| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A benchmark study of Li2 +, Li2 −, LiH+ and LiH−: Quantum Monte-Carlo and coupled-cluster computations
|
Nasiri, Saeed
|
|
2017
|
1114 |
C |
p. 106-117
12 p.
|
artikel
|
| 2 |
A comparison of pseudospectral methods for the solution of the Schrödinger equation; the Lennard-Jones (n,6) potential
|
Shizgal, Bernie D.
|
|
2017
|
1114 |
C |
p. 25-32
8 p.
|
artikel
|
| 3 |
A comprehensive density functional theory study on molecular structures of (5, 5) carbon nanotube doped with B, N, Al, Si, P, Co, and Ni
|
Shojaie, Fahimeh
|
|
2017
|
1114 |
C |
p. 55-64
10 p.
|
artikel
|
| 4 |
A DFT computational study on the molecular mechanism of reaction between pyridinium salts and π-deficient ethylenes: Why furan derivatives are formed instead of feasible cyclopropane derivatives and [3+2] cycloadducts?
|
Emamian, Saeedreza
|
|
2017
|
1114 |
C |
p. 87-100
14 p.
|
artikel
|
| 5 |
A novel strategy for SOx removal by N-doped TiO2/WSe2 nanocomposite as a highly efficient molecule sensor investigated by van der Waals corrected DFT
|
Abbasi, Amirali
|
|
2017
|
1114 |
C |
p. 8-19
12 p.
|
artikel
|
| 6 |
Density functional theory studies of the uncatalysed gas-phase oxidative dehydrogenation conversion of n-hexane to hexenes
|
Damoyi, N.E.
|
|
2017
|
1114 |
C |
p. 153-164
12 p.
|
artikel
|
| 7 |
DFT insight on oxygen adsorbed platinum trimer cluster (Pt3) for CO oxidation
|
Dey Baruah, Satyajit
|
|
2017
|
1114 |
C |
p. 1-7
7 p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
2017
|
1114 |
C |
p. IFC-
1 p.
|
artikel
|
| 9 |
Electron correlations in an excited state of a quantum dot in a uniform magnetic field
|
Slamet, Marlina
|
|
2017
|
1114 |
C |
p. 125-139
15 p.
|
artikel
|
| 10 |
Exploring electronic and optical properties of CH3NH3GeI3 perovskite: Insights from the first principles
|
Jiao, Yuqiu
|
|
2017
|
1114 |
C |
p. 20-24
5 p.
|
artikel
|
| 11 |
On bonding in bis(dimethylglyoximato)nickel(II)
|
Patra, Shanti G.
|
|
2017
|
1114 |
C |
p. 118-124
7 p.
|
artikel
|
| 12 |
Quantum chemical study on phenethylamines reveals new cation structures
|
Ristić, Miroslav M.
|
|
2017
|
1114 |
C |
p. 47-54
8 p.
|
artikel
|
| 13 |
Revisited the mechanism of the transition metal catalyzed cycloetherification of ω-hydroxy propargylic ester: A DFT study
|
Chatterjee, Arpita
|
|
2017
|
1114 |
C |
p. 146-152
7 p.
|
artikel
|
| 14 |
The CO2-O2 van der Waals complex
|
Grein, Friedrich
|
|
2017
|
1114 |
C |
p. 101-105
5 p.
|
artikel
|
| 15 |
Theoretical investigation of the diatomic Van der Waals systems Ca+He and CaHe
|
Mtiri, Safa
|
|
2017
|
1114 |
C |
p. 33-46
14 p.
|
artikel
|
| 16 |
Theoretical studies of a series of azaoxaisowurtzitane cage compounds with high explosive performance and low sensitivity
|
Pan, Yong
|
|
2017
|
1114 |
C |
p. 77-86
10 p.
|
artikel
|
| 17 |
Theoretical study of Ni+ assisted CC and CH bond activations of propionaldehyde in the gas phase
|
Zhao, Pei-Pei
|
|
2017
|
1114 |
C |
p. 140-145
6 p.
|
artikel
|
| 18 |
Theoretical study of the structure and spectra for the γ and β systems of NO
|
Cheng, Junxia
|
|
2017
|
1114 |
C |
p. 165-171
7 p.
|
artikel
|
| 19 |
Theoretical study of the Wittig, aza-Wittig and arsa-Wittig reactions of Me3P=XH ylide (X=CH, N and As) with cyclic ketones in the gas phase and solution phase
|
Jarwal, Nisha
|
|
2017
|
1114 |
C |
p. 65-76
12 p.
|
artikel
|
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