| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of mechanism of forming a spiro-ge-heterocyclic ring compound
|
Lu, Xiuhui
|
|
2012
|
24 |
1 |
p. 159-164
|
artikel
|
| 2 |
Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes
|
Beheshtian, Javad
|
|
2012
|
24 |
1 |
p. 165-170
|
artikel
|
| 3 |
A combined experimental and theoretical approach for radical-scavenging activity of edaravone and its related derivatives
|
Borges, Rosivaldo S.
|
|
2012
|
24 |
1 |
p. 349-355
|
artikel
|
| 4 |
A computational investigation of the effect of the double bond on the conformations of seven membered rings
|
Groenewald, Ferdinand
|
|
2012
|
24 |
1 |
p. 243-250
|
artikel
|
| 5 |
A DFT investigation on hydrogen- and halogen-bonding interactions in dichloroacetic acid: application of NMR-GIAO and Bader theories
|
Esrafili, Mehdi D.
|
|
2012
|
24 |
1 |
p. 39-47
|
artikel
|
| 6 |
Charge-transfer complexes of meso-substituted porphines
|
Jose-Larong, Judy Fe F.
|
|
2012
|
24 |
1 |
p. 113-122
|
artikel
|
| 7 |
Computational identification of a global carbon–sulfur triply bonded isomer SCBO
|
Guo, Chen
|
|
2012
|
24 |
1 |
p. 263-270
|
artikel
|
| 8 |
Computational studies on 3,5,7,10,12,14,15,16-octanitro-3,5,7,10,12,14,15,16-octaaza-pentacyclo[7.5.1.12,8.04,13.06,11]hexadecane as potential high-energy-density compound
|
Zhao, Guozheng
|
|
2012
|
24 |
1 |
p. 139-145
|
artikel
|
| 9 |
Conformational aspects of glutathione tripeptide: electron density topological & natural bond orbital analyses
|
Aliakbar Tehrani, Zahra
|
|
2012
|
24 |
1 |
p. 147-158
|
artikel
|
| 10 |
DFT study on Thiotepa and Tepa interactions with their DNA receptor
|
Torabifard, Hedieh
|
|
2012
|
24 |
1 |
p. 1-11
|
artikel
|
| 11 |
Electronic structures, intramolecular interactions, and aromaticity of substituted 1-(2-iminoethylidene) silan amine: a density functional study
|
Raissi, Heidar
|
|
2012
|
24 |
1 |
p. 123-137
|
artikel
|
| 12 |
First principles study and database analyses of structural preferences for sodium ion (Na+) solvation and coordination
|
Neela, Y. Indra
|
|
2012
|
24 |
1 |
p. 67-79
|
artikel
|
| 13 |
Inclusion of Cl− or Br− anions within host framework formed by second-sphere interactions
|
Guo, Fang
|
|
2012
|
24 |
1 |
p. 105-111
|
artikel
|
| 14 |
Influence of insertion of a noble gas atom on halogen bonding in H2O···XCCNgF and H3N···XCCNgF (X = Cl and Br; Ng = Ar, Kr, and Xe) complexes
|
Li, Qing-Zhong
|
|
2012
|
24 |
1 |
p. 25-31
|
artikel
|
| 15 |
Microwave, Raman and infrared spectra, r0 structural parameters, conformational stability, and ab initio calculations of cyclobutylisocyanate
|
Zhou, Sarah Xiaohua
|
|
2012
|
24 |
1 |
p. 201-214
|
artikel
|
| 16 |
Molecular structure and relative stability of trans and cis isomers of formanilide: gas-phase electron diffraction and quantum chemical studies
|
Marochkin, Ilya I.
|
|
2012
|
24 |
1 |
p. 233-242
|
artikel
|
| 17 |
Molecular structure of carphedon as studied by gas electron diffraction and quantum chemical calculations
|
Ksenafontov, Denis N.
|
|
2012
|
24 |
1 |
p. 171-179
|
artikel
|
| 18 |
Non-fused polyaromatic hydrocarbons: interactions of aromatic and antiaromatic rings through a CC bond
|
Lawson, Daniel B.
