| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A theoretical study of intramolecular H–bonding and metal–ligand interactions in some complexes with bicyclic guanidine ligands
|
Chahkandi, Mohammad
|
|
2016
|
1095 |
C |
p. 36-43
8 p.
|
artikel
|
| 2 |
Comparison of p-type sensitizers with different electron-induced effects in dye-sensitized solar cells: A theoretical investigation
|
Zhang, Fengying
|
|
2016
|
1095 |
C |
p. 118-124
7 p.
|
artikel
|
| 3 |
Density functional theory study of α-cyanoacrylic acid adsorbed on rutile TiO2(110) surface
|
Zhang, Yang
|
|
2016
|
1095 |
C |
p. 125-133
9 p.
|
artikel
|
| 4 |
Density functional theory study of linear and non-linear optical properties of dihydroazulene-vinylheptafulvene photoswitches
|
Nisa, Riffat Un
|
|
2016
|
1095 |
C |
p. 1-8
8 p.
|
artikel
|
| 5 |
Density functional theory study on geometries, stability and electronic structures of CamMgn-mOn (m=1–2, n=2–10) clusters
|
Zhao, Zhen
|
|
2016
|
1095 |
C |
p. 9-14
6 p.
|
artikel
|
| 6 |
DFT and ab initio composite methods: Investigation of oxygen fluoride species
|
Alsunaidi, Zainab H.A.
|
|
2016
|
1095 |
C |
p. 71-82
12 p.
|
artikel
|
| 7 |
Dimension and bridging ligand effects on Mo-mediated catalytic transformation of dinitrogen to ammonia: Chain-like extended models of Nishibayashi’s catalyst
|
Sheng, Xiao-Lan
|
|
2016
|
1095 |
C |
p. 134-141
8 p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
2016
|
1095 |
C |
p. IFC-
1 p.
|
artikel
|
| 9 |
Electronic properties of SrFeO2 doped by Ca and Ba: A first-principles study
|
Jiang, Miao
|
|
2016
|
1095 |
C |
p. 112-117
6 p.
|
artikel
|
| 10 |
Formation of thiophene sandwiches through cation–π interaction: A DFT study
|
Deka, Bhabesh Chandra
|
|
2016
|
1095 |
C |
p. 83-92
10 p.
|
artikel
|
| 11 |
Interaction between arginine conformers and Hofmeister halide anions
|
Umadevi, P.
|
|
2016
|
1095 |
C |
p. 93-103
11 p.
|
artikel
|
| 12 |
Ionization dynamics of orbitals and high-harmonic generation of N2 and CO molecules at the various XC potentials by TD-DFT
|
Koushki, A.M.
|
|
2016
|
1095 |
C |
p. 104-111
8 p.
|
artikel
|
| 13 |
Mechanism of formation of ketones by palladium-catalysed desulfitative reaction: A density functional theory study
|
Wang, Qingqing
|
|
2016
|
1095 |
C |
p. 29-35
7 p.
|
artikel
|
| 14 |
Methanol-mediated excited-state double proton transfer in 1H-pyrrolo[3,2-h]quinoline: Concerted or Sequential Mechanism?
|
Ganguly, Aniruddha
|
|
2016
|
1095 |
C |
p. 65-70
6 p.
|
artikel
|
| 15 |
Modified N-doped TiO2 anatase nanoparticle as an ideal O3 gas sensor: Insights from density functional theory calculations
|
Abbasi, Amirali
|
|
2016
|
1095 |
C |
p. 15-28
14 p.
|
artikel
|
| 16 |
The mechanisms of Large Stokes Shift and Fluorescence Quantum Yields in anilino substituted Rhodamine analogue: TICT and PICT
|
Zhang, Zhiyong
|
|
2016
|
1095 |
C |
p. 44-53
10 p.
|
artikel
|
| 17 |
Theoretical design of bicyclo[2.2.1]heptane derivatives for high-energy density compounds with low impact sensitivity
|
Du, Mingran
|
|
2016
|
1095 |
C |
p. 54-64
11 p.
|
artikel
|
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