| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Assessment of B3LYP combined with various ECP basis sets for systems containing Pd, Sn, and Pb
|
Matczak, Piotr
|
|
2012
|
983 |
C |
p. 25-30
6 p.
|
artikel
|
| 2 |
Binding of viologen derivatives to cucurbit[8]uril
|
Peerannawar, Swarada R.
|
|
2012
|
983 |
C |
p. 16-24
9 p.
|
artikel
|
| 3 |
Conformational study of the (z)-[(2-iminoethylidone)silyl]amine at the MP2, DFT and G2MP2 levels
|
Raissi, Heidar
|
|
2012
|
983 |
C |
p. 1-6
6 p.
|
artikel
|
| 4 |
Editorial Board
|
|
|
2012
|
983 |
C |
p. IFC-
1 p.
|
artikel
|
| 5 |
Exploring the gas-phase reaction of methylenecyclopropane anion with N2O from theoretical viewpoint
|
Wang, Yan-Bin
|
|
2012
|
983 |
C |
p. 45-53
9 p.
|
artikel
|
| 6 |
Formation of 2-imino-malononitrile and diaminomaleonitrile in nitrile rich environments: A quantum chemical study
|
Gupta, V.P.
|
|
2012
|
983 |
C |
p. 7-15
9 p.
|
artikel
|
| 7 |
Mechanistic and kinetic study on the reaction of 2;4-dibrominated diphenyl ether (BDE-7) with OH radicals
|
Cao, Haijie
|
|
2012
|
983 |
C |
p. 31-37
7 p.
|
artikel
|
| 8 |
Minimum energy reaction profiles for the hydrolysis reaction of the cyclic guanosine monophosphate in water: Comparison of the results of two QM/MM approaches
|
Morozov, Dmitry
|
|
2012
|
983 |
C |
p. 88-94
7 p.
|
artikel
|
| 9 |
Singlet–triplet excitation energies of naphthyl cations: High level composite method calculations suggest a singlet ground state
|
Rayne, Sierra
|
|
2012
|
983 |
C |
p. 69-75
7 p.
|
artikel
|
| 10 |
Structural transition of large lead monoxide clusters
|
Liu, Haitao
|
|
2012
|
983 |
C |
p. 61-64
4 p.
|
artikel
|
| 11 |
The degree of proton transfer for XH⋯NH3 (X=F, Br, HS, and HCOO) heterodimers upon attachment of an excess electron
|
Dong, Lihua
|
|
2012
|
983 |
C |
p. 95-100
6 p.
|
artikel
|
| 12 |
The electronic structures and magnetic properties of N-doped ZnO with and without Zn vacancy
|
Chen, Y.F.
|
|
2012
|
983 |
C |
p. 65-68
4 p.
|
artikel
|
| 13 |
The melting and freezing of KI nanoparticles confined within zigzag single-walled carbon nanotubes based on molecular dynamics simulations
|
Wang, Yin
|
|
2012
|
983 |
C |
p. 38-44
7 p.
|
artikel
|
| 14 |
Theoretical studies of the dependence of nuclear quadrupole coupling constants on intermolecular forces
|
Brzyska, Agnieszka
|
|
2012
|
983 |
C |
p. 54-60
7 p.
|
artikel
|
| 15 |
The small metal cluster IrAu+ mediated C–N coupling: A density functional theory study
|
Hou, Xiufang
|
|
2012
|
983 |
C |
p. 76-82
7 p.
|
artikel
|
| 16 |
Thioformyl chloride dimer: An excellent model system for the assessment of new computational methods
|
Zhang, Yu
|
|
2012
|
983 |
C |
p. 83-87
5 p.
|
artikel
|
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