Volume 1031; Issue none

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Journal of Molecular Structure
Volume 1031; Issue none

Journal of Molecular Structure

Volume 1031; Issue none

1

Molecular orbital studies (hardness, chemical potential, electrophilicity, and first electron excitation), vibrational investigation and theoretical NBO analysis of 2-hydroxy-5-bromobenzaldehyde by density functional method

A. Nataraj, V. Balachandran, T. Karthick

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.34 MB

english, 2013

2

Structure and properties of the metastable bacteriocin Lcn972 from Lactococcus lactis

David L. Turner, Pedro Lamosa, Ana Rodríguez, Beatriz Martínez

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 434 KB

english, 2013

3

A silver complex with tryptophan: Synthesis, structural characterization, DFT studies and antibacterial and antitumor assays in vitro

Marcos A. Carvalho, Raphael E.F. de Paiva, Fernando R.G. Bergamini, Alexandre F. Gomes, Fábio C. Gozzo, Wilton R. Lustri, André L.B. Formiga, Silvia M. Shishido, Carmen V. Ferreira, Pedro P. Corbi

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 575 KB

english, 2013

4

Synthesis, X-ray structure, spectroscopic properties and DFT studies of some dithiocarbazate complexes of nickel(II)

Reza Takjoo, Roberto Centore

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 620 KB

english, 2013

5

Concomitant polymorphism in the pseudo-peptide Me2N-pC6H4C(O)-Phe-OEt

Krunoslav Užarević, Zoran Kokan, Berislav Perić, Nikola Bregović, Srećko I. Kirin

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 992 KB

english, 2013

6

Roflumilast – A reversible single-crystal to single-crystal phase transition at 50 °C

Martin Viertelhaus, Hans Christof Holst, Jürgen Volz, Rolf-Peter Hummel

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.39 MB

english, 2013

7

Determination of the interaction using FTIR within the composite gel polymer electrolyte

Yun Huang, Xiaoyan Ma, Xu Wang, Xiao Liang

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.32 MB

english, 2013

8

Synthesis, characterization, molecular structures, cytotoxic and antibacterial activities of N,N′-diaryl-o-phenylenediamines

Víctor M. Jiménez-Pérez, Marisol Ibarra-Rodríguez, Blanca M. Muñoz-Flores, Alberto Gómez, Rosa Santillan, Eugenio Hernández Fernadez, Sylvain Bernès, Noemi Waksman, Rosalba Ramírez Duron

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 599 KB

english, 2013

9

The molecular recognition of β-cyclodextrin modified CdSe quantum dots with tyrosine enantiomers: Theoretical calculation and experimental study

Yujuan Cao, Shuangshuang Wu, Yaozhen Liang, Ying Yu

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 913 KB

english, 2013

10

Growth behavior and electronic properties of NiAln (n = 1–14) clusters

Houqian Sun, Yujie Bai, Haiying Cheng, Ning Xu, Baolin Wang, Gaunghou Wang

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.36 MB

english, 2013

11

Electrosynthesis and characterization of oligophenylene deriving from 4-(methoxyphenyl)acetonitrile

Sarra Ben Amor, Ayoub Haj Said, Mourad Chemek, Sahbi Ayachi, Florian Massuyeau, Jany Wéry, Kamel Alimi, Sadok Roudesli

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 752 KB

english, 2013

12

Growth, characterization and structural investigation of a novel nonlinear optical crystal

A.N. Prabhu, A. Jayarama, K. Subrahmanya Bhat, V. Upadhyaya

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 842 KB

english, 2013

13

New molybdate Li2Co2−x Nix (MoO4)3 (0 ⩽ x ⩽ 2) materials with a lyonsite structure: X-ray diffraction and Raman spectroscopy studies

H. Bensaid, A. El Bouari, S. Benmokhtar, B. Manoun, L. Bih, P. Lazor

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 984 KB

english, 2013

14

Synthesis, spectral characterisation and thermal behaviours of some new p-tert-butylcalix[4]arene and calix[4]arene-esters containing acryloyl groups

Sevil Özkınalı, Hasan Kocaokutgen

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 966 KB

english, 2013

15

Spectroscopic and theoretical studies of some 2-substituted N-methoxy-N-methyl-amides

Paulo R. Olivato, Roberto da Silva Gomes, Alessandro Rodrigues, Nelson L.C. Domingues, Roberto Rittner, Maurizio Dal Colle

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 852 KB

english, 2013

16

Structure, spectroscopy, and theory calculations on 1,3-bis((5,6-dimethyl-1H-benzo[d]imidazol-1-yl)methyl)benzene

Guang-Yue Li, Jian-Chen Geng, Cui-Hong He, Guang-Hua Cui

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 574 KB

english, 2013

17

Solvents effects on the self-assemblies of 5,5′-bis(3-hydroxyphenyldiazo)-dipyrromethane

Zhenming Yin, Min Wang, Wuyan Wang, Xiuguang Wang

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.00 MB

english, 2013

18

Syntheses, structures and properties of Mn(II), Zn(II) and Ag(I) coordination polymers with 2-(1,2,4-triazol-1-yl)acetate

Xin Qian, Peng-Peng Sun, Jian-Gang Ding, Bao-Long Li, Han-Yan Li

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 922 KB

english, 2013

19

EPR analysis of gamma irradiated single crystal cimetidine

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.04 MB

english, 2013

20

Study of energetic-particle-irradiation induced biological effect on Rhizopus oryzae through synchrotron-FTIR micro-spectroscopy

