| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and direct dynamics study on the hydrogen abstraction reaction C2H3 +CH3CHO
|
Chen, Chaoxu
|
|
2016
|
1075 |
C |
p. 63-69
7 p.
|
artikel
|
| 2 |
A theoretical quantum study of the intramolecular interactions and chemical reactivity of polymorphs A and B of famotidine in the gas, DMSO, and aqueous phases
|
Mendoza-Huizar, L.H.
|
|
2016
|
1075 |
C |
p. 54-62
9 p.
|
artikel
|
| 3 |
Comprehensive theoretical study of the phenyl azide addition onto armchair (5,5) single wall carbon nanotube
|
Reisi-Vanani, Adel
|
|
2016
|
1075 |
C |
p. 38-46
9 p.
|
artikel
|
| 4 |
Computational study for the second-stage cracking of the pyrolysis of ethylamine: Decomposition of methanimine, ethenamine, and ethanimine
|
Almatarneh, Mansour H.
|
|
2016
|
1075 |
C |
p. 9-17
9 p.
|
artikel
|
| 5 |
DFT studies of the interactions between the [Ca(H2O)5]2+ cation and monofunctional oxo, aza, sulfur and phosphorous ligands
|
Quattrociocchi, Daniel Garcez S.
|
|
2016
|
1075 |
C |
p. 104-110
7 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2016
|
1075 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
First principle calculations of solid nitrobenzene under high pressure
|
Wang, Wen-Peng
|
|
2016
|
1075 |
C |
p. 98-103
6 p.
|
artikel
|
| 8 |
Gas phase enthalpies of formation, isomerization, and disproportionation of mono- through tetra-substituted tetrahedranes: A G4(MP2)/G4 theoretical study
|
Rayne, Sierra
|
|
2016
|
1075 |
C |
p. 30-37
8 p.
|
artikel
|
| 9 |
Growth behavior and electronic structure of neutral and anion ZrGe n (n =1–21) clusters
|
Jaiswal, S.
|
|
2016
|
1075 |
C |
p. 87-97
11 p.
|
artikel
|
| 10 |
Interaction between temozolomide and HCl: Preferred binding sites
|
Kasende, Okuma Emile
|
|
2016
|
1075 |
C |
p. 82-86
5 p.
|
artikel
|
| 11 |
Quantum chemical study of dissociative electron attachment to d-ribose and d-fructose
|
Fujita, Tomoki
|
|
2016
|
1075 |
C |
p. 70-76
7 p.
|
artikel
|
| 12 |
Structure, bonding and reactivity of coinage metal complexes TML2 and TML2 + (TM=Cu, Ag, Au) with planar tetracoordinate carbon, a theoretical investigation
|
Jia, Xiaofang
|
|
2016
|
1075 |
C |
p. 47-53
7 p.
|
artikel
|
| 13 |
Temporary anion states of radiosensitive halopyrimidines: Shape and core-excited resonances
|
Cheng, Hsiu-Yao
|
|
2016
|
1075 |
C |
p. 18-29
12 p.
|
artikel
|
| 14 |
Theoretical study of protonation of the B10H10 2− anion and subsequent hydrogen removal due to substitution reaction in acidic medium
|
Kochnev, Valentin K.
|
|
2016
|
1075 |
C |
p. 77-81
5 p.
|
artikel
|
| 15 |
Theoretical study of the reactions of transition-metal monoxides (Sc–V) with monochloromethane: Structures, energies and reaction mechanisms
|
Huang, Zhengguo
|
|
2016
|
1075 |
C |
p. 1-8
8 p.
|
artikel
|
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