Volume 23, Issue 6, December 2012

ISSN: 1040-0400 (Print) 1572-9001 (Online)

In this issue (35 articles)

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    Editorial

    Ulf Lagerkvist and his Nobel histories

    Istvan Hargittai Pages 1663-1666
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    Original Research

    Structure and theoretical approaches to a chalcone derivative

    Guilherme R. de Oliveira, Heibbe Cristhian B. de Oliveira… Pages 1667-1676
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    Original Research

    Reaction paths of BCl3 + CH4 + H2 in the chemical vapor deposition process

    Yan Liu, Kehe Su, Qingfeng Zeng, Laifei Cheng, Litong Zhang Pages 1677-1692
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    Original Research

    Theoretical investigation of the noble gas molecular anions XAuNgX− and HAuNgX− (X = F, Cl, Br; Ng = Xe, Kr, Ar)

    Guoqun Liu, Yanli Zhang, Xue Bai, Fang He, Xianxi Zhang… Pages 1693-1710
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    Original Research

    Modeling the electronic structure of formamide: an acid/base amphoteric solvent

    Halina Szatyłowicz, Tadeusz M. Krygowski, Marcin Palusiak Pages 1711-1721
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    Original Research

    Thermodynamic behavior and stability constants of lanthanides–Schiff base complexes in mixed aqueous solvents

    Faten Z. Mahmoud, Mohamed F. M. Eid Pages 1723-1728
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    Original Research

    Molecular level investigation of the dynamic structure model in molten and solid alkali glasses

    István P. Bakk, István Deme, Dénes Szieberth, László Nyulászi Pages 1729-1738
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  8. Original Research

    Co-crystal/salt crystal structure disorder of trichloroacetic acid–N-methylurea complex with double system of homo- and heteronuclear O–H···O/N–H···O hydrogen bonds: X-ray investigation, ab initio and DFT studies

    Agnieszka J. Rybarczyk-Pirek Pages 1739-1749
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    Original Research

    Electronic properties of thienylene vinylene oligomers: synthesis and theoretical study

    G. Neculqueo, V. Rojas Fuentes, A. López, R. Matute, S. O. Vásquez… Pages 1751-1760
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    OriginalPaper

    Synthesis, X-ray structural analysis, and cytotoxic activity of some new androstane d-homo lactone derivatives

    Evgenija A. Djurendić, Marina P. Savić, Olivera R. Klisurić… Pages 1761-1767
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    Original Research

    Ab initio study of mechanism of forming bis-heterocyclic compound with Si and Ge between silylene germylene (H2Si=Ge:) and formaldehyde

    Xiuhui Lu, Zhenxia Lian, Yongqing Li, Zhina Wang Pages 1769-1775
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    Original Research

    Theoretical study on the structures and stabilities of silacyclopropylidenoids

    Cem Burak Yıldız, Akın Azizoglu Pages 1777-1784
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    Original Research

    Synthesis, NMR and X-ray structure analysis of macrolide aglycons

    Irena Ćaleta, Ana Čikoš, Dinko Žiher, Ivica Đilović, Marko Dukši… Pages 1785-1796
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    Original Research

    A topological pattern for the understanding of the stability and aromaticity of closo-boranes: constructing closo-borane from nido-boranes

    Rongbao Liao, Zhimei Tian, Yumin Cui, Rongjian Sa Pages 1797-1800
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    Original Research

    The shuffling multivariate adaptive regression splines and adaptive neuro-fuzzy inference system as tools for QSPR study bioconcentration factors of polychlorinated biphenyls (PCBs)

    Kobra Zarei, Zohre Salehabadi Pages 1801-1807
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    Original Research

    Host–guest interactions between xanthones and water: the role of O–H···O, C–H···O, and π···π contacts in the channel- and cage-type frameworks

    Rodrigo S. Corrêa, Marcelo H. dos Santos, Tanus J. Nagem… Pages 1809-1818
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    Original Research

    Geometries and stabilities of transition metals doped perfect and Stone–Wales defective armchair (5,5) boron nitride nanotubes

    Sarawut Tontapha, Nongnit Morakot, Vithaya Ruangpornvisuti… Pages 1819-1830
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    Original Research

    Quantum chemical topology investigation on structure, electronic properties and interaction of CuNg n + (n = 1–3, Ng = He, Ne)

    Li Xinying, Cheng Xiuying, Cao Xue Pages 1831-1836
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    Original Research

    Density functional calculation on a high energy density compound having the formula C2OH4−n (NO2) n

    Weijie Chi, Lulin Li, Butong Li, Haishun Wu Pages 1837-1841
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    Original Research

    Can anion interaction accelerate transformation of cytosine tautomers? Detailed view form QTAIM analysis

    Marjan Jebeli Javan, Zahra Aliakbar Tehrani, Alireza Fattahi… Pages 1843-1855
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