Volume 911; Issue 1-3

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Journal of Molecular Structure: THEOCHEM
Volume 911; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 911; Issue 1-3

1

Influence of Mn-doping on the chemical shielding tensors of 71Ga and 15N in the armchair GaN nanotubes: A DFT study

Ahmad Seif, Temer S. Ahmadi, Ali Bodaghi, Javad Hosseini

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 321 KB

english, 2009

2

Theoretical study on reactions of cyclic-N3 with NO, NO2 and Cl2

Xue-fang Yu, Lin Jin, Yi-hong Ding

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 364 KB

english, 2009

3

Spectroscopic investigations on AsH(X3Σ−) radical using CCSD(T) theory in combination with correlation-consistent quintuple basis set

Deheng Shi, Hui Liu, Jinfeng Sun, Jinping Zhang, Yufang Liu, Zunlue Zhu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 180 KB

english, 2009

4

Molecular DFT structure and packing effect of thiodipropionic and dithiodiglycolic acids and salts

Hassan Rabaâ, Aziz Ennaciri, Thomas R. Cundari, Mohammad A. Omary, Changming Fang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 626 KB

english, 2009

5

The distribution pattern of squares on the stability of F4F6-(BN)n (n = 10–22) polyhedrons

Rui Li, Li-Hua Gan, Li Lin, Jian-Qiang Zhao, Jian Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 516 KB

english, 2009

6

Theoretical study of the interaction of a proton with the O, F and Cl atoms of enflurane (CHFCl–CF2–O–CHF2)

Wiktor Zierkiewicz, Danuta Michalska, Thérèse Zeegers-Huyskens

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 366 KB

english, 2009

7

Conformational changes of l-phenylalanine – Near infrared-induced mechanism of dimerization: B3LYP studies

Sylwia Olsztynska-Janus, Katarzyna Szymborska, Malgorzata Komorowska, Jozef Lipinski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 592 KB

english, 2009

8

Good correlation between the calculated gas-phase first proton macroaffinities of some triazacycloalkanes ([X]aneN3, X = 9–12) with their protonation constants in solution

Sadegh Salehzadeh, Amir Shooshtari, Mehdi Bayat

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 242 KB

english, 2009

9

DFT and ab initio potential energy scan and hydrogen bond analysis of Nα-substituted hydrazino acetamides: Characterization of the “hydrazinoturn” hydrogen bonding pattern

Hossein A. Dabbagh, Elham Rasti, Alexandre Hocquet, Philippe Le Grel

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 530 KB

english, 2009

10

Density functional theory study on hydrogen bonding interaction of luteolin–(H2O)n

Lai-Cai Li, Feng Hu, Wan-Fei Cai, An-Min Tian, Ning-Bew Wong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 1.37 MB

english, 2009

11

Theoretical study on the structures and stability of Si2PS isomers

Yu-hong Yang, Hui-ling Liu, Yan Li, Yan-bo Sun, Zhuo Li, Xu-ri Huang, Chia-chung Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 807 KB

english, 2009

12

Computational molecular characterization of Coumarin-102

Daniel Glossman-Mitnik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 416 KB

english, 2009

13

On the correlation between the bifurcation values of the electron localization function and the nuclear independent chemical shift in aromatic and heteroaromatic compounds

Alvaro Fernandez, Luis Rincon, Rafael Almeida

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 262 KB

english, 2009

14

Theoretical explanation of the regioselectivity of polar cycloaddition reactions between furan derivatives and Danishefsky’s diene

Romina Brasca, María N. Kneeteman, Pedro M.E. Mancini, Walter M.F. Fabian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 407 KB

english, 2009

15

Study on the nature of interaction of thiophene with various hydrides

Junyong Wu, Hua Yan, Yanxian Jin, Hao Chen, Guoliang Dai, Aiguo Zhong, Fuyou Pan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 479 KB

english, 2009

16

Gas phase and solution state stability of complexes L…M, where M = Cu2+, Ni2+, or Zn2+ and L = R−C(O)NHOH (R = H, NH2, CH3, CF3, or Phenyl)

Július Šille, Martin Šramko, Vladimír Garaj, Milan Remko

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 381 KB

english, 2009

17

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

File:

PDF, 96 KB

2009

18

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 114 KB

english, 2009

19

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 31 KB

english, 2009

20

Mechanism of TBD-catalyzed hydrolysis of acetonitrile

Jun Ma, Xuelan Zhang, Ning Zhao, Fukui Xiao, Wei Wei, Yuhan Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 379 KB

english, 2009

21

The role of isomerism and medium effects on stability of anions of formo- and thioformohydroxamic acid

Damanjit kaur, Ruchi Kohli, Rupinder Preet Kaur

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 542 KB

english, 2009

22

Density Functional Theory studies on interactions of phosphoryl ligands with the Ca2+ cation: Affinity and associated parameters

Leonardo Moreira da Costa, José Walkimar de M. Carneiro, Lílian Weitzel Coelho Paes, Gilberto Alves Romeiro

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 381 KB

english, 2009

23

A full conformational space analysis of bilirubin

Esteban Gabriel Vega Hissi, Juan Ceferino Garro Martínez, Graciela Nilda Zamarbide, Mario Rinaldo Estrada, Svend J. Knak Jensen, Francisco Tomás-Vert, Imre G. Csizmadia

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 861 KB

english, 2009

24

Conformational dependence of the second hyperpolarizability of quadrupolar molecules

Emildo Marcano, Emilio Squitieri, Juan Murgich, Humberto Soscún

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 375 KB

english, 2009

25

A density functional theory study of the Au7Hn (n = 1–10) clusters

Meng Zhang, Li-Ming He, Li-Xia Zhao, Xiao-Juan Feng, Wei Cao, You-Hua Luo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 317 KB

english, 2009

26

Theoretical study of the scavenging mechanism to 1,4-dicarbonyls by pyridoxamine: The water-assisted reaction

Xin Chen, Qing-An Qiao, Yue-Qing Jin, Jie Jing, Quan-Wen Liu, Li-Xiang Sun, Mei-Shan Wang, Chuan-Lu Yang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 279 KB

english, 2009

27

Computational note on the IR spectra of 7- and 9-hydroxyrisperidone isomers

Andrea Alparone, Salvatore Millefiori

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 134 KB

english, 2009

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