Jinghua Liu, Zeming Qi, Qing Huang, Xiaoli Wei, Zhigang Ke, Yusheng Fang, Yangchao Tian, Zengliang Yu

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1008 KB

english, 2013

21

Application of infrared spectroscopic imaging in specular reflection mode for determination of distribution of chemical components in urinary stones

M. Pucetaite, V. Hendrixson, A. Zelvys, F. Jankevicius, R. Tyla, J. Ceponkus, V. Sablinskas

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 816 KB

english, 2013

22

Structure of dimethylphenyl betaine hydrochloride studied by X-ray diffraction, DFT calculation, NMR and FTIR spectra

M. Szafran, A. Katrusiak, Z. Dega-Szafran, I. Kowalczyk

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 565 KB

english, 2013

23

Vibrational excitation of adsorbed molecules by low-energy photon-emitted electrons: A dynamical model

A. González Ureña, H.H. Telle, J. Tornero

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 620 KB

english, 2013

24

NLO crystals of bis[1-(diaminomethylene)thiouron-1-ium] tartate(2−) hemihydrate and deuterated [1-(diaminomethylene)thiouron-1-ium] tartate(−)

Genivaldo Julio Perpétuo, Jan Janczak

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.24 MB

english, 2013

25

Time-resolved fluorescence and fluorescence anisotropy of calix[4]arene: Elucidation of the excitation energies of various conformers

Bong Hyun Boo, Hyun Sook Kim, Sang Gon Koh, Minyung Lee, Kwanghyun No

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 803 KB

english, 2013

26

Structural properties and Raman spectroscopy of rhombohedral La1−xNaxMnO3 (0.075 ≤ x ≤ 0.15)

Neha Dodiya, Dinesh Varshney

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 745 KB

english, 2013

27

Structure–property correlation of benzoyl thiourea derivatives as organogelators

Yao-Dong Huang, Xue-Lin Dong, Li-Li Zhang, Wei Chai, Ji-Young Chang

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 926 KB

english, 2013

28

Synthesis of chromium(III) complex with 1-hydroxy-2-pyridinone-6-carboxylic acid as insulin-mimetic agent and its spectroscopic and computational studies

Nuttawisit Yasarawan, Khajadpai Thipyapong, Somsak Sirichai, Vithaya Ruangpornvisuti

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 795 KB

english, 2013

29

Structural study and characterization of the dipeptide 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino) pentanoyl] amino] acetic acid by vibrational spectroscopy and DFT calculations

Patricio Leyton, Carolina Paipa, Andrés Berrios, Antonio Zárate, María Victoria Castillo, Silvia Antonia Brandán

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 427 KB

english, 2013

30

Investigation of the mechanism of ozonolysis of (Z)-3-methyl-2-pentene using matrix isolation infrared spectroscopy

Bridgett E. Coleman, Bruce S. Ault

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 780 KB

english, 2013

31

Synthesis, spectroscopic characterization and biological activity of cis-[Ru(hesperidin)(1,10′-phenanthroline)2](PF6) complex

Regina M.M. Oliveira, Juliana F. de Souza Daniel, Rose M. Carlos

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 869 KB

english, 2013

32

A hexaureachromium(III) complex as a molecular receptor for oxoanions

Ritu Bala, Monika Kashyap, Amrinder Kaur, Amalija Golobič

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 1.58 MB

english, 2013

33

2H and 133Cs nuclear magnetic resonance study of Cs3D(SO4)2 single crystals in laboratory and rotating frames

Ae Ran Lim, Sun Ha Kim, Se-Young Jeong

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 622 KB

english, 2013

34

Adsorption geometry of propranolol enantiomers on silver nanoparticles

Rares Stiufiuc, Cristian Iacovita, Constantin M. Lucaciu, Gabriela Stiufiuc, Raul Nicoara, Mircea Oltean, Vasile Chis, Ede Bodoki

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 819 KB

english, 2013

35

A Z′ = 6 crystal structure of (E)-N,N′-dicyclohexylacetamidine

Michael Krasnopolski, Rüdiger W. Seidel, Richard Goddard, Jürgen Breidung, Manuela V. Winter, Anjana Devi, Roland A. Fischer

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 664 KB

english, 2013

36

Nitrogen and carbon CPMAS NMR investigations of keto–enol tautomerism in asymmetric o-hydroxy Schiff bases

Wojciech Schilf, Bohdan Kamieński, Krunoslav Užarević

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 462 KB

english, 2013

37

Gold nanorods–hemoglobin bio-conjugate: Spectroscopy studies

Sorina Garabagiu

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 907 KB

english, 2013

38

Crystal structure and DFT studies of N1,N6-Di(9H-fluoren-9-ylidene)hexane-1,6-diamine

Meirong Yuan, Zhuomin Li

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 758 KB

english, 2013

39

Effect of ligands on the photoluminescence properties of water-soluble PbS quantum dots

Yaxin Yu, Kexin Zhang, Shuqing Sun

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 930 KB

english, 2013

40

Editorial board

Journal:

Journal of Molecular Structure

Year:

2013

Language:

english

File:

PDF, 27 KB

english, 2013

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