| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Accurate ranking of CH4·(H2O)20 clusters with the density functional theory supplemental potential approach
|
Song, Yang
|
|
2013
|
132 |
3 |
p. 1-10
|
artikel
|
| 2 |
Alkyl mercury compounds: an assessment of DFT methods
|
Montero-Campillo, M. Merced
|
|
2013
|
132 |
3 |
p. 1-8
|
artikel
|
| 3 |
An alternative approximation to state-specific multireference second-order Brillouin-Wigner perturbation theory: size-extensivity correction
|
Aksu, H.
|
|
2013
|
132 |
3 |
p. 1-8
|
artikel
|
| 4 |
A theoretical analysis of the magnetic properties of the low-dimensional copper(II)X2(2-X-3-methylpyridine)2 (X = Cl and Br) complexes
|
Vela, Sergi
|
|
2013
|
132 |
3 |
p. 1-12
|
artikel
|
| 5 |
Calculating thermodynamic factors of ternary and multicomponent mixtures using the Permuted Widom test particle insertion method
|
Balaji, Sayee Prasaad
|
|
2013
|
132 |
3 |
p. 1-8
|
artikel
|
| 6 |
Dancing multiplicity states supported by a carboxylated group in dicopper structures bonded to O2
|
Poater, Albert
|
|
2013
|
132 |
3 |
p. 1-13
|
artikel
|
| 7 |
Dispersion-corrected Rung 3.5 density functionals
|
Girgis, Jessie
|
|
2013
|
132 |
3 |
p. 1-9
|
artikel
|
| 8 |
Electronic structure studies of diradicals derived from Closo-Carboranes
|
Oliva, Josep M.
|
|
2013
|
132 |
3 |
p. 1-6
|
artikel
|
| 9 |
Gaussian basis sets of quadruple zeta quality for potassium through xenon: application in CCSD(T) atomic and molecular property calculations
|
Ceolin, G. A.
|
|
2013
|
132 |
3 |
p. 1-13
|
artikel
|
| 10 |
Kinetics of the hydrogen abstraction ·C2H5 + alkane → C2H6 + alkyl reaction class: an application of the reaction class transition state theory
|
Ratkiewicz, Artur
|
|
2013
|
132 |
3 |
p. 1-17
|
artikel
|
| 11 |
Low-energy nanoscale clusters of (TiC)nn = 6, 12: a structural and energetic comparison with MgO
|
Lamiel-Garcia, Oriol
|
|
2013
|
132 |
3 |
p. 1-6
|
artikel
|
| 12 |
MS-CASPT2 study of the low-lying electronic excited states of di-thiosubstituted formic acid dimers
|
Verzeni, R.
|
|
2013
|
132 |
3 |
p. 1-10
|
artikel
|
| 13 |
On the transferability of fractional contributions to the hydration free energy of amino acids
|
Campanera, Josep M.
|
|
2013
|
132 |
3 |
p. 1-14
|
artikel
|
| 14 |
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers
|
Abbott, Lauren J.
|
|
2013
|
132 |
3 |
p. 1-19
|
artikel
|
| 15 |
Preface
|
Ornellas, Fernando R.
|
|
2013
|
132 |
3 |
p. 1-5
|
artikel
|
| 16 |
The catalytic mechanism of intramolecular alkylation of α-diimine by rare earth complexes: a DFT study
|
Liu, Ying
|
|
2013
|
132 |
3 |
p. 1-10
|
artikel
|
| 17 |
Theoretical study of the benzoquinone–tetrathiafulvalene–benzoquinone triad in neutral and oxidized/reduced states
|
Calbo, Joaquín
|
|
2013
|
132 |
3 |
p. 1-10
|
artikel
|
| 18 |
Validity of molecular dynamics simulations for soft matter: average effects
|
Kim, Sangrak
|
|
2013
|
132 |
3 |
p. 1-4
|
artikel
|
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