Volume 23; Issue 5

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Structural Chemistry
Volume 23; Issue 5

Structural Chemistry

Volume 23; Issue 5

1

Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes

Omelchenko, Irina V., Shishkin, Oleg V., Gorb, Leonid, Hill, Frances C., Leszczynski, Jerzy

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 344 KB

english, 2012

2

Does dehydrocyclization of 4-benzoylthiosemicarbazides in acetic acid lead tos-triazoles or thiadiazoles?

Siwek, Agata, Stączek, Paweł, Kosikowska, Urszula, Malm, Anna, Paneth, Piotr, Jankowski, Stefan

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 378 KB

english, 2012

3

First-row transition metal atoms adsorption on rutile TiO2(110) surface

Helali, Zeineb, Markovits, Alexis, Minot, Christian, Abderrabba, Manef

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1.38 MB

english, 2012

4

DFT investigation of molybdenum (oxo)carbide formation from MoO3

Rutkowska-Zbik, Dorota, Grybos, Robert, Tokarz-Sobieraj, Renata

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 563 KB

english, 2012

5

Investigation of the formation of acid rain based on the sulfur tetroxide (SO4(C2v)) and OH radical reaction

Goodarzi, Moein, Vahedpour, Morteza, Solimannejad, Mohammad

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 432 KB

english, 2012

6

Niobium-chloride octahedral clusters as building units for larger frameworks

Kuc, Agnieszka, Heine, Thomas, Mineva, Tzonka

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1.03 MB

english, 2012

7

Theoretical study of highly doped heterofullerenes evolved from the smallest fullerene cage

Naderi, F., Momeni, M. R., Shakib, F. A.

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 406 KB

english, 2012

8

Metal binding selectivity of oxa-aza macrocyclic ligand: a DFT study of first- and second-row transition metal for four coordination systems

Lima, Francisco C. A., Viana, Rommel B., Carneiro, JosÃ© W. M., Comar, Moacyr, da Silva, AlbÃ©rico B. F.

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 516 KB

english, 2012

9

A DFT study on the thermal decomposition of 2-chloroethylsilane

Bei, Yiling, Liu, Qingyang, Feng, Shengyu

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 222 KB

english, 2012

10

Preface

Ewa Brocławik, Dorota Rutkowska-Zbik, Renata Tokarz-Sobieraj

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 130 KB

english, 2012

11

Relativistic study of tautomerism and core electron binding energies of thio- and selenocytosine

Maria Barysz, Mariusz Klobukowski, Jerzy Leszczynski

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 221 KB

english, 2012

12

Derivation of the linear relationship between SWCNTs functionalization energies and sidewall curvature

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 381 KB

english, 2012

13

Inverse hydrogen bond: theoretical investigation on the nature of interaction and spectroscopic properties

Agnieszka Ilnicka, Joanna Sadlej

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 515 KB

english, 2012

14

Electronic structure and spectra of nitrosyl complexes with cobalt and manganese porphyrins

Maria Jaworska, Piotr Lodowski

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 923 KB

english, 2012

15

On the nature of spin- and orbital-resolved Cu+–NO charge transfer in the gas phase and at Cu(I) sites in zeolites

P. Kozyra, M. Radon, J. Datka, E. Broclawik

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 434 KB

english, 2012

16

On the asymmetry in molybdenum–oxygen bonding in the MoO3structure: ETS–NOCV analysis

Mariusz P. Mitoraj, Artur Michalak

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 498 KB

english, 2012

17

Potential energy curves via double ionization potential calculations: example of 1,2-diazene molecule

Monika Musiał, Łukasz Lupa, Katarzyna Szopa, Stanisław A. Kucharski

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 373 KB

english, 2012

18

Bond-order and entropic probes of the chemical bonds

Roman F. Nalewajski, Piotr Gurdek

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1.28 MB

english, 2012

19

Conformational changes ofl-phenylalanine induced by near infrared radiation. ATR-FTIR studies

S. Olsztyńska-Janus, M. Komorowska

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 445 KB

english, 2012

20

Molecular modeling of Ca2+-oligo(α-l-guluronate) complexes: toward the understanding of the junction zone structure in calcium alginate gels

Wojciech Plazinski, Wladyslaw Rudzinski

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 420 KB

english, 2012

21

Rovibrational interactions in linear triatomic molecules: a theoretical study in curvilinear vibrational coordinates

