| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio study of NMR shielding constants and spin-rotation constants in N, P and As diatomic molecules
|
Antušek, Andrej
|
|
2011
|
970 |
1-3 |
p. 54-60
7 p.
|
artikel
|
| 2 |
A DFT/TDDFT study of hydrogen bonding interactions between resorufin anion and water molecules in the excited state
|
Lv, Jian
|
|
2011
|
970 |
1-3 |
p. 6-14
9 p.
|
artikel
|
| 3 |
Adsorption properties of N2O on (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes: A computational study
|
Baei, Mohammad T.
|
|
2011
|
970 |
1-3 |
p. 30-35
6 p.
|
artikel
|
| 4 |
A natural bond orbital analysis of hydrocarbon radicals
|
Sauers, Ronald R.
|
|
2011
|
970 |
1-3 |
p. 73-78
6 p.
|
artikel
|
| 5 |
Editorial Board
|
|
|
2011
|
970 |
1-3 |
p. i-
1 p.
|
artikel
|
| 6 |
Influence of the structure of the diphosphine ligand on the copper fluoride and copper hydride complexes
|
Gathy, Thomas
|
|
2011
|
970 |
1-3 |
p. 23-29
7 p.
|
artikel
|
| 7 |
Molecular dynamics simulation on the interfacial features of phenol extraction by TBP/dodecane in water
|
Zheng, Hui-dong
|
|
2011
|
970 |
1-3 |
p. 66-72
7 p.
|
artikel
|
| 8 |
Outer-valence Green’s function method using natural orbitals for ultrafast electron density dynamics
|
Thanopulos, Ioannis
|
|
2011
|
970 |
1-3 |
p. 42-47
6 p.
|
artikel
|
| 9 |
Rare gas atomic number dependence of the halogen bond in HRgF–XCCF (Rg=He, Ar, Kr; X=Cl, Br) complex
|
Li, Qingzhong
|
|
2011
|
970 |
1-3 |
p. 61-65
5 p.
|
artikel
|
| 10 |
Simulation of optical function for phosphide crystals following the DFT band structure calculations
|
Jiao, Z.-Y.
|
|
2011
|
970 |
1-3 |
p. 79-84
6 p.
|
artikel
|
| 11 |
Studies of a mispaired DNA recognized by a rhodium intercalator based on the ABEEMσπ/MM method
|
Wang, Fang-Fang
|
|
2011
|
970 |
1-3 |
p. 36-41
6 p.
|
artikel
|
| 12 |
Theoretical derivation for reaction rate constants of H abstraction from thiophenol by the H/O radical pool
|
Batiha, Marwan
|
|
2011
|
970 |
1-3 |
p. 1-5
5 p.
|
artikel
|
| 13 |
Theoretical investigation on structural properties of ethylene clusters (C2H4) n (n ⩽25)
|
Takeuchi, Hiroshi
|
|
2011
|
970 |
1-3 |
p. 48-53
6 p.
|
artikel
|
| 14 |
Thermochemistry of mono- and disubstituted acetylenes and polyynes at the Gaussian-4 level of theory
|
Rayne, Sierra
|
|
2011
|
970 |
1-3 |
p. 15-22
8 p.
|
artikel
|
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