Structure and theoretical approaches to a chalcone derivative Guilherme R. de OliveiraHeibbe Cristhian B. de OliveiraFelipe T. Martins Original Research 29 February 2012 Pages: 1667 - 1676
Reaction paths of BCl3 + CH4 + H2 in the chemical vapor deposition process Yan LiuKehe SuLitong Zhang Original Research 29 February 2012 Pages: 1677 - 1692
Theoretical investigation of the noble gas molecular anions XAuNgX− and HAuNgX− (X = F, Cl, Br; Ng = Xe, Kr, Ar) Guoqun LiuYanli ZhangWangxi Zhang Original Research 29 February 2012 Pages: 1693 - 1710
Modeling the electronic structure of formamide: an acid/base amphoteric solvent Halina SzatyłowiczTadeusz M. KrygowskiMarcin Palusiak Original Research 06 March 2012 Pages: 1711 - 1721
Thermodynamic behavior and stability constants of lanthanides–Schiff base complexes in mixed aqueous solvents Faten Z. MahmoudMohamed F. M. Eid Original Research 06 March 2012 Pages: 1723 - 1728
Molecular level investigation of the dynamic structure model in molten and solid alkali glasses István P. BakkIstván DemeLászló Nyulászi Original Research 07 March 2012 Pages: 1729 - 1738
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 Original Research Open access 09 March 2012 Pages: 1739 - 1749
Electronic properties of thienylene vinylene oligomers: synthesis and theoretical study G. NeculqueoV. Rojas FuentesF. Martínez Original Research 09 March 2012 Pages: 1751 - 1760
Synthesis, X-ray structural analysis, and cytotoxic activity of some new androstane d-homo lactone derivatives Evgenija A. DjurendićMarina P. SavićKatarina M. Penov Gaši OriginalPaper 13 March 2012 Pages: 1761 - 1767
Ab initio study of mechanism of forming bis-heterocyclic compound with Si and Ge between silylene germylene (H2Si=Ge:) and formaldehyde Xiuhui LuZhenxia LianZhina Wang Original Research 14 March 2012 Pages: 1769 - 1775
Theoretical study on the structures and stabilities of silacyclopropylidenoids Cem Burak YıldızAkın Azizoglu Original Research 15 March 2012 Pages: 1777 - 1784
Synthesis, NMR and X-ray structure analysis of macrolide aglycons Irena ĆaletaAna ČikošSulejman Alihodžić Original Research 15 March 2012 Pages: 1785 - 1796
A topological pattern for the understanding of the stability and aromaticity of closo-boranes: constructing closo-borane from nido-boranes Rongbao LiaoZhimei TianRongjian Sa Original Research 17 March 2012 Pages: 1797 - 1800
The shuffling multivariate adaptive regression splines and adaptive neuro-fuzzy inference system as tools for QSPR study bioconcentration factors of polychlorinated biphenyls (PCBs) Kobra ZareiZohre Salehabadi Original Research 20 March 2012 Pages: 1801 - 1807
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. CorrêaMarcelo H. dos SantosJavier Ellena Original Research 20 March 2012 Pages: 1809 - 1818
Geometries and stabilities of transition metals doped perfect and Stone–Wales defective armchair (5,5) boron nitride nanotubes Sarawut TontaphaNongnit MorakotBanchob Wanno Original Research 21 March 2012 Pages: 1819 - 1830
Quantum chemical topology investigation on structure, electronic properties and interaction of CuNg n + (n = 1–3, Ng = He, Ne) Li XinyingCheng XiuyingCao Xue Original Research 23 March 2012 Pages: 1831 - 1836
Density functional calculation on a high energy density compound having the formula C2OH4−n (NO2) n Weijie ChiLulin LiHaishun Wu Original Research 27 March 2012 Pages: 1837 - 1841
Can anion interaction accelerate transformation of cytosine tautomers? Detailed view form QTAIM analysis Marjan Jebeli JavanZahra Aliakbar TehraniZahra Jamshidi Original Research 30 March 2012 Pages: 1843 - 1855
Conformational polymorphism in bicalutamide: a quantum chemical study Devendra K. DhakedVaibhav JainPrasad V. Bharatam Original Research 30 March 2012 Pages: 1857 - 1866
Synthesis and characterization of a three-dimensional framework built up of paradodecatungstate-B clusters and transition metals as linkers Xiaoshu QuYanyan YangXiaoyang Yu Original Research 03 April 2012 Pages: 1867 - 1872
QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES A. P. ToropovaA. A. ToropovJ. Leszczynski Original Research 03 April 2012 Pages: 1873 - 1878
Hydrogen bonding ability and acid–base behavior of formylphosphinous acid: an isostere of formohydroxamic acid Damanjit KaurRuchi Kohli Original Research 07 April 2012 Pages: 1879 - 1890
QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids Andrey A. ToropovAlla P. ToropovaGiuseppina Gini Original Research 07 April 2012 Pages: 1891 - 1904
Theoretical investigation of reaction mechanisms of alkaline hydrolysis of 2,3,6-trinitro-β-d-glucopyranose as a monomer of nitrocellulose Manoj K. ShuklaFrances Hill Original Research 08 April 2012 Pages: 1905 - 1920
BN-Substituted fullerenes C60−2x (BN) x : a computational 11B and 15N NMR study Maryam AnafchehReza Ghafouri Original Research 13 April 2012 Pages: 1921 - 1929
Binding of anticancer drug Ru(η 6 -C6H5(CH2)2OH)Cl2(DAPTA) to DNA purine bases and amino acid residues: a theoretical study Qiulan FuLixin ZhouJuan Li Original Research 13 April 2012 Pages: 1931 - 1940
A quantum chemical study of conformational and tautomeric preferences, intramolecular hydrogen bonding and π-electron delocalization on dinitrosomethane; in gas phase and water solution P. Mohammadzadeh JahaniA. NowrooziM. Hassani Original Research 17 April 2012 Pages: 1941 - 1951
Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, and nitroimidazoles and their N-oxides P. RaviSurya P. Tewari Original Research 03 May 2012 Pages: 1953 - 1970
Computational study of aza-adamantanes as multivalent bases Hassan SabzyanBehnaz Saed Original Research 03 May 2012 Pages: 1971 - 1979
Co-adsorption of CO molecules at the open ends of MgO nanotubes Javad BeheshtianMohammad T. BaeiAli Ahmadi Peyghan Original Research 03 May 2012 Pages: 1981 - 1986
Thermochemical properties of some vinyl chloride-induced DNA lesions: detailed view from NBO & AIM analysis Zahra Aliakbar TehraniHedieh TorabifardAlireza Fattahi Original Research 06 May 2012 Pages: 1987 - 2001
Structural topology and dimensional reduction in uranyl oxysalts: eight novel phases in the methylamine–(UO2)(NO3)2–H2SeO4–H2O system Vadim M. KovruginVladislav V. GurzhiySergey V. Krivovichev Original Research 06 May 2012 Pages: 2003 - 2017
Interplay of thermochemistry and Structural Chemistry, the journal (volume 23, 2012, issues 1–3) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 09 October 2012 Pages: 2019 - 2037