| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of water clustering in the presence of a methyl radical
|
Solimannejad, Mohammad
|
|
2012
|
24 |
2 |
p. 491-497
|
artikel
|
| 2 |
A computational investigation of the electronic properties of Octahedral AlnNn and AlnPn cages (n = 12, 16, 28, 36, and 48)
|
Saeedi, Marzieh
|
|
2012
|
24 |
2 |
p. 681-689
|
artikel
|
| 3 |
A computational investigation on the potential energy surface of thiosulfeno with O(3P) reaction
|
Bagherzadeh, R.
|
|
2012
|
24 |
2 |
p. 517-522
|
artikel
|
| 4 |
A computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with HCN and HNC
|
Solimannejad, Mohammad
|
|
2012
|
24 |
2 |
p. 651-659
|
artikel
|
| 5 |
A computational study on the energetics and reactivity of some xanthene and thioxanthene derivatives
|
Freitas, Vera L. S.
|
|
2012
|
24 |
2 |
p. 661-670
|
artikel
|
| 6 |
A DFT study of hydrogen bond interactions between oxidative 2′-deoxyadenosine nucleotides and RNA nucleotides
|
Shen, Jie
|
|
2012
|
24 |
2 |
p. 559-571
|
artikel
|
| 7 |
A DFT study on carbon-doping at different sites of (8, 0) boron nitride nanotube
|
Esrafili, Mehdi D.
|
|
2012
|
24 |
2 |
p. 573-581
|
artikel
|
| 8 |
Analyzing coordination preferences of Mg2+ complexes: insights from computational and database study
|
Neela, Y. Indra
|
|
2012
|
24 |
2 |
p. 637-650
|
artikel
|
| 9 |
Anion-directed organized assemblies of protonated pyrazole-based ionic salts
|
Zheng, Chun-yang
|
|
2012
|
24 |
2 |
p. 705-711
|
artikel
|
| 10 |
Aromatic character of fluorinated pyridines
|
Tokatlı, Ahmet
|
|
2012
|
24 |
2 |
p. 445-454
|
artikel
|
| 11 |
Ca2+- and Mg2+-doped covalent organic frameworks exhibiting high hydrogen and acetylene storage
|
Guo, Jing-Hua
|
|
2012
|
24 |
2 |
p. 691-703
|
artikel
|
| 12 |
Comparative theoretical studies of substituted bridged bipyridines and their N-oxides
|
Liu, Hui
|
|
2012
|
24 |
2 |
p. 471-480
|
artikel
|
| 13 |
Computational study on the reaction mechanism of atmospheric oxidation of ethanol with ozone
|
Shayan, Kolsoom
|
|
2012
|
24 |
2 |
p. 611-621
|
artikel
|
| 14 |
Density function theory study on energetic nitro-triaziridine derivatives
|
Chi, Weijie
|
|
2012
|
24 |
2 |
p. 375-381
|
artikel
|
| 15 |
Dispersion corrected double high-hybrid and gradient-corrected density functional theory study of light cation–dihydrogen (M+–H2, where M = Li, Na, B and Al) van der Waals complexes
|
Pakhira, Srimanta
|
|
2012
|
24 |
2 |
p. 549-558
|
artikel
|
| 16 |
3D-QSAR, CoMFA, and CoMSIA of new phenyloxazolidinones derivatives as potent HIV-1 protease inhibitors
|
Abedi, Hamid
|
|
2012
|
24 |
2 |
p. 433-444
|
artikel
|
| 17 |
Effect of axial strain on structural and electronic properties of zig-zag type of boron nitride nanotube (BNNT): a quantum chemical study
|
Roohi, Hossein
|
|
2012
|
24 |
2 |
p. 409-420
|
artikel
|
| 18 |
Electronic, optical, and charge transfer properties of donor–bridge–acceptor hydrazone sensitizers
|
Al-Sehemi, Abdullah G.
|
|
2012
|
24 |
2 |
p. 499-506
|
artikel
|
| 19 |
Fine-tuning of packing architecture: symmetrically bridge-disubstituted tetramethoxycalix[4]arenes
|
Fischer, Conrad
|
|
2012
|
24 |
2 |
p. 535-541
|
artikel
|
| 20 |
HOMA parameters for the boron–boron bond: How the introduction of a BB bond influences the aromaticity of selected hydrocarbons
|
Zborowski, Krzysztof K.
