| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of mechanism of forming bis-heterocyclic compound with Si and Ge between silylene germylene (H2Si=Ge:) and formaldehyde
|
Lu, Xiuhui
|
|
2012
|
23 |
6 |
p. 1769-1775
|
artikel
|
| 2 |
A quantum chemical study of conformational and tautomeric preferences, intramolecular hydrogen bonding and π-electron delocalization on dinitrosomethane; in gas phase and water solution
|
Mohammadzadeh Jahani, P.
|
|
2012
|
23 |
6 |
p. 1941-1951
|
artikel
|
| 3 |
A topological pattern for the understanding of the stability and aromaticity of closo-boranes: constructing closo-borane from nido-boranes
|
Liao, Rongbao
|
|
2012
|
23 |
6 |
p. 1797-1800
|
artikel
|
| 4 |
Binding of anticancer drug Ru(η6-C6H5(CH2)2OH)Cl2(DAPTA) to DNA purine bases and amino acid residues: a theoretical study
|
Fu, Qiulan
|
|
2012
|
23 |
6 |
p. 1931-1940
|
artikel
|
| 5 |
BN-Substituted fullerenes C60−2x(BN)x: a computational 11B and 15N NMR study
|
Anafcheh, Maryam
|
|
2012
|
23 |
6 |
p. 1921-1929
|
artikel
|
| 6 |
Can anion interaction accelerate transformation of cytosine tautomers? Detailed view form QTAIM analysis
|
Jebeli Javan, Marjan
|
|
2012
|
23 |
6 |
p. 1843-1855
|
artikel
|
| 7 |
Co-adsorption of CO molecules at the open ends of MgO nanotubes
|
Beheshtian, Javad
|
|
2012
|
23 |
6 |
p. 1981-1986
|
artikel
|
| 8 |
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
|
Rybarczyk-Pirek, Agnieszka J.
|
|
2012
|
23 |
6 |
p. 1739-1749
|
artikel
|
| 9 |
Computational study of aza-adamantanes as multivalent bases
|
Sabzyan, Hassan
|
|
2012
|
23 |
6 |
p. 1971-1979
|
artikel
|
| 10 |
Conformational polymorphism in bicalutamide: a quantum chemical study
|
Dhaked, Devendra K.
|
|
2012
|
23 |
6 |
p. 1857-1866
|
artikel
|
| 11 |
Density functional calculation on a high energy density compound having the formula C2OH4−n(NO2)n
|
Chi, Weijie
|
|
2012
|
23 |
6 |
p. 1837-1841
|
artikel
|
| 12 |
Electronic properties of thienylene vinylene oligomers: synthesis and theoretical study
|
Neculqueo, G.
|
|
2012
|
23 |
6 |
p. 1751-1760
|
artikel
|
| 13 |
Geometries and stabilities of transition metals doped perfect and Stone–Wales defective armchair (5,5) boron nitride nanotubes
|
Tontapha, Sarawut
|
|
2012
|
23 |
6 |
p. 1819-1830
|
artikel
|
| 14 |
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
|
Corrêa, Rodrigo S.
|
|
2012
|
23 |
6 |
p. 1809-1818
|
artikel
|
| 15 |
Hydrogen bonding ability and acid–base behavior of formylphosphinous acid: an isostere of formohydroxamic acid
|
Kaur, Damanjit
|
|
2012
|
23 |
6 |
p. 1879-1890
|
artikel
|
| 16 |
Interplay of thermochemistry and Structural Chemistry, the journal (volume 23, 2012, issues 1–3) and the discipline
|
Ponikvar-Svet, Maja
|
|
2012
|
23 |
6 |
p. 2019-2037
|
artikel
|
| 17 |
Modeling the electronic structure of formamide: an acid/base amphoteric solvent
|
Szatyłowicz, Halina
|
|
2012
|
23 |
6 |
p. 1711-1721
|
artikel
|
| 18 |
Molecular level investigation of the dynamic structure model in molten and solid alkali glasses
|
Bakk, István P.
