| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate quantum mechanical rate coefficients for D+H2(v, j) reaction: From ultracold to thermal temperature limit
|
Ranga, Santosh
|
|
2017
|
1102 |
C |
p. 69-73
5 p.
|
artikel
|
| 2 |
Adsorption on a nanoporous organic polymer for clean energy applications: A multiscale modeling study using density functional tight binding approach
|
Domínguez-Castro, Adrian
|
|
2017
|
1102 |
C |
p. 30-37
8 p.
|
artikel
|
| 3 |
A hybrid dimer swarm optimizer
|
Yang, Jack
|
|
2017
|
1102 |
C |
p. 98-104
7 p.
|
artikel
|
| 4 |
Aromaticity of the bare osmium trimers and the bindings to group IA/IIA all-metal series
|
Jin, Qiao
|
|
2017
|
1102 |
C |
p. 74-79
6 p.
|
artikel
|
| 5 |
Density-functional-theory-based study of interaction of DNA/RNA nucleobases with hydroxyl- and carboxyl-functionalized armchair (6,6)CNT
|
Sun, Wenjing
|
|
2017
|
1102 |
C |
p. 60-68
9 p.
|
artikel
|
| 6 |
Editorial Board
|
|
|
2017
|
1102 |
C |
p. IFC-
1 p.
|
artikel
|
| 7 |
Effect of ionic charge on O H⋯Se hydrogen bond: A computational study
|
Das, Bijoya
|
|
2017
|
1102 |
C |
p. 127-138
12 p.
|
artikel
|
| 8 |
Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach
|
Cuko, Andi
|
|
2017
|
1102 |
C |
p. 38-43
6 p.
|
artikel
|
| 9 |
Molecular dynamic simulation on the state of water in poly(vinyl alcohol) hydrogel
|
Jiang, Xu
|
|
2017
|
1102 |
C |
p. 15-21
7 p.
|
artikel
|
| 10 |
NICS values in gas phase, implicit solvents and micro-solvated systems
|
Valadbeigi, Younes
|
|
2017
|
1102 |
C |
p. 44-50
7 p.
|
artikel
|
| 11 |
On the complete basis set extrapolation procedures for the interaction energies
|
Sheng, Xiaowei
|
|
2017
|
1102 |
C |
p. 1-4
4 p.
|
artikel
|
| 12 |
Quantum chemical investigation of structural and electronic properties of trans- and cis-structures of some azo dyes for dye-sensitized solar cells
|
Bagheri Novir, Samaneh
|
|
2017
|
1102 |
C |
p. 87-97
11 p.
|
artikel
|
| 13 |
Reaction of NO3 radical with benzyl alcohol - A DFT study
|
Aazaad, Basheer
|
|
2017
|
1102 |
C |
p. 51-59
9 p.
|
artikel
|
| 14 |
Relativistic corrections for single- and double-core excitation at the K- and L-edges from Li to Kr
|
Takahashi, Osamu
|
|
2017
|
1102 |
C |
p. 80-86
7 p.
|
artikel
|
| 15 |
Simulation of [2]rotaxane and [2]catenane compounds containing fullerene fragments. Influence of the fullerene moiety
|
Salcedo, Roberto
|
|
2017
|
1102 |
C |
p. 22-29
8 p.
|
artikel
|
| 16 |
Spherical aromaticity in C-, Si-, and Ge-containing compounds
|
Zapp, Nicolas
|
|
2017
|
1102 |
C |
p. 5-14
10 p.
|
artikel
|
| 17 |
Structural stability and growth mechanism of neutral and anionic small carbon clusters: Density functional study
|
Ngandjong, A.C.
|
|
2017
|
1102 |
C |
p. 105-113
9 p.
|
artikel
|
| 18 |
Theoretical Study on the Gas Phase Reaction of Allyl Bromide with Hydroxyl Radical
|
Zhang, Yunju
|
|
2017
|
1102 |
C |
p. 114-126
13 p.
|
artikel
|
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