| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio calculations with effective core potentials on trivalent lanthanide–terpyridine complexes
|
Rabbe, C.
|
|
2000
|
104 |
3-4 |
p. 280-283
|
artikel
|
| 2 |
Ab initio study of tautomerism and hydrogen bonding of β-carbonylamine in the gas phase and in water solution
|
Buemi, Giuseppe
|
|
2000
|
104 |
3-4 |
p. 226-234
|
artikel
|
| 3 |
A density functional theory study of the chemoselectivity and regioselectivity of the domino cycloaddition reactions of nitroalkenes with substituted alkenes
|
Domingo, Luis R.
|
|
2000
|
104 |
3-4 |
p. 240-246
|
artikel
|
| 4 |
A first principles study of Pd deposition on the TiO2(1 1 0) surface
|
Sanz, Javier Fdez.
|
|
2000
|
104 |
3-4 |
p. 317-322
|
artikel
|
| 5 |
An ab initio multireference doubles excitation configuration interaction study of low-lying electronic states of Cd2 using Slater-type orbitals
|
García de la Vega, José M.
|
|
2000
|
104 |
3-4 |
p. 189-194
|
artikel
|
| 6 |
Analysis of biomolecular chaos in aqueous solution
|
Villani, Vincenzo
|
|
2000
|
104 |
3-4 |
p. 290-295
|
artikel
|
| 7 |
A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials
|
Alary, Fabienne
|
|
2000
|
104 |
3-4 |
p. 174-178
|
artikel
|
| 8 |
Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra
|
Pitarch-Ruiz, J.
|
|
2000
|
104 |
3-4 |
p. 252-256
|
artikel
|
| 9 |
Azido-, hydroxo-, and oxo-bridged copper(II) dimers: spin population analysis within broken-symmetry, density functional methods
|
Blanchet-Boiteux, Catherine
|
|
2000
|
104 |
3-4 |
p. 257-264
|
artikel
|
| 10 |
Effective modeling of intrinsic and environmental effects on the structure and electron plaramagnetic resonance parameters of nitroxides by an integrated quantum mechanical/molecular mechanics/polarizable continuum model approach
|
Improta, R.
|
|
2000
|
104 |
3-4 |
p. 273-279
|
artikel
|
| 11 |
Electric response properties of a confined gas of independent particles acted upon by a direct current electric field
|
Arrighini, G. P.
|
|
2000
|
104 |
3-4 |
p. 327-330
|
artikel
|
| 12 |
Harmonic analysis and discrete polynomials. From semiclassical angular momentum theory to the hyperquantization algorithm
|
Aquilanti, Vincenzo
|
|
2000
|
104 |
3-4 |
p. 183-188
|
artikel
|
| 13 |
Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters
|
Langlet, Jacqueline
|
|
2000
|
104 |
3-4 |
p. 247-251
|
artikel
|
| 14 |
Hydrogenation of acetylene–ethylene mixtures on Pd catalysts: study of the surface mechanism by computational approaches. Metal dispersion and catalytic activity
|
Duca, Dario
|
|
2000
|
104 |
3-4 |
p. 302-311
|
artikel
|
| 15 |
Intramolecular coupling study on nonlinear optical signals
|
Paz, J. L.
|
|
2000
|
104 |
3-4 |
p. 312-316
|
artikel
|
| 16 |
Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches
|
Illas, Francesc
|
|
2000
|
104 |
3-4 |
p. 265-272
|
artikel
|
| 17 |
Molecular modeling study of DNA abasic sites
|
Ayadi, Leila
|
|
2000
|
104 |
3-4 |
p. 284-289
|
artikel
|
| 18 |
Nature and importance of three-body interactions in the (H2O)2HCl trimer
|
Milet, Anne
|
|
2000
|
104 |
3-4 |
p. 195-198
|
artikel
|
| 19 |
Preface to XXV ChiTEI issue
|
,
|
|
2000
|
104 |
3-4 |
p. 173
|
artikel
|
| 20 |
Recombination of silicon ions by electron capture from atomic hydrogen and helium
|
Bacchus-Montabonel, M. C.
|
|
2000
|
104 |
3-4 |
p. 296-301
|
artikel
|
| 21 |
Solid-State nuclear magnetic resonance: performance of point-charge distributions to model intermolecular effects in 19F chemical shifts
|
Solís, D.
|
|
2000
|
104 |
3-4 |
p. 323-326
|
artikel
|
| 22 |
Tetrahydrofuran analogues with silicon and sulphur atoms
|
Berthier, G.
|
|
2000
|
104 |
3-4 |
p. 223-225
|
artikel
|
| 23 |
The generalized Hulthén potential
|
Morales, J.
|
|
2000
|
104 |
3-4 |
p. 179-182
|
artikel
|
| 24 |
The glycosyl C1′—N9 bond of deoxyadenosine and deoxyguanosine: response to electrophilic attacks on the purinic nitrogen atoms
|
Cavalieri, E. L.
|
|
2000
|
104 |
3-4 |
p. 235-239
|
artikel
|
| 25 |
The mechanism of spin polarization in aromatic free radicals
|
Adamo, Carlo
|
|
2000
|
104 |
3-4 |
p. 207-209
|
artikel
|
| 26 |
The occurrence of electron transfer in aromatic nitration: dynamical aspects
|
Albunia, Alexandra Romina
|
|
2000
|
104 |
3-4 |
p. 218-222
|
artikel
|
| 27 |
Theoretical study of the reaction of CN with C2H2+
|
Redondo, P.
|
|
2000
|
104 |
3-4 |
p. 199-202
|
artikel
|
| 28 |
Theoretical study of the stability of myrsinone in vacuo and in solution
|
Alagona, Giuliano
|
|
2000
|
104 |
3-4 |
p. 210-217
|
artikel
|
| 29 |
Transient excitation behavior of a donor–acceptor–acceptor Auger molecule in a semiconductor host
|
Zehe, A.
|
|
2000
|
104 |
3-4 |
p. 331-334
|
artikel
|
| 30 |
X˜2A′/Ã2A′ conical intersection effects on the fluorescence of NO2
|
Santoro, Fabrizio
|
|
2000
|
104 |
3-4 |
p. 203-206
|
artikel
|
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