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                             23 gevonden resultaten
nr titel auteur tijdschrift jaar jaarg. afl. pagina('s) type
1 Ab initio DFT study of urea adsorption and decomposition on the ZnO ( 1 0 1 ¯ 0 ) surface Gao, Yangyan
 2012
 992 C p. 1-8
8 p.
 artikel
2 A computational investigation of the role of the iridium dihydrogen pincer complex in the formation of the cyclic pentamer (NH2BH2)5 Ghatak, Kamalika
 2012
 992 C p. 18-29
12 p.
 artikel
3 A DFT study on the structures and stabilities of As-doped Si n −1 (n =2–15) clusters Kodlaa, Adnan
 2012
 992 C p. 134-141
8 p.
 artikel
4 Adsorption of methane on carbon models of coal surface studied by the density functional theory including dispersion correction (DFT-D3) Qiu, Nian-Xiang
 2012
 992 C p. 37-47
11 p.
 artikel
5 Carbonic anhydrase inhibitors: A quantum mechanical study of interaction between some antiepileptic drugs with active center of carbonic anhydrase enzyme Ghiasi, Mina
 2012
 992 C p. 59-69
11 p.
 artikel
6 Computational design of linear, flat, and tubular nanomolecules using planar tetracoordinate carbon C2Al4 units Wu, Yan-Bo
 2012
 992 C p. 78-83
6 p.
 artikel
7 Computational studies on the heats of formation, energetic properties, and thermal stability of energetic nitrogen-rich furazano[3,4-b]pyrazine-based derivatives Pan, Yong
 2012
 992 C p. 110-119
10 p.
 artikel
8 Computational studies on the triazole-based high energy materials Ghule, Vikas D.
 2012
 992 C p. 92-96
5 p.
 artikel
9 DFT study on the intramolecular nitrone–alkene cycloaddition reaction of the N-3-alkenylnitrone Xiang, Zhang
 2012
 992 C p. 128-133
6 p.
 artikel
10 Editorial Board 2012
 992 C p. IFC-
1 p.
 artikel
11 Electronic effect on the rotational barriers of PN bond in aminophosphanes. A theoretical approach Güizado-Rodríguez, Marisol
 2012
 992 C p. 48-54
7 p.
 artikel
12 First principle calculation of the photophysical properties of silylated coumarins 120 and 151 Abbas, Haider
 2012
 992 C p. 55-58
4 p.
 artikel
13 First-principles study on mixed Si m N n (m + n =2–9) clusters Ye, Jian-zhu
 2012
 992 C p. 84-91
8 p.
 artikel
14 Mechanisms of ethylene glycol carbonylation with carbon dioxide Ma, Jun
 2012
 992 C p. 103-109
7 p.
 artikel
15 Mediated effect of substitutes on the strength of both types of hydrogen bonds formed between HNgF (Ng=He, Ar, Kr) and HCCX (X=H, F, Cl, Br, I, At, and CH3) Li, Qingzhong
 2012
 992 C p. 150-155
6 p.
 artikel
16 Non-covalent interactions in NH 4 + ⋯ ( C 2 H 2 ) n ammonium cation–acetylene clusters Grabowski, Sławomir J.
 2012
 992 C p. 70-77
8 p.
 artikel
17 Structure and binding energies of halogenated hydroxymethoxy radical–water hydrogen-bonded complexes: HOC(X)(Y)O·nH2O (n =0, 1, 2 and X, Y=H/F/Cl) Joshi, Ravi
 2012
 992 C p. 30-36
7 p.
 artikel
18 Theoretical investigation of C60 fullerene functionalization with tetrazine Beheshtian, Javad
 2012
 992 C p. 164-167
4 p.
 artikel
19 Theoretical investigation on the Pt(ІІ)-catalyzed [3+2] cycloaddition reactions of propargyl ether derivatives with n-butyl vinyl ether Liu, Tao
 2012
 992 C p. 97-102
6 p.
 artikel
20 Theoretical investigation on two-dimensional molecule-based second-order nonlinear optical materials of the disubstituted o-carborane derivatives Liu, Yan
 2012
 992 C p. 142-149
8 p.
 artikel
21 Theoretical study of the deamination of 1-(2-hydroxy-1-phenylethyl)adenine Zhang, Naiqiang
 2012
 992 C p. 120-127
8 p.
 artikel
22 The potential of VCD to resolve the epimer vs. inverse epimer quandary Klika, Karel D.
 2012
 992 C p. 156-163
8 p.
 artikel
23 Understanding the charge density distribution and the electrostatic properties of hexadecane molecular nanowire under electric field using DFT and AIM theory Selvaraju, K.
 2012
 992 C p. 9-17
9 p.
 artikel
                             23 gevonden resultaten
 
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