| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite
|
Valenzano, L.
|
|
2007
|
117 |
5-6 |
p. 991-1000
|
artikel
|
| 2 |
A computational multiscale strategy to the study of amorphous materials
|
Malavasi, G.
|
|
2007
|
117 |
5-6 |
p. 933-942
|
artikel
|
| 3 |
A gate mechanism indicated in the selectivity filter of the potassium channel KscA
|
Kóňa, J.
|
|
2007
|
117 |
5-6 |
p. 1121-1129
|
artikel
|
| 4 |
An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires
|
De Angelis, Filippo
|
|
2006
|
117 |
5-6 |
p. 1093-1104
|
artikel
|
| 5 |
A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase
|
Mennucci, Benedetta
|
|
2006
|
117 |
5-6 |
p. 1029-1039
|
artikel
|
| 6 |
A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine
|
Alagona, Giuliano
|
|
2007
|
117 |
5-6 |
p. 793-803
|
artikel
|
| 7 |
Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride
|
Casassa, Silvia
|
|
2006
|
117 |
5-6 |
p. 781-791
|
artikel
|
| 8 |
Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science
|
Bertini, Luca
|
|
2007
|
117 |
5-6 |
p. 847-884
|
artikel
|
| 9 |
Chemistry at surfaces: from ab initio structures to quantum dynamics
|
Lanzani, Giorgio
|
|
2006
|
117 |
5-6 |
p. 805-825
|
artikel
|
| 10 |
Chemistry of and on TiO2-anatase surfaces by DFT calculations: a partial review
|
Vittadini, Andrea
|
|
2006
|
117 |
5-6 |
p. 663-671
|
artikel
|
| 11 |
Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences
|
Santoro, Fabrizio
|
|
2007
|
117 |
5-6 |
p. 1061-1072
|
artikel
|
| 12 |
Computational approaches to shed light on molecular mechanisms in biological processes
|
Moro, Giorgio
|
|
2006
|
117 |
5-6 |
p. 723-741
|
artikel
|
| 13 |
Computational NMR spectroscopy: reversing the information flow
|
Bagno, Alessandro
|
|
2006
|
117 |
5-6 |
p. 603-619
|
artikel
|
| 14 |
Electron-transfer in molecular functional materials
|
Painelli, Anna
|
|
2006
|
117 |
5-6 |
p. 915-931
|
artikel
|
| 15 |
Electron transfer rates and Franck–Condon factors: an application to the early electron transfer steps in photosynthetic reaction centers
|
Borrelli, Raffaele
|
|
2006
|
117 |
5-6 |
p. 957-967
|
artikel
|
| 16 |
Excited state dynamics with the direct trajectory surface hopping method: azobenzene and its derivatives as a case study
|
Granucci, Giovanni
|
|
2006
|
117 |
5-6 |
p. 1131-1143
|
artikel
|
| 17 |
Excited state properties of sizable molecules in solution: from structure to reactivity
|
Santoro, Fabrizio
|
|
2006
|
117 |
5-6 |
p. 1073-1084
|
artikel
|
| 18 |
Extremely localized molecular orbitals: theory and applications
|
Sironi, Maurizio
|
|
2006
|
117 |
5-6 |
p. 685-698
|
artikel
|
| 19 |
Few-body quantum and many-body classical hyperspherical approaches to reactions and to cluster dynamics
|
Lombardi, A.
|
|
2006
|
117 |
5-6 |
p. 709-721
|
artikel
|
| 20 |
Gaussian grid: a computational chemistry experiment over a web service-oriented grid
|
Sanna, N.
|
|
2006
|
117 |
5-6 |
p. 1145-1152
|
artikel
|
| 21 |
Interaction of NH$$({X}^{3}{\Sigma}^{-})$$ with Rb and Cs atoms: similarities and differences from an highly correlated ab initio study
|
Tacconi, Mario
|
|
2007
|
117 |
5-6 |
p. 649-662
|
artikel
|
| 22 |
Investigation of electric-field-gradient-induced birefringence in H2 and D2
|
Buckingham, A. D.
