| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects
|
Fujita, Takatoshi
|
|
2012
|
997 |
C |
p. 7-13
7 p.
|
artikel
|
| 2 |
A computational study on the structures and energetics of isobutanol pyrolysis
|
El-Nahas, Ahmed M.
|
|
2012
|
997 |
C |
p. 94-102
9 p.
|
artikel
|
| 3 |
An exploration of the mechanisms for the formation of 3,4-bis(4-aminofurazan-3-yl)-furoxan by density functional theory
|
Yang, Kun
|
|
2012
|
997 |
C |
p. 88-93
6 p.
|
artikel
|
| 4 |
A TD-DFT study on the excited-state hydrogen-bonding interactions in the 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone-(H2O)3 cluster
|
Yang, Dapeng
|
|
2012
|
997 |
C |
p. 42-48
7 p.
|
artikel
|
| 5 |
A theoretical investigation on the nature of Cl⋯N and Br⋯N halogen bonds in FArX⋯NCY complexes (X=Cl, Br and Y=H, F, Cl, Br, OH, NH2, CH3 and CN)
|
Esrafili, Mehdi D.
|
|
2012
|
997 |
C |
p. 77-82
6 p.
|
artikel
|
| 6 |
Complexes of prodigiosin (a naturally occurring pyrrolylpyrromethene) with H+, Cl−, HCO 3 - and CO2: A computational study
|
Tossell, J.A.
|
|
2012
|
997 |
C |
p. 103-109
7 p.
|
artikel
|
| 7 |
Density functional study of H2S binding on small cationic Ag n Au m + (n + m ⩽5) clusters
|
Zhao, Shuang
|
|
2012
|
997 |
C |
p. 70-76
7 p.
|
artikel
|
| 8 |
Editorial Board
|
|
|
2012
|
997 |
C |
p. IFC-
1 p.
|
artikel
|
| 9 |
Electronic states and rovibrational spectroscopy of the HAlF+ and HAlCl+ cations
|
Brites, Vincent
|
|
2012
|
997 |
C |
p. 19-24
6 p.
|
artikel
|
| 10 |
Force field model and molecular dynamics simulation of polyynes
|
Xie, Liqing
|
|
2012
|
997 |
C |
p. 14-18
5 p.
|
artikel
|
| 11 |
Formation of 5′,8-cyclo-2′-deoxyadenosine in dA::T pairs as a model of double stranded DNA: A theoretical quantum mechanics study
|
Karwowski, Boleslaw T.
|
|
2012
|
997 |
C |
p. 55-62
8 p.
|
artikel
|
| 12 |
Method and basis set analysis of oxorhenium(V) complexes for theoretical calculations
|
Demoin, Dustin Wayne
|
|
2012
|
997 |
C |
p. 34-41
8 p.
|
artikel
|
| 13 |
Phenol adsorption study on pristine, Ga-, and In-doped (4,4) armchair single-walled boron nitride nanotubes
|
Peyghan, Ali Ahmadi
|
|
2012
|
997 |
C |
p. 63-69
7 p.
|
artikel
|
| 14 |
Quantum wave packet dynamics study of the S(3P)+H2 reaction on the lowest SH2(13A′′) state
|
Lv, Shuang-Jiang
|
|
2012
|
997 |
C |
p. 83-87
5 p.
|
artikel
|
| 15 |
Theoretical investigation of the conventional CX1X2− (X1, X2 =H, F, Cl, Br, and I) compounds
|
Junxi, Liang
|
|
2012
|
997 |
C |
p. 1-6
6 p.
|
artikel
|
| 16 |
Theoretical studies on intramolecular methyl transfer in the S-2-alkenyl-dimethylsulfonium ion
|
Xiang, Zhang
|
|
2012
|
997 |
C |
p. 25-33
9 p.
|
artikel
|
| 17 |
Theoretical study on effects of substituent, ligand, and metal on Pd-catalyzed polymerization of norbornene
|
Zhang, Tong-Xuan
|
|
2012
|
997 |
C |
p. 110-116
7 p.
|
artikel
|
| 18 |
Towards an understanding of the absorption and emission spectra of rhenium(I) tricarbonyl polypyridine complexes containing NO2 group: A density functional theory study
|
Zhao, Feng
|
|
2012
|
997 |
C |
p. 49-54
6 p.
|
artikel
|
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