| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A fundamental connection between symmetry and spatial localization properties of basis sets
|
Zicovich-Wilson, Claudio M.
|
|
2009
|
126 |
3-4 |
p. 165-175
|
artikel
|
| 2 |
A systematic density functional and wavefunction-based study on dicarboxyl dianions −O2C–R–CO2− with R = C2, C2X2, C2X4, and C6X4 (X = H, F)
|
Tonner, Ralf
|
|
2009
|
126 |
3-4 |
p. 129-138
|
artikel
|
| 3 |
A theoretical study of the hydration of Rb+ by Monte Carlo simulations with refined ab initio-based model potentials
|
San-Román, María Luisa
|
|
2009
|
126 |
3-4 |
p. 197-211
|
artikel
|
| 4 |
Avoided crossings in metal (M)–gas (X) reactions (M = Hg, and X = SiH4, GeH4)
|
Novaro, Octavio Augusto
|
|
2009
|
126 |
3-4 |
p. 109-116
|
artikel
|
| 5 |
Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory
|
Márquez, Antonio M.
|
|
2009
|
126 |
3-4 |
p. 265-273
|
artikel
|
| 6 |
Configuration interaction benchmark for Be ground state
|
Bunge, Carlos F.
|
|
2009
|
126 |
3-4 |
p. 139-150
|
artikel
|
| 7 |
Electron localizability and polarizability in tight-binding graphene nanostructures
|
Evangelisti, Stefano
|
|
2009
|
126 |
3-4 |
p. 257-263
|
artikel
|
| 8 |
Extending the active space in multireference configuration interaction calculations of magnetic coupling constants
|
Calzado, Carmen J.
|
|
2009
|
126 |
3-4 |
p. 185-196
|
artikel
|
| 9 |
Investigating sigma bonds in an electric field from the Pauling’s perspective: the behavior of Cl–X and H–X (X = C, Si) bonds
|
Papanikolaou, Panagiotis
|
|
2009
|
126 |
3-4 |
p. 213-222
|
artikel
|
| 10 |
Jean-Pierre Daudey, a scientific itinerary
|
|
|
2010
|
126 |
3-4 |
p. 99-108
|
artikel
|
| 11 |
Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain
|
Roca-Sanjuán, Daniel
|
|
2009
|
126 |
3-4 |
p. 177-183
|
artikel
|
| 12 |
Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity
|
Raynaud, Christophe
|
|
2009
|
126 |
3-4 |
p. 151-163
|
artikel
|
| 13 |
Possible use of DFT approaches for the determination of double exchange interactions
|
Boilleau, Corentin
|
|
2009
|
126 |
3-4 |
p. 231-241
|
artikel
|
| 14 |
Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides
|
Weigand, Anna
|
|
2009
|
126 |
3-4 |
p. 117-127
|
artikel
|
| 15 |
Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods
|
Alary, Fabienne
|
|
2009
|
126 |
3-4 |
p. 243-255
|
artikel
|
| 16 |
Structure and bonding of ethoxy species adsorbed on transition metal surfaces
|
Radilla, Juan
|
|
2009
|
126 |
3-4 |
p. 223-229
|
artikel
|
| 17 |
The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry
|
Caffarel, Michel
|
|
2009
|
126 |
3-4 |
p. 275-287
|
artikel
|
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