| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A priori predictions of molecular density by EFP2-MD
|
Ghosh, Manik Kumer
|
|
2016
|
135 |
12 |
p. 1-7
|
artikel
|
| 2 |
A theoretical model of the interaction between phosphates in the ATP molecule and guanidinium systems
|
Trujillo, Cristina
|
|
2016
|
135 |
12 |
p. 1-12
|
artikel
|
| 3 |
Benchmarking DFT-GGA calculations for the structure optimisation of neutral-framework zeotypes
|
Fischer, Michael
|
|
2016
|
135 |
12 |
p. 1-19
|
artikel
|
| 4 |
Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies
|
Cerezo, Javier
|
|
2016
|
135 |
12 |
p. 1-13
|
artikel
|
| 5 |
Extrapolation of Hartree–Fock and multiconfiguration self-consistent-field energies to the complete basis set limit
|
Pansini, F. N. N.
|
|
2016
|
135 |
12 |
p. 1-6
|
artikel
|
| 6 |
Functional constructions with specified functional derivatives
|
Finzel, K.
|
|
2016
|
135 |
12 |
p. 1-4
|
artikel
|
| 7 |
Global reaction route mapping of water-catalysed gas phase oxidation of glyoxylic acid with hydroxyl radical
|
Kaur, Gurpreet
|
|
2016
|
135 |
12 |
p. 1-17
|
artikel
|
| 8 |
Low-lying electronic excitations of a water-soluble BODIPY: from the gas phase to the solvated molecule
|
Egidi, Franco
|
|
2016
|
135 |
12 |
p. 1-16
|
artikel
|
| 9 |
Mechanistic aspects of the activation of C–H bond in C2H6 by Th atom: bonding analysis and reaction coefficients
|
Wang, Qingqing
|
|
2016
|
135 |
12 |
p. 1-13
|
artikel
|
| 10 |
Phosphodiester hydrolysis computed for cluster models of enzymatic active sites
|
Batebi, Hossein
|
|
2016
|
135 |
12 |
p. 1-23
|
artikel
|
| 11 |
Smooth models for the Coulomb potential
|
González-Espinoza, Cristina E.
|
|
2016
|
135 |
12 |
p. 1-12
|
artikel
|
| 12 |
Study on the structures and properties of praseodymium-doped silicon clusters PrSin (n = 3–9) and their anions with density functional schemes
|
Feng, Yutong
|
|
2016
|
135 |
12 |
p. 1-12
|
artikel
|
| 13 |
Symmetrization of the nuclear wavefunctions defined by the quantum trajectory dynamics
|
Gu, Bing
|
|
2016
|
135 |
12 |
p. 1-13
|
artikel
|
| 14 |
Theoretical investigation on two different mechanisms of fulleropyrrolidine formation
|
Khemiri, Noura
|
|
2016
|
135 |
12 |
p. 1-12
|
artikel
|
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