| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A computational study on the surface modification of BN nanocluster by para-substituted styrene
|
Aslanzadeh, Saeed Amir
|
|
2016
|
1091 |
C |
p. 72-77
6 p.
|
artikel
|
| 2 |
A density functional theory study of novel catalysts for the “green” synthesis of aziridines
|
Guan, Carolyn S.
|
|
2016
|
1091 |
C |
p. 64-71
8 p.
|
artikel
|
| 3 |
A DFT based investigation of NO oxidation by (CrO3)3 cluster
|
Kumari, Indu
|
|
2016
|
1091 |
C |
p. 107-114
8 p.
|
artikel
|
| 4 |
A theoretical research on pyrolysis reactions mechanism of coumarone-contained lignin model compound
|
Huang, Jinbao
|
|
2016
|
1091 |
C |
p. 92-98
7 p.
|
artikel
|
| 5 |
Bond dissociation energies and enthalpies of formation of flavonoids: A G4 and M06-2X investigation
|
Alvareda, Elena
|
|
2016
|
1091 |
C |
p. 18-23
6 p.
|
artikel
|
| 6 |
CBS-Q and DFT calculations of lithium and sodium cations affinities and basicities of 60 organic molecules
|
Valadbeigi, Younes
|
|
2016
|
1091 |
C |
p. 169-175
7 p.
|
artikel
|
| 7 |
Cluster ions in saturated vapor over barium difluoride: Structure and thermodynamic properties
|
Jacob, Fortunatus
|
|
2016
|
1091 |
C |
p. 137-149
13 p.
|
artikel
|
| 8 |
DFT calculations of ammonia oxidation reactions on bimetallic clusters of platinum and iridium
|
Estejab, Ali
|
|
2016
|
1091 |
C |
p. 31-40
10 p.
|
artikel
|
| 9 |
DFT study of Li+ and Na+ positions in mordenites and hydration stability
|
de S. Vilhena, Felipe
|
|
2016
|
1091 |
C |
p. 115-121
7 p.
|
artikel
|
| 10 |
DFT study of the 1-aryl-1-fluoro-5-methylquasisilatrane stereoisomers. NBO and QTAIM analysis
|
Aksamentova, Tamara N.
|
|
2016
|
1091 |
C |
p. 78-84
7 p.
|
artikel
|
| 11 |
Editorial Board
|
|
|
2016
|
1091 |
C |
p. IFC-
1 p.
|
artikel
|
| 12 |
Effect of titanium on adsorption of hydrogen in β-cyclodextrin
|
Zhou, Caihua
|
|
2016
|
1091 |
C |
p. 165-168
4 p.
|
artikel
|
| 13 |
Generation of C7H7 + cations with isomerization reactions
|
Kharnaior, Kiew Shaphrang
|
|
2016
|
1091 |
C |
p. 150-164
15 p.
|
artikel
|
| 14 |
Ground and excited states of neutral and cationic thieno[3,2-b]thiophene: A DFT study
|
Deka, Bhabesh Chandra
|
|
2016
|
1091 |
C |
p. 41-48
8 p.
|
artikel
|
| 15 |
In silico study to evaluate the governing criteria in the BF3 catalyzed Diels-Alder reaction
|
Ghadari, Rahim
|
|
2016
|
1091 |
C |
p. 176-185
10 p.
|
artikel
|
| 16 |
MesoDyn simulation study of phase behavior for dye–polyether derivatives in aqueous solutions
|
Zhang, Bin
|
|
2016
|
1091 |
C |
p. 8-17
10 p.
|
artikel
|
| 17 |
MP2 and DFT studies of β-d-neocarrabiose and β-d-neocarrabiose monohydrate
|
Bestaoui-Berrekhchi-Berrahma, N.
|
|
2016
|
1091 |
C |
p. 24-30
7 p.
|
artikel
|
| 18 |
Spin-dependent transport properties in covalent–organic molecular device with graphene nanoribbon electrodes
|
Chen, Wei
|
|
2016
|
1091 |
C |
p. 85-91
7 p.
|
artikel
|
| 19 |
The low-lying singlet electronic excited states of HfO2: A symmetry adapted cluster–configuration interaction (SAC-CI) study
|
Chou, Yung-Ching
|
|
2016
|
1091 |
C |
p. 49-56
8 p.
|
artikel
|
| 20 |
Theoretical investigation of electron structure and surface morphology of titanium dioxide anatase nano-particles
|
Grishina, Maria
|
|
2016
|
1091 |
C |
p. 122-136
15 p.
|
artikel
|
| 21 |
Theoretical investigations of tautomeric equilibrium of 9-methyl-8-aza-iso-Guanine and its electrostatic properties
|
Pyrka, Maciej
|
|
2016
|
1091 |
C |
p. 1-7
7 p.
|
artikel
|
| 22 |
Theoretical study on the mechanisms and kinetics of Cl-initiated oxidation of methyl acrylate
|
Zhang, Shiqing
|
|
2016
|
1091 |
C |
p. 99-106
8 p.
|
artikel
|
| 23 |
The structural response to pressure of energetic crystal 1,3-Diamino-2,4,6-trinitrobenzene: Density functional theory calculations and Hirshfeld surfaces analysis
|
Wang, Wen-Peng
|
|
2016
|
1091 |
C |
p. 57-63
7 p.
|
artikel
|
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