| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2
|
Boschen, Jeffery S.
|
|
2013
|
133 |
2 |
p. 1-12
|
artikel
|
| 2 |
Accurate first principles calculations on chlorine fluoride ClF and its ions ClF±
|
Vassilakis, Athanassios A.
|
|
2014
|
133 |
2 |
p. 1-15
|
artikel
|
| 3 |
Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost
|
Chan, Bun
|
|
2013
|
133 |
2 |
p. 1-10
|
artikel
|
| 4 |
Assessment of the global and range-separated hybrids for computing the dynamic second-order hyperpolarizability of solution-phase organic molecules
|
Lu, Shih-I
|
|
2013
|
133 |
2 |
p. 1-7
|
artikel
|
| 5 |
A theoretical study of possible point defects incorporated into α-alumina deposited by chemical vapor deposition
|
Århammar, C.
|
|
2013
|
133 |
2 |
p. 1-11
|
artikel
|
| 6 |
Bonding in PF2Cl, PF3Cl, and PF4Cl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model
|
Leiding, Jeff
|
|
2013
|
133 |
2 |
p. 1-9
|
artikel
|
| 7 |
Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction
|
Harding, Lawrence B.
|
|
2013
|
133 |
2 |
p. 1-7
|
artikel
|
| 8 |
Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
|
Bross, David H.
|
|
2013
|
133 |
2 |
p. 1-12
|
artikel
|
| 9 |
Effect of CVD diamond growth by doping with nitrogen
|
Yiming, Z.
|
|
2013
|
133 |
2 |
p. 1-12
|
artikel
|
| 10 |
Exploring CO dissociation on Fe nanoparticles by density functional theory-based methods: Fe13 as a case study
|
Jedidi, Abdesslem
|
|
2013
|
133 |
2 |
p. 1-11
|
artikel
|
| 11 |
QM/MM study on the catalytic mechanism of cyclohexane-1,2-dione hydrolase (CDH)
|
Zhu, Wenyou
|
|
2013
|
133 |
2 |
p. 1-9
|
artikel
|
| 12 |
Stacking of the mutagenic DNA base analog 5-bromouracil
|
Holroyd, Leo F.
|
|
2013
|
133 |
2 |
p. 1-13
|
artikel
|
| 13 |
The nature of the SO bond of chlorinated sulfur–oxygen compounds
|
Lindquist, Beth A.
|
|
2014
|
133 |
2 |
p. 1-13
|
artikel
|
| 14 |
Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells
|
Liu, Qun
|
|
2013
|
133 |
2 |
p. 1-8
|
artikel
|
| 15 |
What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study
|
Song, Jong-Won
|
|
2013
|
133 |
2 |
p. 1-9
|
artikel
|
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