| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the intermolecular hydrogen-bonding interaction between the nitro group of RNO2 (R=–CH3, –NH2, –OCH3) and HF, HCl or HBr
|
Wang, Hai-bin
|
|
2012
|
994 |
C |
p. 73-80
8 p.
|
artikel
|
| 2 |
A computational study on the reaction mechanism of C2H5S with HO2
|
Zhang, Yue
|
|
2012
|
994 |
C |
p. 65-72
8 p.
|
artikel
|
| 3 |
Activation of C–H and C–C bonds of ethane by gas-phase Pt atom: Potential energy surface and reaction mechanism
|
Li, Fang-Ming
|
|
2012
|
994 |
C |
p. 112-120
9 p.
|
artikel
|
| 4 |
A DFT study on the structural and electronic properties of Td and C 2 symmetry C24X4 and C22X6 heterofullerenes (X=B, Al, N, and P)
|
Poursalemi, F.
|
|
2012
|
994 |
C |
p. 14-18
5 p.
|
artikel
|
| 5 |
Computational study of fluxional hydride bridged binuclear transition metal complexes: Effect of secondary bridging ligands
|
Burkhart, Brandon J.
|
|
2012
|
994 |
C |
p. 1-5
5 p.
|
artikel
|
| 6 |
Density functional investigation of the molecular structures, vibrational and absorption spectra of metal thiolate complexes, M(SC6H5)3 (M=As, Sb or Bi)
|
He, Yonghui
|
|
2012
|
994 |
C |
p. 91-96
6 p.
|
artikel
|
| 7 |
DFT study on the reactivity of mono-substituted pyridine ligands
|
Soliman, Saied M.
|
|
2012
|
994 |
C |
p. 105-111
7 p.
|
artikel
|
| 8 |
Dissociative adsorption of H2 molecules on steric graphene surface: Ab initio MD study based on DFT
|
Doi, Kentaro
|
|
2012
|
994 |
C |
p. 54-64
11 p.
|
artikel
|
| 9 |
Editorial Board
|
|
|
2012
|
994 |
C |
p. IFC-
1 p.
|
artikel
|
| 10 |
Effect of π-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study
|
Janjua, Muhammad Ramzan Saeed Ashraf
|
|
2012
|
994 |
C |
p. 34-40
7 p.
|
artikel
|
| 11 |
Quantum chemical and theoretical kinetics studies on the reaction of carbonyl sulfide with H, OH and O(3P)
|
Saheb, Vahid
|
|
2012
|
994 |
C |
p. 25-33
9 p.
|
artikel
|
| 12 |
Quantum mechanical study on the mechanism and kinetics of the hydrolysis of organopalladium Complex [Pd(CNN)P(OMe)3]+ in low acidity range
|
Hooman Vahidi, S.
|
|
2012
|
994 |
C |
p. 41-46
6 p.
|
artikel
|
| 13 |
Relation between the substituent effect and aromaticity in imidazole derivatives: A comparative study
|
Chermahini, Alireza Najafi
|
|
2012
|
994 |
C |
p. 97-104
8 p.
|
artikel
|
| 14 |
Solvent effects on the energetic parameters and chemical reactivity in the keto–enol tautomeric equilibrium of substituted carbonyl compounds
|
González-Rivas, Nelly
|
|
2012
|
994 |
C |
p. 47-53
7 p.
|
artikel
|
| 15 |
The candidate circumstellar molecule SiC4H: Prediction of structure and infrared spectrum
|
Zhao, Hui-Yan
|
|
2012
|
994 |
C |
p. 19-24
6 p.
|
artikel
|
| 16 |
Theoretical study of the COLi n complexes: Interaction between carbon monoxide and lithium clusters of different sizes
|
Xi, Yong-Jie
|
|
2012
|
994 |
C |
p. 6-13
8 p.
|
artikel
|
| 17 |
Thermodynamic and hydrogen-bond basicity of phosphine oxides: Effect of the ring strain
|
Trujillo, Cristina
|
|
2012
|
994 |
C |
p. 81-90
10 p.
|
artikel
|
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