| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A substructure-based topological quantum chemistry approach for the estimation of the ultraviolet absorption energy of some substituted linear conjugated compounds
|
Yuan, Hua
|
|
2016
|
1096 |
C |
p. 66-73
8 p.
|
artikel
|
| 2 |
Atomic structures and electronic properties of III-nitride alloy nanowires: A first-principle study
|
Xia, Sihao
|
|
2016
|
1096 |
C |
p. 45-53
9 p.
|
artikel
|
| 3 |
Comparative study of geometric and QTAIM-based differences between XH⋯Y intramolecular charge-inverted hydrogen bonds, M1⋯(HX) agostic bonds and M2⋯(η 2-XH) σ interactions (X=Si, Ge; Y=Al, Ga; M1 =Ti, Co; M2 =Mn, Fe, Cr)
|
Jabłoński, Mirosław
|
|
2016
|
1096 |
C |
p. 54-65
12 p.
|
artikel
|
| 4 |
Deformation forces in promolecules revisited: Binding of homonuclear diatomic molecules and calculation of stretching vibrational frequencies in diatomic and larger systems
|
Chaquin, Patrick
|
|
2016
|
1096 |
C |
p. 33-39
7 p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
2016
|
1096 |
C |
p. IFC-
1 p.
|
artikel
|
| 6 |
Mechanism of reaction CH3COCl with HNO: A theoretical study
|
Li, Ya
|
|
2016
|
1096 |
C |
p. 40-44
5 p.
|
artikel
|
| 7 |
On calculating HR bond enthalpies using computational data
|
Khorasani, Reza
|
|
2016
|
1096 |
C |
p. 89-93
5 p.
|
artikel
|
| 8 |
On the performance of resonance assisted hydrogen bond theory in malonaldehyde derivatives
|
Nakhaei, Ebrahim
|
|
2016
|
1096 |
C |
p. 27-32
6 p.
|
artikel
|
| 9 |
pH sensitive functionalized graphene oxide as a carrier for delivering gemcitabine: A computational approach
|
Sgarlata, C.
|
|
2016
|
1096 |
C |
p. 1-6
6 p.
|
artikel
|
| 10 |
Probing kinetic and thermodynamic parameters as well as solvent and substituent effects on spectroscopic probes of 2-amino-1,4-naphthoquinone derivatives
|
da Rocha, Eduardo P.
|
|
2016
|
1096 |
C |
p. 17-26
10 p.
|
artikel
|
| 11 |
Theoretical investigation on activation of ethene by the HNbN− anion in the gas phase
|
Li, Shuang
|
|
2016
|
1096 |
C |
p. 74-79
6 p.
|
artikel
|
| 12 |
Theoretical investigations on mechanisms and kinetics of the O+CF3I reaction
|
Zhao, Kun
|
|
2016
|
1096 |
C |
p. 80-88
9 p.
|
artikel
|
| 13 |
Understanding and modeling the hydrogen-abstraction from dimethyl ether by the methyl radical with torsional anharmonicity
|
Guan, Yulei
|
|
2016
|
1096 |
C |
p. 7-16
10 p.
|
artikel
|
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