| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio and density functional study on fullerene C44 and its derivatives
|
Wang, Dong-Lai
|
|
2011
|
978 |
1-3 |
p. 166-171
6 p.
|
artikel
|
| 2 |
Ab initio study of band strengths for the F2Σ+–A2Π electronic transition of AlO
|
Honjou, Nobumitsu
|
|
2011
|
978 |
1-3 |
p. 138-142
5 p.
|
artikel
|
| 3 |
A computational investigation on the intramolecular hydrogen bonding interaction and excited state intramolecular proton transfer process in 2-quinolin-2-yl-phenol
|
Paul, Bijan Kumar
|
|
2011
|
978 |
1-3 |
p. 67-76
10 p.
|
artikel
|
| 4 |
A computational study on the chemical fixation of carbon dioxide with 2-aminobenzonitrile catalyzed by 1-butyl-3-methyl imidazolium hydroxide ionic liquids
|
Ren, Ying
|
|
2011
|
978 |
1-3 |
p. 47-56
10 p.
|
artikel
|
| 5 |
A DFT study of the properties of substituted pyrrolidines and phospholanes in gas and in aqueous phase
|
Abdalla, Sahar
|
|
2011
|
978 |
1-3 |
p. 143-151
9 p.
|
artikel
|
| 6 |
A (U)MP2(full) and (U)CCSD(T) theoretical investigation into the substituent effects on the cation–π interactions between M+ (M=Li or Na) and LBBL (L= H, CH3, OH, CN, NC, F, :CO, :NN, :BH, :CN−, :NC− and :OH−)
|
Yang, Zhao-ming
|
|
2011
|
978 |
1-3 |
p. 110-122
13 p.
|
artikel
|
| 7 |
Computational NMR studies of silicon nanotubes
|
Mirzaei, Mahmoud
|
|
2011
|
978 |
1-3 |
p. 123-125
3 p.
|
artikel
|
| 8 |
Determination of thermal intermediate state ensemble of box 5 with restrained molecular dynamics simulations
|
Zhao, Liling
|
|
2011
|
978 |
1-3 |
p. 152-159
8 p.
|
artikel
|
| 9 |
DFT/B3LYP study of the solvent effect on the reaction enthalpies of homolytic and heterolytic OH bond cleavage in mono-substituted chromans
|
Najafi, Meysam
|
|
2011
|
978 |
1-3 |
p. 16-28
13 p.
|
artikel
|
| 10 |
DFT characterization of the first step of methyl acrylate polymerization: Performance of modern functionals in the complete basis limit
|
Yavuz, Ilhan
|
|
2011
|
978 |
1-3 |
p. 88-97
10 p.
|
artikel
|
| 11 |
DFT study of the interactions of 2-chlorophenol/2-chlorophenoxy radical with the (6,0) single-walled ZnO nanotubes with and without an oxygen vacancy
|
Song, Ke
|
|
2011
|
978 |
1-3 |
p. 98-103
6 p.
|
artikel
|
| 12 |
Editorial Board
|
|
|
2011
|
978 |
1-3 |
p. IFC-
1 p.
|
artikel
|
| 13 |
2-Keto acids to branched-chain alcohols as biofuels: Application of reaction network analysis and high-level quantum chemical methods to understand thermodynamic landscapes
|
Assary, Rajeev S.
|
|
2011
|
978 |
1-3 |
p. 160-165
6 p.
|
artikel
|
| 14 |
Magnetic and electronic properties of the nickel clusters Ni n (n ⩽30)
|
Song, Wei
|
|
2011
|
978 |
1-3 |
p. 41-46
6 p.
|
artikel
|
| 15 |
MRCI study of potential energy curves, spectroscopic and molecular properties of the CO+ cation
|
Shi, Deheng
|
|
2011
|
978 |
1-3 |
p. 126-137
12 p.
|
artikel
|
| 16 |
Significant enhancement in efficiency of NKX-2807 Coumarin dye by applying external electric field in dye sensitizer solar cell: Theoretical study
|
Waskasi, Morteza Moghimi
|
|
2011
|
978 |
1-3 |
p. 33-40
8 p.
|
artikel
|
| 17 |
Stability of chiral states, role of intermolecular interactions and molecular parity violation
|
Bahrami, Mohammad
|
|
2011
|
978 |
1-3 |
p. 84-87
4 p.
|
artikel
|
| 18 |
Substituent effects in chain and ring π-systems studied by core-electron binding energies calculated by density functional theory
|
Takahata, Yuji
|
|
2011
|
978 |
1-3 |
p. 77-83
7 p.
|
artikel
|
| 19 |
Theoretical calculations on the hydrogen elimination of ethene with chemical accuracy
|
Ge, Yingbin
|
|
2011
|
978 |
1-3 |
p. 57-66
10 p.
|
artikel
|
| 20 |
Theoretical investigation of absorption spectrum of SO2 molecule: Including S1–S2 vibronic coupling
|
Dehestani, M.
|
|
2011
|
978 |
1-3 |
p. 1-6
6 p.
|
artikel
|
| 21 |
Theoretical investigation on proton-induced intramolecular charge transfer of a D-π-A dye for a pH molecular switch
|
Liu, Xiaojun
|
|
2011
|
978 |
1-3 |
p. 29-32
4 p.
|
artikel
|
| 22 |
Theoretical investigation on the photophysical properties of low-band-gap copolymers for photovoltaic devices
|
Azazi, A.
|
|
2011
|
978 |
1-3 |
p. 7-15
9 p.
|
artikel
|
| 23 |
Thermodynamic and kinetic stability of magnesium dication solvated by tetramethylethylenediamine
|
El-Nahas, Ahmed M.
|
|
2011
|
978 |
1-3 |
p. 104-109
6 p.
|
artikel
|
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