| no |
title |
author |
magazine |
year |
volume |
issue |
page(s) |
type |
| 1 |
Ab initio study of mechanism of cycloaddition reaction between H2Ge = Ge: and acetone
|
Ming, Jingjing
|
|
2014
|
25 |
6 |
p. 1669-1675
|
article
|
| 2 |
A computational study of proton transfer and solvent effect on nitroamino[1,3,5]triazine-based ammonium energetic salts
|
Wang, Fang
|
|
2014
|
25 |
6 |
p. 1785-1793
|
article
|
| 3 |
A density functional study of oxorhenium(V) complexes incorporating quinoline or isoquinoline carboxylic acids: structural, spectroscopic, and electronic properties
|
Machura, B.
|
|
2014
|
25 |
6 |
p. 1607-1623
|
article
|
| 4 |
A first principle study of pristine and BN-doped graphyne family
|
Singh, Ngangbam Bedamani
|
|
2014
|
25 |
6 |
p. 1695-1710
|
article
|
| 5 |
Arene-fused 1,2-oxazole N-oxides and derivatives. The impact of the N–O dipole and substitution on their aromatic character and reactivity profile. Can it be a useful structure in synthesis? A theoretical insight
|
Kozielewicz, Paweł
|
|
2014
|
25 |
6 |
p. 1837-1846
|
article
|
| 6 |
A theoretical study of the thermodynamic and hydrogen-bond basicity of TEMPO radical and related nitroxides
|
Alkorta, Ibon
|
|
2014
|
25 |
6 |
p. 1873-1880
|
article
|
| 7 |
Carl Djerassi, structural chemist turned author/playwright, has published a new autobiography, In Retrospect: From the Pill to the Pen
|
Hargittai, Istvan
|
|
2014
|
25 |
6 |
p. 1597-1600
|
article
|
| 8 |
Change of microstructure of polyimide thin films under the action of supercritical carbon dioxide and its influence on dielectric constant
|
Ronova, I. A.
|
|
2014
|
25 |
6 |
p. 1687-1694
|
article
|
| 9 |
Computational studies of the intermolecular interactions in dimers of the bowl-shaped sumanene molecule
|
Karunarathna, A. A. S.
|
|
2014
|
25 |
6 |
p. 1831-1836
|
article
|
| 10 |
Correlations of limiting oxygen index with structural polyphosphoester features by QSPR approaches
|
Funar-Timofei, Simona
|
|
2014
|
25 |
6 |
p. 1847-1863
|
article
|
| 11 |
DFT, AIM, and NBO study of the interaction of simple and sulfur-doped graphenes with molecular halogens, CH3OH, CH3SH, H2O, and H2S
|
Tavakol, Hossein
|
|
2014
|
25 |
6 |
p. 1659-1667
|
article
|
| 12 |
Diamondoids approach to electronic, structural, and vibrational properties of GeSi superlattice nanocrystals: a first-principles study
|
Abdulsattar, Mudar Ahmed
|
|
2014
|
25 |
6 |
p. 1811-1818
|
article
|
| 13 |
Energy requirements of the reactions of kaempferol and selected radical species in different media: towards the prediction of the possible radical scavenging mechanisms
|
Dimitrić Marković, Jasmina M.
|
|
2014
|
25 |
6 |
p. 1795-1804
|
article
|
| 14 |
Erratum to: Naphthologs of overcrowded bistricyclic aromatic enes: (E)-bisbenzo[a]fluorenylidene
|
Assadi, Naela
|
|
2014
|
25 |
6 |
p. 1901-1902
|
article
|
| 15 |
First-principles DFT study of cyclic and acyclic nucleoside phosphonates
|
Kumar, Vipin
|
|
2014
|
25 |
6 |
p. 1725-1732
|
article
|
| 16 |
Gregory S. Girolami and Alfred P. Sattelberger (Editors-in-Chief): Inorganic Syntheses, Volume 36
|
Kauffman, George B.
|
|
2014
|
25 |
6 |
p. 1895-1896
|
article
|
| 17 |
Impact of metal cation complexation and protonation on tautomeric and resonance forms of the oxaalkyl Schiff bases derived from 5-substituted salicylaldehyde and 2-hydroxy-1-naphthlaldehyde
|
Pyta, Krystian
|
|
2014
|
25 |
6 |
p. 1733-1746
|
article
|
| 18 |
Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 5–6) and the discipline
|
Ponikvar-Svet, Maja
|
|
2014
|
25 |
6 |
p. 1881-1894
|
article
|
| 19 |
Intramolecular H-transfer in CH2OO and cis-HO3
|
Valadbeigi, Younes
|
|
2014
|
25 |
6 |
p. 1759-1763
|
article
|
| 20 |
Jan. C. A. Boeyens: The chemistry of matter waves
|
Brown, I. David
|
|
2014
|
25 |
6 |
p. 1897-1899
|
article
|
| 21 |
Mechanism and kinetics of the atmospheric degradation of perfluoropolymethylisopropyl ether by OH radical: a theoretical study
|
Ponnusamy, S.
|
|
2014
|
25 |
6 |
p. 1773-1783
|
article
|
| 22 |
Molecular structure and conformations of 1-phenyl-1-silacyclohexane from gas-phase electron diffraction and quantum chemical calculations
|
Shainyan, Bagrat A.
|
|
2014
|
25 |
6 |
p. 1677-1685
|
article
|
| 23 |
NiO nanocone as a CO sensor: DFT investigation
|
Nagarajan, V.
|
|
2014
|
25 |
6 |
p. 1765-1771
|
article
|
| 24 |
β-Nitroso-o-quinone methides: potent intermediates in organic chemistry and biology. The impact of the NO group on their structure and reactivity profile: a theoretical insight
|
Kozielewicz, Paweł
|
|
2014
|
25 |
6 |
p. 1711-1723
|
article
|
| 25 |
On the structure of Zn(II) and Cu(II) cyanin complexes in aqueous solution
|
García Bugarín, Mercedes
|
|
2014
|
25 |
6 |
p. 1647-1657
|
article
|
| 26 |
Pressure-induced structure and properties of crystalline β-FOX-7 by LDA and GGA calculations
|
Xiang, Fang
|
|
2014
|
25 |
6 |
p. 1625-1633
|
article
|
| 27 |
Quantum chemical study of the interaction between selenium analog of methimazole as an anti-thyroid drug and metal cations
|
Roohi, Hossein
|
|
2014
|
25 |
6 |
p. 1635-1645
|
article
|
| 28 |
Spin crossover in monoadducts of Co(Salen) with pyridine and imidazole: a quantum chemical study
|
Starikov, A. G.
|
|
2014
|
25 |
6 |
p. 1865-1871
|
article
|
| 29 |
Theoretical study of H⋯P and X⋯P interactions of methylphosphines with HSX molecules
|
Zabardasti, Abedien
|
|
2014
|
25 |
6 |
p. 1819-1829
|
article
|
| 30 |
Theoretical study on the isomerization and tautomerism in barbituric acid
|
Valadbeigi, Younes
|
|
2014
|
25 |
6 |
p. 1805-1810
|
article
|
| 31 |
Theoretical study on the small carbon nano-ladders
|
Valadbeigi, Younes
|
|
2014
|
25 |
6 |
p. 1601-1606
|
article
|
| 32 |
X-ray structural analysis and antitumor activity of new salicylic acid derivatives
|
Djurendić, Evgenija A.
|
|
2014
|
25 |
6 |
p. 1747-1758
|
article
|
Journal description