Leonid Shirkov, Tatiana Korona, Robert Moszynski

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 483 KB

english, 2012

22

Generalized charge sensitivity analysis

Anna Stachowicz, Jacek Korchowiec

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 561 KB

english, 2012

23

Density functional study of benzene adsorption on the α-Mo2C(0001) surface

Baojing Zhou, Xingchen Liu, Javier Cuervo, Dennis R. Salahub

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 676 KB

english, 2012

24

Raman DFT study of dimethylnaphthalenes: isomer identification and prediction of biodegradation rate coefficients

Andrea Alparone, Vito Librando

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 387 KB

english, 2012

25

Theoretical studies on the reaction mechanism and kinetics of the atmospheric reactions of 1,4-thioxane with OH radical

L. Sandhiya, P. Kolandaivel, K. Senthilkumar

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 859 KB

english, 2012

26

The construction of versatile azido-bridged Schiff base Copper(II) complexes with xanthine oxidase inhibitory activity

Mei Zhang, Dong-Mei Xian, Na Zhang, Hai-Hua Li, Zhong-Lu You

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 703 KB

english, 2012

27

A new insight on hydrogen bond donor property of bridged B–H–B protons in the interaction of diborane with some hydrogen bond acceptor molecules

Abedien Zabardasti, Mohammad Joshaghani, Shirin Nadri…

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 381 KB

english, 2012

28

Synthesis, structures, anticancer activities and DNA-binding properties of new dicopper(II) complexes bridged byN-benzoato-N′-(2-amino-2-methylethyl)oxamide

Xiao Wang, Yan-Tuan Li, Zhi-Yong Wu, Xiao-Wen Li, Cui-Wei Yan

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 831 KB

english, 2012

29

Prototropic tautomerism and microsolvation in antitumor drug imexon: a DFT study

Djaffar Kheffache, Hind Guemmour, Ourida Ouamerali

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 683 KB

english, 2012

30

X-ray crystal structure of new monohydrate of 2-thioxoimidazolidin-4-one derivative and structural comparison with its analogs; visualizing intermolecular interactions with Hirshfeld surface analysis

Irena Wawrzycka-Gorczyca, Agata Siwek

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 598 KB

english, 2012

31

Interaction of small molecules (NO, H2, N2, and CH4) with BN nanocluster surface

Javad Beheshtian, Ali Ahmadi Peyghan, Zargham Bagheri…

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 562 KB

english, 2012

32

Derivatives of benzo[b]furan. Part I. Conformational studies of khellinone and visnaginone

Tomas Pena Ruiz, Aleksandra Drzewiecka, Anna E. Koziol…

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 805 KB

english, 2012

33

Computational study on the multi-channel mechanism of disulfur and ozone reaction

Moein Goodarzi, Morteza Vahedpour

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 447 KB

english, 2012

34

Derivatives of benzo[b]furan. Part II. Structural studies of derivatives of 2- and 3-benzo[b]furancarboxylic acids

Aleksandra Drzewiecka, Anna E. Koziol, Tomas Pena Ruiz…

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1.17 MB

english, 2012

35

Comparative theoretical studies of high pressure effect on polymorph I of 2,2′,4,4′,6,6′-hexanitroazobenzene crystal

Yan Liu, Hongchen Du, Guixiang Wang, Xuedong Gong, Lianjun Wang

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1.13 MB

english, 2012

36

Alkali metal halogenides coordination compounds with hexamethylenetetramine

Rafal Kruszynski, Tomasz Sieranski, Agnieszka Bilinska…

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 1.22 MB

english, 2012

37

Leslie W. Tari (ed.): Structure-based drug discovery. Volume 841 in methods in molecular biology

Julianna Kardos

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 91 KB

english, 2012

38

E. Thomas Strom and Seth C. Rasmussen, Eds, 100+ Years of Plastics. Leo Baekeland and Beyond. ACS Symposium Series Volume 1080

István Hargittai

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 185 KB

english, 2012

39

Synthesis, structure, and photophysical property of series of Ln(III) coordination polymers with different carboxylato ligands (Ln

Jing Jin,Xiuyan Wang,Yanying Li,Yuxian Chi,Shuyun Niu

Journal:

Structural Chemistry

Year:

2012

Language:

english

File:

PDF, 695 KB

english, 2012

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