|
|
2012
|
24 |
2 |
p. 543-548
|
artikel
|
| 21 |
Hydrogen adsorption on C3H3–TM (TM = Sc, Ti) organometallic compounds
|
Wadnerkar, Nitin
|
|
2012
|
24 |
2 |
p. 369-374
|
artikel
|
| 22 |
Hydrogen bonding network in a chiral alcohol: (1R,2S,5R)-(−)-menthol. Conformational preference studied by IR–Raman–VCD spectroscopies and quantum chemical calculations
|
Avilés Moreno, Juan Ramón
|
|
2012
|
24 |
2 |
p. 671-680
|
artikel
|
| 23 |
Hydrogen bonding topology influences gelating properties of malonamides
|
Molčanov, Krešimir
|
|
2012
|
24 |
2 |
p. 597-609
|
artikel
|
| 24 |
Intramolecular hydrogen bonding in chemoselective synthesized 2-substituted pyrrole stable phosphorus ylide: GIAO, AIM, and NBO approaches
|
Shahraki, Mehdi
|
|
2012
|
24 |
2 |
p. 623-635
|
artikel
|
| 25 |
Investigation of keto–enol tautomerism in tetraketonate ligands
|
Golchoubian, Hamid
|
|
2012
|
24 |
2 |
p. 481-489
|
artikel
|
| 26 |
Structural properties and the effect of platinum drugs with DNA base pairs
|
Deepa, P.
|
|
2012
|
24 |
2 |
p. 583-595
|
artikel
|
| 27 |
Structures, electronic properties, and nonlinear optical properties of Ce/Dy-encapsulated C20-glycine: a density-functional theory investigation
|
Xu, Liang
|
|
2012
|
24 |
2 |
p. 463-470
|
artikel
|
| 28 |
Substituent effects and aromaticity of six-membered heterocycles
|
Omelchenko, Irina V.
|
|
2012
|
24 |
2 |
p. 725-733
|
artikel
|
| 29 |
Substituent effects on the compounds CX1X2•− (X1, X2 = H, F, Cl, Br, I) from theoretical investigation
|
Liang, Junxi
|
|
2012
|
24 |
2 |
p. 455-461
|
artikel
|
| 30 |
Synthesis, molecular structure, and spectral analyses of ethyl-4-[(2,4-dinitrophenyl)-hydrazonomethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
|
Singh, R. N.
|
|
2012
|
24 |
2 |
p. 713-724
|
artikel
|
| 31 |
Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives
|
Blanco, Fernando
|
|
2012
|
24 |
2 |
p. 421-432
|
artikel
|
| 32 |
Theoretical studies of 1,2,4,5-tetrazine-based energetic nitrogen-rich compounds
|
Li, Xiaohong
|
|
2012
|
24 |
2 |
p. 393-400
|
artikel
|
| 33 |
Theoretical study of 1,3-dipolar cycloaddition reactions between 7–10-membered simple cycloalkynes and triazoles R–N3 (R = H, CH3, Ph)
|
Taherpour, Avat Arman
|
|
2012
|
24 |
2 |
p. 523-534
|
artikel
|
| 34 |
Theoretical study on interactions between thiophene/dibenzothiophene/cyclohexane/toluene and 1-methyl-3-octylimidazolium tetrafluoroborate
|
Lü, Renqing
|
|
2012
|
24 |
2 |
p. 507-515
|
artikel
|
| 35 |
Theoretical study on the gas phase reaction of dimethyl sulfoxide with atomic chlorine in the presence of water
|
Mao, Wen-xue
|
|
2012
|
24 |
2 |
p. 383-392
|
artikel
|
| 36 |
The role of Fe–X···X–Fe contacts in the crystal structures of [(2-iodopyridinium)2FeX4]X (X = Cl, Br)
|
Awwadi, Firas F.
|
|
2012
|
24 |
2 |
p. 401-408
|
artikel
|
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