

14

Experimental and theoretical studies of the vibrational spectrum of 5-hydroxytryptamine

Sevgi Bayarı, Semran Saglam, Hasan F. Ustundag

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 241 KB

english, 2005

15

Hydrogen bondings in deoxynivalenol (DON) conformations—a density functional study

Christina M. Nagy, Szilard N. Fejer, Livia Berek, Joseph Molnar, Bela Viskolcz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 293 KB

english, 2005

16

An ab initio study of the alpha-fluorination effects on phosphatase inhibitors

Chuanjie Wu, Kang Zhao, Huai Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 354 KB

english, 2005

17

Thermodynamically and kinetically stable isomers of the C88 and C90 fullerenes

Mitsutoshi Watanabe, Daisuke Ishimaru, Naomi Mizorogi, Masaki Kiuchi, Jun-ichi Aihara

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 191 KB

english, 2005

18

Structural stability and vibrational analysis of aminoethylene CH2CH–NH2 and aminoketene OCCH–NH2

Hassan M. Badawi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 174 KB

english, 2005

19

On the use of the MNDO-d semiempirical method for the structural study of chlorophyll b and anhydrous chlorophyll b dimer

M. Nsangou, A. Ben Fredj, N. Jaidane, M.G. Kwato Njock, Z. Ben Lakhdar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 1.22 MB

english, 2005

20

Configuration interaction study on the conformational and optical properties of excited furan oligomers

Fengyi Liu, Ping Zuo, Lingpeng Meng, Shijun Zheng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 410 KB

english, 2005

21

The structural relationship between Randić indices, adjacency matrixes, distance matrixes and maximum wave length of linear simple conjugated polyene compounds

Avat (Arman) Taherpour, Fatemeh Shafiei

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 218 KB

english, 2005

22

Theoretical investigation of the reaction of CN with OCS

Weichao Zhang, Benni Du, Changjun Feng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 180 KB

english, 2005

23

Investigations of double proton transfer and one-electron oxidation behavior in double H-bonded glycine–formamide complex in the gas phase

Weihua Wang, Gengyu Cao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 297 KB

english, 2005

24

RETRACTED: Computational study of hydrogen-bonded complexes of the pyrimidinic bases of RNA and l-leucine

Yaying Zhao, Lixin Zhou

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 388 KB

english, 2005

25

Computational investigation of the nucleophilic reaction between methylthiolate and 4-bromo-3-methylamino-isothiazole 1,1-dioxide

Alessandro Contini, Francesca Clerici, Maurizio Sironi, Pasqualina Trimarco

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 264 KB

english, 2005

26

A theoretical study on physicochemical properties of elsinochrome A in ground state

Lan-Fen Wang, Hong-Yu Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 231 KB

english, 2005

27

A theoretical study of 18+δ complexes

Gantasala N. Srinivas, Yike Lu, M. Schwartz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 319 KB

english, 2005

28

Anomeric effect and rotational barrier in fluoromethanol: A theoretical study

Hossein Roohi, Ali Ebrahimi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 250 KB

english, 2005

29

Geometric structures and properties of Mgm+Hen (m=1, 2; n=1–10) clusters: Ab initio studies

Xinping Bu, Chongli Zhong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 206 KB

english, 2005

30

Conformational population distribution of acetylcholine, nicotine and muscarine in vacuum and solution

C. Muñoz-Caro, A. Niño, M. Mora, S. Reyes, F.J. Melendez, M.E. Castro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 365 KB

english, 2005

31

Dimer complex UV absorption spectra of some nitrogen heterocycles molecules from atom monopole–dipole interaction model

C. Kenfack Assongo, B. Kabouchi, M. Nsangou, P.A. Tamanga

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 318 KB

english, 2005

32

Investigation on the aromaticity of 1,3,4-thiadiazole-2-thione and its oxygen analogs including their tautomeric forms

Safiye Sağ Erdem, Gül Altınbaş Özpınar, Melek Türker Saçan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 250 KB

english, 2005

33

Density functional theory (B3LYP/6-31G*) study of oligothiophenes in their aromatic and polaronic states

Si Mohamed Bouzzine, Saïd Bouzakraoui, Mohammed Bouachrine, Mohamed Hamidi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 211 KB

english, 2005

34

A DFT study of propylene polymerization using neutral salicyladiminato nickel(II) and palladium(II) as catalysts

Ying Liu, Milin Zhang, Michael G.B. Drew, Zhao-Di Yang, Yue Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 270 KB

english, 2005

35

Corrigendum to “One-range addition theorems for derivatives of complete orthonormal sets of -ETOs” [J. Mol. Struct.: THEOCHEM 719 (2005) 53–55]

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 50 KB

english, 2005

36

ifc (ed board)

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 108 KB

english, 2005

37

title page/ed board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 30 KB

english, 2005

38

author index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

File:

PDF, 34 KB

2005

39

subject index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 71 KB

english, 2005

40

Publisher's note (EES)

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

File:

PDF, 37 KB

2005

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