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                             29 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Ab initio calculation on the low-lying excited states of BCl radical Liu, Yufang
 2012
 991 C p. 82-87
6 p.
 artikel
2 A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule–cation interaction between the nitro group of RNO2 (R=–CH3, –NH2, –OCH3) and Na+, Mg2+ or Al3+ Hou, Cong-hua
 2012
 991 C p. 107-115
9 p.
 artikel
3 Acid properties of WO x /t-ZrO2 under hydrothermal environments: A periodic DFT study Yuan, Pei-Qing
 2012
 991 C p. 150-153
4 p.
 artikel
4 A detailed quantum chemical study of the interactions of [Pt(dien)Cl]+ with a series of S-donor ligands: A computational approach Banerjee, Snehasis
 2012
 991 C p. 116-123
8 p.
 artikel
5 Adsorption of water on single-walled TiO2 nanotube: A DFT investigation Liu, Hao
 2012
 991 C p. 98-101
4 p.
 artikel
6 Amide bond dissociation enthalpies: Effect of substitution on NC bond strength Marochkin, Ilya I.
 2012
 991 C p. 182-191
10 p.
 artikel
7 Atomic basis sets for first-principles studies of Si nanowires Sharma, Dimpy
 2012
 991 C p. 32-39
8 p.
 artikel
8 Binding of nitrophenol isomers to calix[n]arene (n =4, 6) hosts Khedkar, Jayshree K.
 2012
 991 C p. 201-211
11 p.
 artikel
9 Density functional study on the electronic properties, polarizabilities, NICS values, and absorption spectra of fluorinated fullerene derivative C60F17CF3 Tang, Chunmei
 2012
 991 C p. 154-160
7 p.
 artikel
10 Dissociation mechanism of carbon dioxide hydrate by molecular dynamic simulation and ab initio calculation Liu, Yuan
 2012
 991 C p. 165-173
9 p.
 artikel
11 Editorial Board 2012
 991 C p. IFC-
1 p.
 artikel
12 Electron density shift description of non-bonding intramolecular interactions Sánchez-Sanz, Goar
 2012
 991 C p. 124-133
10 p.
 artikel
13 Enthalpies of formation for organosulfur compounds: Atomization energy and hypohomodesmotic reaction schemes via ab initio composite methods Jorgensen, Kameron R.
 2012
 991 C p. 1-12
12 p.
 artikel
14 Hydrogen adsorption and dissociation on Pd19 cluster using density functional calculations Zhao, Yun
 2012
 991 C p. 40-43
4 p.
 artikel
15 Mechanism for the formation of benzene in the Titan’s atmosphere: A theoretical study on the mechanism of C 4 H 2 + + C 2 H 4 reaction Yang, Yuhong
 2012
 991 C p. 66-73
8 p.
 artikel
16 Mechanism of SO2 elimination from the aromatic sulfonamide anions: A theoretical study Xiang, Zhang
 2012
 991 C p. 74-81
8 p.
 artikel
17 Metal salts reduction during parylenes polymerization Bobrowski, Maciej
 2012
 991 C p. 56-65
10 p.
 artikel
18 On the energetics of homolytic and heterolytic OH bond cleavage in flavonoids Vagánek, Adam
 2012
 991 C p. 192-200
9 p.
 artikel
19 Paired interacting orbitals (PIO) study of Mo/SiO2 and Mo/HZSM-5 catalysts for olefin metathesis Handzlik, Jarosław
 2012
 991 C p. 174-181
8 p.
 artikel
20 Quantum chemical study of the mechanism for OH-initiated atmospheric oxidation reaction of (Z)-CF3CFCHF Zhang, Weichao
 2012
 991 C p. 22-31
10 p.
 artikel
21 Rare gas bond property of Rg–Be2O2 and Rg–Be2O2–Rg (Rg=He, Ne, Ar, Kr and Xe) as a comparison with Rg–BeO Kobayashi, Takanori
 2012
 991 C p. 48-55
8 p.
 artikel
22 Short-range behavior of some electron-pair densities Koga, Toshikatsu
 2012
 991 C p. 102-106
5 p.
 artikel
23 Silylation of silicon bonded hydroxyl groups by silazanes and siloxanes containing an acetoxy group. N-trimethylsilylimidazole vs. dimethyldiacetoxysilane Böhm, Oliver
 2012
 991 C p. 44-47
4 p.
 artikel
24 Structural, elastic, electronic and magnetic properties of Mn3ZnC and Mn3GeC Medkour, Y.
 2012
 991 C p. 161-164
4 p.
 artikel
25 Symmetry-adapted perturbation theory interaction energy decomposition for H2CY-XF (Y=O, S, Se; X=H, Li, Cl) complex Ban, Qingfu
 2012
 991 C p. 88-92
5 p.
 artikel
26 Theoretical studies on atmospheric reactions of CH2FO2 with HO2 and HO2⋅H2O complex Zhang, Tianlei
 2012
 991 C p. 13-21
9 p.
 artikel
27 Theoretical study of the mechanisms and rate constants on the reaction of H2CNH with O(3P) Gong, Shida
 2012
 991 C p. 141-149
9 p.
 artikel
28 The translocation of DNA oligonucleotide with the water stream in carbon nanotubes Chen, Bao-Dong
 2012
 991 C p. 93-97
5 p.
 artikel
29 Use of QM/MM scheme to reproduce macromolecule–small molecule noncovalent binding energy Guo, Xinchun
 2012
 991 C p. 134-140
7 p.
 artikel
                             29 gevonden resultaten
 
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