Volume 543; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 543; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 543; Issue 1-3

1

Theoretical studies on the effect of sequential benzannulation to corannulene

T.C Dinadayalane, U Deva Priyakumar, G Narahari Sastry

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 254 KB

english, 2001

2

High-level ab initio and density functional theory study on reaction path and rate constant of the hydrogen abstraction reaction SiH2Cl2+H→SiHCl2+H2

Xin Yu, Shen-Min Li, Zhen-Feng Xu, Ze-Sheng Li, Chia-Chung Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 286 KB

english, 2001

3

Metallomacrocycle complex bridged polymers: electronic structures of –[MacM(L)]n

F Mendizabal, C Olea-Azar, G Zapata-Torres, F Eisner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 531 KB

english, 2001

4

Study of the electronic structure of molecules. XXIII. Decomposition of correlation energy into atomic, covalent, ionic and van der Waals components

E. Clementi, G. Corongiu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 213 KB

english, 2001

5

Molecular dynamics simulations of a complex of HIV-1 protease and substrate: substrate-dependent efficiency of catalytic activity

N Okimoto, K Kitayama, M Hata, T Hoshino, M Tsuda

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 280 KB

english, 2001

6

Optimized structures and energetics of mixed-metal binuclear carbonyl ions MCr(CO)n+ (M=Ti–Fe, n=4–6) by density functional method

T. Wada, S. Nishio, T. Yada, S. Hayashi, A. Matsuzaki, H. Sato, H. Kobayashi, T. Yamabe

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 225 KB

english, 2001

7

Ab initio MO study on the potential energy surfaces for twisting around C15N bond of protonated Schiff base of retinal

Shigeyoshi Yamamoto, Hiroaki Wasada, Toshiaki Kakitani, Takahisa Yamato

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 154 KB

english, 2001

8

Synthesis, characterization and theoretical considerations of a novel class of banana-shaped compounds with liquid crystal properties

E. Mátyus, K. Keserű

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 169 KB

english, 2001

9

Gas-phase proton affinity of ozone: a computational test of the experimental mechanism

M Ceotto, F.A Gianturco

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 106 KB

english, 2001

10

Push–pull dyes containing malononitrile dimer as acceptor: synthesis, spectroscopy and quantum chemical calculations

M.C Zerner, C Reidlinger, W.M.F Fabian, H Junek

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 354 KB

english, 2001

11

Study of hybridization displacement charge distribution using ab initio wave functions and evaluation of molecular electrostatic properties

A Kumar, P.C Mishra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 181 KB

english, 2001

12

Partitioning the electrostatic interaction energy between two charge distributions

B Jayaram, A Das

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 174 KB

english, 2001

13

The electron-transfer reaction for Co(H2O)62+/3+

Dongju Zhang, Haiquan Hu, Yongjun Liu, Yuxiang Bu, Chengbu Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 93 KB

english, 2001

14

Addition complexes of dimethyl sulfide (DMS) and OH radical and their reactions with O2 by ab initio and density functional theory

Liming Wang, Jingsong Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 171 KB

english, 2001

15

A search for C–H⋯O type hydrogen bonds in Lamivudine (3TC). An exploratory conformational and electronic analysis

N.G Fidanza, F.D Suvire, G.L Sosa, R.M Lobayan, R.D Enriz, N.M Peruchena

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 368 KB

english, 2001

16

A theoretical study on the structure of 2-(2-pyridylazo)phenol

M.O Luconi, L.P Fernández, M Fernanda Silva, M.A Zamora, A.C Devia, G.N Zamarbide, M.R Estrada

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 211 KB

english, 2001

17

An exploratory study of side-chain–backbone interaction in selected conformations of N-acetyl-l-glutamate-N-methylamide. An ab initio study

M.F. Masman, M.G. Amaya, A.M. Rodrı́guez, F.D. Suvire, G.A. Chasse, O. Farkas, A. Perczel, R.D. Enriz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 550 KB

english, 2001

18

Structure activity relationship between calculated molecular properties and biological activities against Leishmania donovani of the natural neolignan analogues studied with pattern recognition techniques: a possible explanation for the activity/inactivity of some neolignans

M.C.A. Costa, L.C.G. Freitas, L.E.S. Barata, Y. Takahata

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 138 KB

english, 2001

19

A DFT study on structures of aryl calcium hydride in donor solvents

J.P. Dunne, S. Fox, M. Tacke

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 192 KB

english, 2001

20

Gas-phase basicities and proton affinities of alkali metal oxides and hydroxides. A theoretical study

P Burk, K Sillar, I.A Koppel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 98 KB

english, 2001

21

Ab initio MO GB analysis of the solvent effect on the electronic structure of push–pull diazenes in the cis–trans isomerization reaction

Kenji Morihashi, Masayuki Azuki, Osamu Kikuchi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 172 KB

english, 2001

22

Density functional study of anionic allopurinol tautomers

M.E Costas, R Acevedo-Chávez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 353 KB

english, 2001

23

Hydrogen bonds and preferred conformation of optically active amides

R Salas-Coronado, A Vásquez-Badillo, M Medina-Garcı́a, J.G Garcı́a-Colón, H Nöth, R Contreras, A Flores-Parra

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 637 KB

english, 2001

24

About singularities at the global minimum of empiric force fields for peptides

R Garduño-Juárez, L.B Morales, P Flores-Pérez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 169 KB

english, 2001

25

On the bonding, structure and thermodynamics of phosphorus halide boron halide complexes X3P·BY3 (X, Y=Cl, Br, I)

Ch Aubauer, T.M Klapötke, A Schulz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 179 KB

english, 2001

26

Restricted rotation in five-membered cyclic nitrosamine compounds: DFT investigation of structural, energetic and kinetics properties

H Roohi, F Deyhimi, A Ebrahimi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 245 KB

english, 2001

27

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

File:

PDF, 24 KB

2001

28

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2001

Language:

english

File:

PDF, 56 KB

english, 2001

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