|
|
2012
|
23 |
6 |
p. 1729-1738
|
artikel
|
| 19 |
QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids
|
Toropov, Andrey A.
|
|
2012
|
23 |
6 |
p. 1891-1904
|
artikel
|
| 20 |
QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES
|
Toropova, A. P.
|
|
2012
|
23 |
6 |
p. 1873-1878
|
artikel
|
| 21 |
Quantum chemical topology investigation on structure, electronic properties and interaction of CuNgn + (n = 1–3, Ng = He, Ne)
|
Xinying, Li
|
|
2012
|
23 |
6 |
p. 1831-1836
|
artikel
|
| 22 |
Reaction paths of BCl3 + CH4 + H2 in the chemical vapor deposition process
|
Liu, Yan
|
|
2012
|
23 |
6 |
p. 1677-1692
|
artikel
|
| 23 |
Structural topology and dimensional reduction in uranyl oxysalts: eight novel phases in the methylamine–(UO2)(NO3)2–H2SeO4–H2O system
|
Kovrugin, Vadim M.
|
|
2012
|
23 |
6 |
p. 2003-2017
|
artikel
|
| 24 |
Structure and theoretical approaches to a chalcone derivative
|
Oliveira, Guilherme R. de
|
|
2012
|
23 |
6 |
p. 1667-1676
|
artikel
|
| 25 |
Synthesis and characterization of a three-dimensional framework built up of paradodecatungstate-B clusters and transition metals as linkers
|
Qu, Xiaoshu
|
|
2012
|
23 |
6 |
p. 1867-1872
|
artikel
|
| 26 |
Synthesis, NMR and X-ray structure analysis of macrolide aglycons
|
Ćaleta, Irena
|
|
2012
|
23 |
6 |
p. 1785-1796
|
artikel
|
| 27 |
Synthesis, X-ray structural analysis, and cytotoxic activity of some new androstane d-homo lactone derivatives
|
Djurendić, Evgenija A.
|
|
2012
|
23 |
6 |
p. 1761-1767
|
artikel
|
| 28 |
Theoretical investigation of reaction mechanisms of alkaline hydrolysis of 2,3,6-trinitro-β-d-glucopyranose as a monomer of nitrocellulose
|
Shukla, Manoj K.
|
|
2012
|
23 |
6 |
p. 1905-1920
|
artikel
|
| 29 |
Theoretical investigation of the noble gas molecular anions XAuNgX− and HAuNgX− (X = F, Cl, Br; Ng = Xe, Kr, Ar)
|
Liu, Guoqun
|
|
2012
|
23 |
6 |
p. 1693-1710
|
artikel
|
| 30 |
Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, and nitroimidazoles and their N-oxides
|
Ravi, P.
|
|
2012
|
23 |
6 |
p. 1953-1970
|
artikel
|
| 31 |
Theoretical study on the structures and stabilities of silacyclopropylidenoids
|
Yıldız, Cem Burak
|
|
2012
|
23 |
6 |
p. 1777-1784
|
artikel
|
| 32 |
Thermochemical properties of some vinyl chloride-induced DNA lesions: detailed view from NBO & AIM analysis
|
Aliakbar Tehrani, Zahra
|
|
2012
|
23 |
6 |
p. 1987-2001
|
artikel
|
| 33 |
Thermodynamic behavior and stability constants of lanthanides–Schiff base complexes in mixed aqueous solvents
|
Mahmoud, Faten Z.
|
|
2012
|
23 |
6 |
p. 1723-1728
|
artikel
|
| 34 |
The shuffling multivariate adaptive regression splines and adaptive neuro-fuzzy inference system as tools for QSPR study bioconcentration factors of polychlorinated biphenyls (PCBs)
|
Zarei, Kobra
|
|
2012
|
23 |
6 |
p. 1801-1807
|
artikel
|
| 35 |
Ulf Lagerkvist and his Nobel histories
|
Hargittai, Istvan
|
|
2012
|
23 |
6 |
p. 1663-1666
|
artikel
|
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