| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Activation of Si–H bonds by stable singlet carbenes? A density functional theory study on the reaction pathways
|
Fang, Ran
|
|
2012
|
985 |
C |
p. 97-102
6 p.
|
artikel
|
| 2 |
A DFT study on the structural, electronic properties and radical scavenging mechanisms of calycosin, glycitein, pratensein and prunetin
|
Senthil kumar, K.
|
|
2012
|
985 |
C |
p. 14-22
9 p.
|
artikel
|
| 3 |
A QTAIM analysis of Cl,O bonds
|
Love, Ian
|
|
2012
|
985 |
C |
p. 23-29
7 p.
|
artikel
|
| 4 |
Beyond conventional N-heterocyclic silylenes: A density functional approach toward structural features and catalytic applications
|
Momeni, M.R.
|
|
2012
|
985 |
C |
p. 62-66
5 p.
|
artikel
|
| 5 |
Could 2,6-bis((E)-2-(furan-2-yl)vinyl)-1-methylpyridinium iodide and analog compounds intercalate DNA? A first principle prediction based on structural and electronic properties
|
Fortuna, Cosimo G.
|
|
2012
|
985 |
C |
p. 8-13
6 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2012
|
985 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Effect of halogen substituents on C–N bond strength in nitromethane
|
Khrapkovskii, Grigorii M.
|
|
2012
|
985 |
C |
p. 80-89
10 p.
|
artikel
|
| 8 |
Electronic structure of endohedral fullerenes An@C28 (An=Th – Md)
|
Ryzhkov, Mikhail V.
|
|
2012
|
985 |
C |
p. 46-52
7 p.
|
artikel
|
| 9 |
Electronic structures and spectral properties of rhenium(I) tricarbonyl diimine complexes with phosphine ligands: DFT/TDDFT theoretical investigations
|
Zhao, Feng
|
|
2012
|
985 |
C |
p. 90-96
7 p.
|
artikel
|
| 10 |
Kinetic study of the formation of triphenylene from the condensation of C12H10 +C6H5
|
Xiong, Shaozhuan
|
|
2012
|
985 |
C |
p. 1-7
7 p.
|
artikel
|
| 11 |
Neutral molecular shuttle in acetonitrile dilute solution investigated by molecular dynamics and density functional theory
|
Zazza, Costantino
|
|
2012
|
985 |
C |
p. 53-61
9 p.
|
artikel
|
| 12 |
Theoretical investigation of the static (dynamic) polarizability and second hyperpolarizability of DAAD quadrupolar push–pull molecules. A comparison among HF (TD-HF), DFT (TD-B3LYP), and MP2 (TD-MP2) methods
|
Marcano, Emildo
|
|
2012
|
985 |
C |
p. 72-79
8 p.
|
artikel
|
| 13 |
Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline
|
Altarawneh, Ibrahem
|
|
2012
|
985 |
C |
p. 30-35
6 p.
|
artikel
|
| 14 |
Theoretical study on the mechanism of the HO2 plus NH2 reaction
|
Xiang, Tiancheng
|
|
2012
|
985 |
C |
p. 67-71
5 p.
|
artikel
|
| 15 |
The proton transfer and hydrogen bonding complexes of (2-hydroxyethyl)amines with acids: A theoretical study
|
Chipanina, N.N.
|
|
2012
|
985 |
C |
p. 36-45
10 p.
|
artikel
|
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