| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A theoretical study of the structure and electron density of the peptide bond
|
Saada, Iskandar
|
|
2011
|
969 |
1-3 |
p. 76-82
7 p.
|
artikel
|
| 2 |
Calculation of vibrational spectroscopic and NMR parameters of 2-Dicyanovinyl-5-(4-N,N-dimethylaminophenyl) thiophene by ab initio HF and density functional methods
|
Xiao-Hong, Li
|
|
2011
|
969 |
1-3 |
p. 27-34
8 p.
|
artikel
|
| 3 |
Carbon-free [Al2(η4-E4)2](E=N, P, As): A new class of inorganic sandwich-type complexes containing the Al–Al bond
|
Wang, Jianming
|
|
2011
|
969 |
1-3 |
p. 66-70
5 p.
|
artikel
|
| 4 |
Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane
|
Sumita, Masato
|
|
2011
|
969 |
1-3 |
p. 44-52
9 p.
|
artikel
|
| 5 |
Corrigendum to “Comparison between the two different forms of iron(IV)-oxo porphyrin and the effects of neutral axial ligand on their catalysis: A theoretical study” [Comput. Theor. Chem. 966 (2011) 62–69]
|
Sun, Yong
|
|
2011
|
969 |
1-3 |
p. 83-84
2 p.
|
artikel
|
| 6 |
DFT/B3LYP study of the substituent effect on the reaction enthalpies of the individual steps of single electron transfer–proton transfer and sequential proton loss electron transfer mechanisms of chroman derivatives antioxidant action
|
Najafi, Meysam
|
|
2011
|
969 |
1-3 |
p. 1-12
12 p.
|
artikel
|
| 7 |
DFT studies on the insertion reactions of silylenoid into Si–X bonds (X=F, Cl, Br)
|
Qi, Yuhua
|
|
2011
|
969 |
1-3 |
p. 61-65
5 p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
2011
|
969 |
1-3 |
p. i-
1 p.
|
artikel
|
| 9 |
Nonclassical C n (n =30–40, 50) fullerenes containing five-, six-, seven-member rings
|
Tang, Lingli
|
|
2011
|
969 |
1-3 |
p. 35-43
9 p.
|
artikel
|
| 10 |
Probing the geometric, optical, and magnetic properties of 3d transition-metal endohedral Ge12M (M=Sc–Ni) clusters
|
Tang, Chunmei
|
|
2011
|
969 |
1-3 |
p. 56-60
5 p.
|
artikel
|
| 11 |
Spectroscopic and molecular properties of X1Σ+, a 3Σ+, b 3Π, d 3Δ, C1Σ−, e 3Σ−, D1Δ and A1Π electronic states of SiS molecule
|
Shi, Deheng
|
|
2011
|
969 |
1-3 |
p. 17-26
10 p.
|
artikel
|
| 12 |
Theoretical investigation of nitrogen-linked poly(2,7-carbazole)s as hole-transport materials for organic light emitting diodes
|
Yi, Ling
|
|
2011
|
969 |
1-3 |
p. 71-75
5 p.
|
artikel
|
| 13 |
Theoretical study of tetracyclo[3.3.3.13,10.17,10]tridecane (bowlane) and its methylene spacer edge and lip expanded (−CH2−) n (n =1–4) homologs
|
Rayne, Sierra
|
|
2011
|
969 |
1-3 |
p. 53-55
3 p.
|
artikel
|
| 14 |
Theoretical study of the low-lying electronic states of the CN2+ dication
|
Brites, Vincent
|
|
2011
|
969 |
1-3 |
p. 13-16
4 p.
|
artikel
|
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