| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of band strength distribution for the D2Σ+–A2Π transition of AlO and the effect of R dependence of the electronic transition moment on the distribution
|
Honjou, Nobumitsu
|
|
2015
|
1054 |
C |
p. 1-7
7 p.
|
artikel
|
| 2 |
A computational investigation of aluminum-doped germanium clusters by density functional theory study
|
Shi, Shunping
|
|
2015
|
1054 |
C |
p. 8-15
8 p.
|
artikel
|
| 3 |
A computational study on thermal decomposition mechanism of β-1 linkage lignin dimer
|
Huang, Jinbao
|
|
2015
|
1054 |
C |
p. 80-87
8 p.
|
artikel
|
| 4 |
A theoretical investigation of 4,7-di(furan-2-yl)benzo[c][1,2,5]selenadiazole-based donor–acceptor type conjugated polymer
|
Kayi, Hakan
|
|
2015
|
1054 |
C |
p. 38-45
8 p.
|
artikel
|
| 5 |
A theoretical study of C–H bond of CH4 activation catalyzed by VO2 + in gas phase
|
Chen, Xiao Xia
|
|
2015
|
1054 |
C |
p. 63-70
8 p.
|
artikel
|
| 6 |
Calculation of acidity/basicity values of some fluorinated compounds in gas phase and aqueous solution: A computational approach
|
Ghalami-Choobar, Bahram
|
|
2015
|
1054 |
C |
p. 71-79
9 p.
|
artikel
|
| 7 |
Editorial Board
|
|
|
2015
|
1054 |
C |
p. IFC-
1 p.
|
artikel
|
| 8 |
Estimation of spectroscopic constants of isotopologues: Dependence of the scaling factors on isotopic mass
|
Kim, Minho
|
|
2015
|
1054 |
C |
p. 46-54
9 p.
|
artikel
|
| 9 |
Explicit solvation modulates intra- and inter-molecular interactions within DNA: Electronic aspects revealed by the ab initio fragment molecular orbital (FMO) method
|
Fukuzawa, Kaori
|
|
2015
|
1054 |
C |
p. 29-37
9 p.
|
artikel
|
| 10 |
Poly-membered macrometallacyclic complexes of silver and gold with functionalized N-Heterocyclic carbene and functionalized 2-borabicyclo[1.1.0]but-1(3)-ene ligands: A DFT study
|
Zhang, Congjie
|
|
2015
|
1054 |
C |
p. 22-28
7 p.
|
artikel
|
| 11 |
Quantum-chemical design of tetrazolo[1,5-b][1,2,4,5]tetrazine based nitrogen-rich energetic materials
|
Deswal, Sonal
|
|
2015
|
1054 |
C |
p. 55-62
8 p.
|
artikel
|
| 12 |
The mechanism of Cu-catalyzed C–N cyclization from N-phenylbenzamidine to 2-phenylbenzimidazole: A DFT study
|
Ruan, Gui-Yu
|
|
2015
|
1054 |
C |
p. 16-21
6 p.
|
artikel
|
| 13 |
Theoretical studies on the electronic structure and spectroscopic properties of zinc(II) bis(dipyrrinate)s
|
Guseva, G.B.
|
|
2015
|
1054 |
C |
p. 88-92
5 p.
|
artikel
|
| 14 |
Theoretical study of dibenzotetraaza[14]annulene complexes with first row transition metals
|
de Sousa Sousa, Natanael
|
|
2015
|
1054 |
C |
p. 93-99
7 p.
|
artikel
|
| 15 |
The role of the encapsulated atom in the vibrational spectrа of La@C60–Lu@C60 lanthanide endofullerenes
|
Krisilov, A.V.
|
|
2015
|
1054 |
C |
p. 100-108
9 p.
|
artikel
|
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