|
|
2012
|
24 |
1 |
p. 223-232
|
artikel
|
| 19 |
Prediction and characterization of halogen–hydride interaction in CunHn···ClC2Z and CunH···ClC2Z complexes (n = 2–5; Z = H, F, CH3)
|
Mohajeri, Afshan
|
|
2012
|
24 |
1 |
p. 339-348
|
artikel
|
| 20 |
QSPR with extended topochemical atom (ETA) indices. 4. Modeling aqueous solubility of drug like molecules and agrochemicals following OECD guidelines
|
Das, Rudra Narayan
|
|
2012
|
24 |
1 |
p. 303-331
|
artikel
|
| 21 |
Reversible crystal-to-crystal phase transition of a 4,4′-bipyridine-linked dinuclear copper(II) complex
|
Seidel, Rüdiger W.
|
|
2012
|
24 |
1 |
p. 181-189
|
artikel
|
| 22 |
Schiff base compounds derived from (R)-3-phenyl-2-phthalimidopropionic acid: photochromism, solvatochromism, and fluorescence
|
Wang, Qinghua
|
|
2012
|
24 |
1 |
p. 295-301
|
artikel
|
| 23 |
Solvent-free synthesis and crystal structures of s-cis and s-transN,N′-bis(2-hydroxycyclohexyl)ethane-1,2-diamine
|
Hakimi, Mohammad
|
|
2012
|
24 |
1 |
p. 81-88
|
artikel
|
| 24 |
Specificity of 15N NMR chemical shifts to the nature of substituents and tautomerism in substituted pyridine N-oxides
|
Puszko, Aniela
|
|
2012
|
24 |
1 |
p. 333-337
|
artikel
|
| 25 |
Structure-based evaluation of the regioselectivity in bifurcated hydrogen bonds
|
Li, Lin
|
|
2012
|
24 |
1 |
p. 97-104
|
artikel
|
| 26 |
Synthesis, spectroscopic characterization, X-ray structure, and DFT calculations of [Cu(tppz)(SCN)2]
|
Machura, B.
|
|
2012
|
24 |
1 |
p. 89-96
|
artikel
|
| 27 |
The effect of methylation on the hydrogen-bonding and stacking interaction of nucleic acid bases
|
Song, Qixia
|
|
2012
|
24 |
1 |
p. 55-65
|
artikel
|
| 28 |
The explicit interactions of five-membered saturated heterocyclics containing one and two heteroatoms with single water molecule
|
Kaur, Damanjit
|
|
2012
|
24 |
1 |
p. 357-367
|
artikel
|
| 29 |
The non-covalent bindings of CF2Cl2 with NO and SO2
|
Ji, Wen-Yan
|
|
2012
|
24 |
1 |
p. 49-54
|
artikel
|
| 30 |
Theoretical and experimental study of lone pair interactions in THF/chloranilic acid system
|
AlDamen, Murad A.
|
|
2012
|
24 |
1 |
p. 215-222
|
artikel
|
| 31 |
Theoretical studies on the rotamers and dynamic behaviors of ethyl-5-acetyl-4-(3′,4′-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
|
Abdoli-Senejani, Masumeh
|
|
2012
|
24 |
1 |
p. 191-200
|
artikel
|
| 32 |
Theoretical study of molecular interactions of sulfur ylide with HF, HCN, and HN3
|
Zabaradsti, Abedien
|
|
2012
|
24 |
1 |
p. 271-277
|
artikel
|
| 33 |
Theoretical study on the interaction of glutathione with group IA (Li+, Na+, K+), IIA (Be2+, Mg2+, Ca2+), and IIIA (Al3+) metal cations
|
Liu, Jianhua
|
|
2012
|
24 |
1 |
p. 251-261
|
artikel
|
| 34 |
Theoretical study on the reaction mechanism of NO and CO catalyzed by Rh atom
|
Xu, Qian-Qian
|
|
2012
|
24 |
1 |
p. 13-23
|
artikel
|
| 35 |
Theoretical study on the reaction mechanisms between propadienylidene and R–H (R=F, OH, NH2, CH3): an alternative approach to the formation of alkyne
|
Tan, Xiaojun
|
|
2012
|
24 |
1 |
p. 33-38
|
artikel
|
| 36 |
Thermochemical properties of gaseous and liquid polychlorinated biphenyls, polychlorinated dibenzo-p-dioxins, and dibenzofurans
|
Kulikova, Tatyana V.
|
|
2012
|
24 |
1 |
p. 285-293
|
artikel
|
| 37 |
Uniaxial negative thermal expansion in crystals of tienoxolol
|
Nicolaï, Béatrice
|
|
2012
|
24 |
1 |
p. 279-283
|
artikel
|
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