Volume 913; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 913; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 913; Issue 1-3

1

Partial charges as reactivity descriptors for nitrido complexes

Erik D. Hedegård, Jesper Bendix, Stephan P.A. Sauer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 997 KB

english, 2009

2

Molecular insight into the interaction mechanisms of inhibitors BEC and BEG with HIV-1 protease by using MM-PBSA method and molecular dynamics simulation

Shu-Hua Shi, Jian-Zhong Chen, Guo-Dong Hu, Chang-Hong Yi, Shao-Long Zhang, Qing-Gang Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 552 KB

english, 2009

3

Quantum mechanical investigation of polymer formation from aminophenols

Odonírio Abrahão Junior, Thiago Salem Pançonato Teixeira, João Marcos Madurro, Antonio Eduardo da Hora Machado, Ana Graci Brito-Madurro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 643 KB

english, 2009

4

Existence and characterization of HOOHOOOH radical-molecule complexes: A computational study

Mohammad Solimannejad, Shokofeh Massahi, Steve Scheiner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 231 KB

english, 2009

5

Modeling complexes of NH3 molecules confined in C60 fullerene

M.D. Ganji, M. Mohseni, O. Goli

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 287 KB

english, 2009

6

Structure, frequencies of normal vibrations, thermodynamic properties, and strain energies of the cage hydrocarbons CnHn in the ideal-gas state

Larisa S. Karpushenkava, Gennady J. Kabo, Ala B. Bazyleva

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 227 KB

english, 2009

7

Quantum-chemical calculations on isomers of C5O

Hui-Fen Chen, Sheng-Lung Chou, Yu-Jong Wu, Bing-Ming Cheng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 438 KB

english, 2009

8

Binding free energy calculation of peptides to carbon nanotubes using molecular dynamics with a linear interaction energy approach

Anahita Kyani, Bahram Goliaei

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 723 KB

english, 2009

9

Structure, bonding, reactivity and aromaticity of some selected Zn-clusters

A. Chakraborty, S. Giri, P.K. Chattaraj

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 899 KB

english, 2009

10

Spectroscopic investigations on HBr(X1Σ+) molecule using MRCI method in combination with correlation-consistent quintuple basis set augmented with diffuse functions

Deheng Shi, Jinfeng Sun, Zhuyi Chen, Yufang Liu, Zunlue Zhu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 179 KB

english, 2009

11

Theoretical investigation of the hydrogen abstraction from CF3CH2CF3 by OH radicals, F, and Cl atoms: A dual-level direct dynamics study

Hong Gao, Ying Wang, Su-Qin Wan, Jing-Yao Liu, Chia-Chung Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 727 KB

english, 2009

12

Interaction of Mg2+, Ca2+, Zn2+ and Cu+ with cytosine nucleosides: Influence of metal on sugar puckering and stability of N-Glycosidic bond, a DFT study

Zahra Aliakbar Tehrani, Alireza Fattahi, Ali Pourjavadi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 269 KB

english, 2009

13

Theoretical study of the structure of neutral, radical and anionic monoperoxo carbonic acid

Patricia Saenz Méndez, Leif A. Eriksson, Oscar N. Ventura

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 663 KB

english, 2009

14

On quasi-transferable molecular fragments

Sándor Fliszár

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 237 KB

english, 2009

15

A DFT study of olefin metathesis over heterogeneous Mo/HBeta catalyst: The influence of Mo oxidation state

Xin Li, Jing Guan, Danhong Zhou, Guohui Li, Xiuwen Han, Weiping Zhang, Xinhe Bao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 517 KB

english, 2009

16

Paired interacting orbitals (PIO) analysis of electronic structures of copper(I) complexes with hydrotris(pyrazolyl)borate ligands

Akinobu Shiga, Kiyoshi Fujisawa

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 539 KB

english, 2009

17

Racemizations of diazacycloheptatetraenes through singlet diazacycloheptatrienylidenes at theoretical levels

M.Z. Kassaee, S. Soleimani-Amiri

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 671 KB

english, 2009

18

Ab initio calculation of electric properties for the BH, CO, CS and N2 molecules

Diego Paschoal, Marcello F. Costa, Georgia M.A. Junqueira, Hélio F. Dos Santos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 245 KB

english, 2009

19

Computational characterization of the β,β-carotene molecule

Teresita Ruiz-Anchondo, Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 748 KB

english, 2009

20

DFT calculations of B-11 and N-15 NMR parameters in BN nanocone

Azita Nouri, Mahmoud Mirzaei

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 193 KB

english, 2009

21

A MP2(full) and CCSD(T) theoretical investigation on unusual cation–π interaction between OCBBCO and H+, Li+, Na+, Be2+ or Mg2+

Duan-lin Cao, Fu-de Ren, Sheng-nan Liu, Shu-sen Chen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 472 KB

english, 2009

22

The effect of electron-withdrawing groups in the fragmentation of the radical anions of benzyl phenyl ethers

