Volume 25; Issue 5

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Structural Chemistry
Volume 25; Issue 5

Structural Chemistry

Volume 25; Issue 5

1

Thermodynamics investigation of the gas-phase reactions in the chemical vapor deposition of silicon borides with BCl3–SiCl4–H2precursors

Ren, Haitao, Zhang, Litong, Su, Kehe, Zeng, Qingfeng, Cheng, Laifei, Guan, Kang, Li, Hui

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 2.52 MB

english, 2014

2

A comprehensive theoretical study of tautomeric and conformeric preferences, intramolecular hydrogen bonding, andπ-electron delocalization in β-selenoaminoacrolein with its thio and oxo analogs

Nowroozi, A., Sarhadinia, S., Masumian, E., Nakhaei, E.

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 450 KB

english, 2014

3

Theoretical investigation on mechanism of asymmetric Michael addition oftrans-1-nitro-2-phenylethylene to 2-methylpropionaldehyde catalyzed by a Cinchona alkaloid-derived primary amine

Jiang, Haiyang, Zhao, Huanyu, Zhang, Min, Liu, Huiling, Huang, Xuri

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 2.71 MB

english, 2014

4

Molecular structure and bonding character of mono and divalent metal cations (Li+, Na+, K+, Be2+, Mg2+, and Ca2+) with substituted benzene derivatives: AIM, NBO, and NMR analyses

Khanmohammadi, Azadeh, Raissi, Heidar, Mollania, Fariba, Hokmabadi, Lila

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.18 MB

english, 2014

5

Exploring the correlation between the π-electron delocalization and intramolecular hydrogen bond in malonaldehyde derivatives; a quantum chemical study

Nowroozi, Alireza, Nakhaei, Ebrahim, Masumian, Ehsan

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 312 KB

english, 2014

6

One-pot microwave-assisted solvent-free synthesis, theoretical and experimental studies on barrier rotation of C–N bond ofN-alkenyl-1,2,3-triazoles

Malekdar, Maryam, Taherpour, Avat Arman, Yavari, Issa, Larijani, Kambiz

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.37 MB

english, 2014

7

Syntheses and structural studies of hexa- and pentacoordinated Zn complexes derived from 2-(aminomethyl)benzimidazole and water

Gutiérrez-Sanjuan, Elidia, Tlahuextl, Margarita, Falcón-León, Martha, Tlahuext, Hugo, Marmolejo-Santillán, Yolanda, Tapia-Benavides, Antonio R.

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1022 KB

english, 2014

8

Investigation of topology of intermolecular interactions in the benzene–acetylene co-crystal by different theoretical methods

Shishkin, Oleg V., Zubatyuk, Roman I., Maleev, Andrey V., Boese, Roland

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 567 KB

english, 2014

9

DFT study on the isomerization in vitamin B6

Valadbeigi, Younes, Farrokhpour, Hossein, Tabrizchi, Mahmoud

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.53 MB

english, 2014

10

Relative molar responses of some compounds containing oxygen and nitrogen in GC–MS

Göröcs, Noémi, Mátyási, Judit, Balla, József

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 249 KB

english, 2014

11

N2O reduction over hexagonal BN nanosheet: effects of Stone–Wales defect and carbon pair doping

Moradi, Morteza

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 3.09 MB

english, 2014

12

Mechanistic and kinetic study on the ozonolysis of 2,4-hexadienedial

Zhong, Li, Gao, Ya, Chen, Xiayu, Yao, Wei, Li, Shujin

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.27 MB

english, 2014

13

Molecular simulation of model sulfated polysaccharides of low molecular weight fromGanoderma lucidumand their interaction with human serum albumin

Shen, Jie, Wang, Haijun, Xia, Yongmei

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 4.59 MB

english, 2014

14

First-principles investigation of the electronic and field emission properties of C-doped ZnO nanotube

Farmanzadeh, Davood, Tabari, Leila

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 2.11 MB

english, 2014

15

Drug-dendrimer supramolecular complexation studied from molecular dynamics simulations and NMR spectroscopy

Barra, Pabla A., Barraza, Luis F., Jiménez, Verónica A., Gavin, José A., Alderete, Joel B.

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.56 MB

english, 2014

16

Theoretical investigation of the atmospheric chemistry of methyl difluoroacetate: reaction with Cl atoms and fate of alkoxy radical at 298 K

Deka, Ramesh Chandra, Mishra, Bhupesh Kumar

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 838 KB

english, 2014

17

Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction

Mai, Tam V.-T., Duong, Minh v., Le, Xuan T., Huynh, Lam K., Ratkiewicz, Artur

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 820 KB

english, 2014

18

MP2 study on the hydrogen-bonding interaction between 5-fluorouracil and DNA bases: A,C,G,T

Qiu, Zai Ming, Wang, Gai Ling, Wang, Hua Li, Xi, Hui Ping, Hou, DaNian

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.24 MB

english, 2014

19

Adsorption of hydrogen peroxide on functionalized mesoporous silica surfaces

Lewandowski, Dawid, Bajerlein, Dawid, Schroeder, Grzegorz

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 744 KB

english, 2014

20

Novel dihydrate formation in p-nitrophenylglyoxal

Orvis, Jeffrey A., Hurst, Michael O., Fortenberry, Ryan C.

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.05 MB

english, 2014

21

Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms

Lu, Tian, Manzetti, Sergio

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 1.45 MB

english, 2014

22

Experimental and theoretical evidence suggests carbamate intermediates play a key role in CO2sequestration catalysed by sterically hindered amines

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 728 KB

english, 2014

23

Cation···πinteractions: QTAIM and NBO studies on the interaction of alkali metal cations with heteroaromatic rings

Liu, Cuicui, Zeng, Yanli, Li, Xiaoyan, Zheng, Shijun, Zhang, Xueying

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 717 KB

english, 2014

24

Influence of Se and Zn substitution on the electronic transport on a CdTe nanotube-based molecular device: a first-principles study

Chandiramouli, R.

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 2.70 MB

english, 2014

25

Isidor Fankuchen (1904–1964): more than memories of a master measurer of molecules and materials

Liebman, Joel F.

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 172 KB

english, 2014

26

Crystallography inStructural Chemistry

Hargittai, Istvan

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 245 KB

english, 2014

27

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

Ponikvar-Svet, Maja, Zeiger, Diana N., Keating, Loryn R., Liebman, Joel F.

Journal:

Structural Chemistry

Year:

2014

Language:

english

File:

PDF, 314 KB

english, 2014

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