| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A DFT study on nucleophilicity and site selectivity of nitrogen nucleophiles
|
Deuri, Sanjib
|
|
2012
|
980 |
C |
p. 49-55
7 p.
|
artikel
|
| 2 |
A general acid–general base reaction mechanism for human brain aspartoacylase: A QM/MM study
|
Zhang, Chenghua
|
|
2012
|
980 |
C |
p. 85-91
7 p.
|
artikel
|
| 3 |
An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water
|
Moin, Syed Tarique
|
|
2012
|
980 |
C |
p. 15-22
8 p.
|
artikel
|
| 4 |
Assignment of electronic spectra of GdF by identifying families using the f-shell Omega decomposition method
|
Yamamoto, Shigeyoshi
|
|
2012
|
980 |
C |
p. 37-43
7 p.
|
artikel
|
| 5 |
Competition of chalcogen bond, halogen bond, and hydrogen bond in SCSHOX and SeCSeHOX (X=Cl and Br) complexes
|
Li, Qing-Zhong
|
|
2012
|
980 |
C |
p. 56-61
6 p.
|
artikel
|
| 6 |
Computational study on mechanism of hydrogen abstraction and selenium insertion in the reaction of triplet and singlet selenium atom with hydrogen selenide
|
Goodarzi, Moein
|
|
2012
|
980 |
C |
p. 101-107
7 p.
|
artikel
|
| 7 |
Corrigendum to “Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases” [Comput. Theor. Chem. 976 (2011) 188–190]
|
Alparone, Andrea
|
|
2012
|
980 |
C |
p. 144-
1 p.
|
artikel
|
| 8 |
Density functional studies of thermal activation of methane by gas-phase [Pt(H)(OH)]+
|
Liu, Shaoli
|
|
2012
|
980 |
C |
p. 32-36
5 p.
|
artikel
|
| 9 |
DFT modeling of a methane-to-methanol catalytic cycle via Group 6 organometallics: The role of metal in determining the mode of C–H activation
|
Carsch, Kurtis M.
|
|
2012
|
980 |
C |
p. 133-137
5 p.
|
artikel
|
| 10 |
Editorial Board
|
|
|
2012
|
980 |
C |
p. IFC-
1 p.
|
artikel
|
| 11 |
Electronic structure, bonding, and properties of Sn m Ge n (m + n ⩽5) clusters: A DFT study
|
Samanta, Pabitra Narayan
|
|
2012
|
980 |
C |
p. 123-132
10 p.
|
artikel
|
| 12 |
First principles study on the structural, magnetic and electronic properties of Co-doped FeF3
|
Yang, Zhenhua
|
|
2012
|
980 |
C |
p. 44-48
5 p.
|
artikel
|
| 13 |
Geometries, stabilities, electronic, and magnetic properties of small aluminum cluster anions doped with iron: A density functional theory study
|
Wang, Chen-Ju
|
|
2012
|
980 |
C |
p. 7-14
8 p.
|
artikel
|
| 14 |
Lowest-energy structures of (MgO) n (n =2–7) clusters from a topological method and first-principles calculations
|
Hong, Liang
|
|
2012
|
980 |
C |
p. 62-67
6 p.
|
artikel
|
| 15 |
Molecular simulation of hydrogen storage in ion-exchanged Mazzite and Levyne zeolites
|
Liang, Jianming
|
|
2012
|
980 |
C |
p. 1-6
6 p.
|
artikel
|
| 16 |
MRCI study on electronic spectrum of several low-lying electronic states of the SiO+ cation
|
Shi, Deheng
|
|
2012
|
980 |
C |
p. 73-84
12 p.
|
artikel
|
| 17 |
Nonlinear optical properties and spectroscopic characterization of aniline in singlet, triplet and quintet state using quantum chemical methods
|
Deshmukh, Vinayak
|
|
2012
|
980 |
C |
p. 115-122
8 p.
|
artikel
|
| 18 |
QM/MM study on the spontaneous reactivation mechanism of (±)methamidophos-inhibited-acetylcholinesterase
|
Li, Yanwei
|
|
2012
|
980 |
C |
p. 108-114
7 p.
|
artikel
|
| 19 |
Recognition of anions through the combination of halogen and hydrogen bonding: A theoretical study
|
Lu, Yunxiang
|
|
2012
|
980 |
C |
p. 138-143
6 p.
|
artikel
|
| 20 |
Tautomeric equilibria and aromaticity of phosphodiazoles: An ab initio study
|
Oziminski, Wojciech P.
|
|
2012
|
980 |
C |
p. 92-100
9 p.
|
artikel
|
| 21 |
The effect of ionization and deprotonation of guanine on the formation of base pairs
|
Sun, Lixiang
|
|
2012
|
980 |
C |
p. 23-31
9 p.
|
artikel
|
| 22 |
Theoretical investigation of the conducting properties of substituted phosphole oligomers
|
El-Nahas, Ahmed M.
|
|
2012
|
980 |
C |
p. 68-72
5 p.
|
artikel
|
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