Xavier Asensio, Àngels González-Lafont, Jordi Marquet, José M. Lluch, Michel Geoffroy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 538 KB

english, 2009

23

Inter- and intra-molecular OH stretching modes of bicarbonate in aqueous solution

Viwat Vchirawongkwin, Chinapong Kritayakornupong, Vithaya Ruangpornvisuti, Bernd M. Rode

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 403 KB

english, 2009

24

DFT computational studies of hydrogen bonding-based diastereomeric complexes – Limitations and applications to enantiodifferentiation

Karel D. Klika, Markus Kramer, Erich Kleinpeter

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 463 KB

english, 2009

25

Structures and conformational dynamics of monomethylated derivatives of acrolein: A quantum-chemical study

O.S. Bokareva, V.A. Bataev, I.A. Godunov

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1.20 MB

english, 2009

26

Comparative study on metal-encapsulated TM@C24 and TM@C24H12 (TM = Ti, Zr and Hf)

Zhicheng Sun, Xiaojun Li, Maosheng Tian, Guangjian Zhao, Jincai Li, Bing Ma

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 230 KB

english, 2009

27

Quantum chemical considerations on degeneracy of the genetic code: Anticodon–codon wobble base pairing

Nina Sadlej-Sosnowska

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 530 KB

english, 2009

28

Potential energy surfaces for protonation of hydrochlorofluoromethanes

Yi-Liang He, Liming Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1.56 MB

english, 2009

29

Anion interactions of cytosine nucleobase and its nucleosides: Detailed view from DFT study

Zahra Aliakbar Tehrani, Alireza Fattahi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 506 KB

english, 2009

30

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

File:

PDF, 42 KB

2009

31

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

File:

PDF, 95 KB

2009

32

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 124 KB

english, 2009

33

Stereoelectronic interaction effects (associated with the anomeric effects) on the conformational properties of 2-methylaminotetrahydropyran, 2-methylaminotetrahydrothiopyran, 2-methylaminotetrahydroselenopyran and their analogous containing P and As atoms: An Ab initio study and NBO analysis

Davood Nori-Shargh, Hooriye Yahyaei

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 318 KB

english, 2009

34

Toward stable N-heterocyclic silylenes at theoretical levels

M.Z. Kassaee, H. Zandi, M.R. Momeni, F.A. Shakib, M. Ghambarian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 771 KB

english, 2009

35

Multilevel effect on ultrafast isotope-selective vibrational excitations: Quantum optimal control study

Yuzuru Kurosaki, Keiichi Yokoyama, Atsushi Yokoyama

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 611 KB

english, 2009

36

Out-of-plane σ-aromaticity and enhanced π-aromaticity in superatom compounds Li3+N42−M3+ (M = Li, Na and K)

Fang Ma, Rui-Yan Li, Zhi-Ru Li, Mi-Mi Chen, Hong-Liang Xu, Zong-Jun Li, Di Wu, Ze-Sheng Li

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 346 KB

english, 2009

37

A detailed theoretical study of the interaction of thiourea with cis-diaqua(ethylenediamine) platinum(II)

Snehasis Banerjee, Partha Sarathi Sengupta, Asok K. Mukherjee

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 641 KB

english, 2009

38

A DFT study of the nuclear magnetic response of the zigzag AlN–BN and BN–AlN nanotube junctions

Morteza Farahani, Temer S. Ahmadi, Ahmad Seif

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 584 KB

english, 2009

39

Correlation between proton affinity and conjugation effects in carbamic acid and its higher chalcogenide analogs

Damanjit Kaur, Rupinder Preet Kaur, Ruchi Kohli

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 672 KB

english, 2009

40

Rotational barrier, energy difference and thermodynamic parameters of 2-furoylfluoride, its sulfur and selenium analogues in the gas and solution phases: A theoretical study

Hassan H. Abdallah, Ponnadurai Ramasami

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 202 KB

english, 2009

41

Conformational behaviour of biologically active ferulic acid derivatives

Rita Calheiros, Fernanda Borges, M. Paula M. Marques

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1.02 MB

english, 2009

42

The stereodynamics of the O (D-1) plus HCl reaction and its isotopic variants (DCl)

Qiang Wei, Tie Li, Bo Zhou, Victor Wei-Keh Wu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 275 KB

english, 2009

43

Theoretical investigations of the structures and electronic spectra of 2-dicyanovinyldithieno[2,3-b:3′,2′-d]thiophene (DCST) and 2-dicyanovinyldithieno[3,2-b:2′,3′-d]thiophene (DCTT)

Xugeng Guo, Lei Zhu, Chaojie Li, Hua Wang, Jinglai Zhang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 466 KB

english, 2009

44

Ab initio theoretical study of the interactions between CFCs and CO2

Kai-Shen Diao, Fang Wang, Hai-jun Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 934 KB

english, 2009

45

An ab initio study of beryllium(II) hydration

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 230 KB

english, 2009