|
|
2007
|
117 |
5-6 |
p. 979
|
artikel
|
| 23 |
Investigation of electric-field-gradient-induced birefringence in H2 and D2
|
Buckingham, A. D.
|
|
2007
|
117 |
5-6 |
p. 969-977
|
artikel
|
| 24 |
Light driven molecular switches: exploring and tuning their photophysical and photochemical properties
|
Altoè, Piero
|
|
2006
|
117 |
5-6 |
p. 1041-1059
|
artikel
|
| 25 |
Magnetotropicity of five-membered heterocyclic molecules
|
Pelloni, Stefano
|
|
2006
|
117 |
5-6 |
p. 903-913
|
artikel
|
| 26 |
Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes
|
Muccioli, Luca
|
|
|
117 |
5-6 |
p. 1085-1092
|
artikel
|
| 27 |
Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes
|
Muccioli, Luca
|
|
2006
|
117 |
5-6 |
p. 1085-1092
|
artikel
|
| 28 |
New perspectives in multireference perturbation theory: the n-electron valence state approach
|
Angeli, Celestino
|
|
2006
|
117 |
5-6 |
p. 743-754
|
artikel
|
| 29 |
Non-stationary states in chemistry
|
Lami, Alessandro
|
|
2007
|
117 |
5-6 |
p. 755-764
|
artikel
|
| 30 |
Problems in molecular dynamics of condensed phases
|
Schettino, Vincenzo
|
|
2006
|
117 |
5-6 |
p. 1105-1120
|
artikel
|
| 31 |
Recent advances in molecular photoionization by density functional theory based approaches
|
Stener, M.
|
|
2006
|
117 |
5-6 |
p. 943-956
|
artikel
|
| 32 |
Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin
|
Amadei, Andrea
|
|
2007
|
117 |
5-6 |
p. 637-647
|
artikel
|
| 33 |
Stochastic modelling of roto-translational motion of dyes in micellar environment
|
Frezzato, Diego
|
|
2006
|
117 |
5-6 |
p. 1017-1027
|
artikel
|
| 34 |
Structural and new spectroscopic properties of neutral $$[\hbox{M(dmit)}_{\bf 2}] (\hbox{dmit} = \hbox{C}_{\bf 3} \hbox{S}_{\bf 5}^{\bf 2-}$$, 1,3-dithiole-2-thione-4,5-dithiolate) and $$[\hbox{M}(\hbox{H}_{\bf 2}\hbox{timdt})_{\bf 2}](\hbox{H}_{\bf 2}\hbox{timdt} = \hbox{H}_{\bf 2} \hbox{C}_{\bf 3} \hbox{N}_{\bf 2} \hbox{S}_{\bf 3}^{\bf 1-}$$, monoanion of imidazolidine-2,4,5-trithione) complexes within the density functional approach
|
Romaniello, Pina
|
|
2006
|
117 |
5-6 |
p. 621-635
|
artikel
|
| 35 |
Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations
|
Amovilli, Claudio
|
|
2006
|
117 |
5-6 |
p. 885-901
|
artikel
|
| 36 |
The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules
|
Sala, Fabio Della
|
|
2006
|
117 |
5-6 |
p. 981-989
|
artikel
|
| 37 |
Theoretical and computational chemistry in Italy: an overview
|
Barone, Vincenzo
|
|
2006
|
117 |
5-6 |
p. 599-602
|
artikel
|
| 38 |
Theoretical mechanistic studies on oxidation reactions of some saturated and unsaturated organic molecules
|
Ghigo, G.
|
|
2006
|
117 |
5-6 |
p. 699-707
|
artikel
|
| 39 |
Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach
|
Brancato, Giuseppe
|
|
2007
|
117 |
5-6 |
p. 1001-1015
|
artikel
|
| 40 |
Theoretical modeling of the benzoic acid adsorption on the GaAs (001)-β2(2 × 4) oxidized surface
|
Iozzi, Maria Francesca
|
|
2007
|
117 |
5-6 |
p. 673-683
|
artikel
|
| 41 |
Theory of oxides surfaces, interfaces and supported nano-clusters
|
Cinquini, Fabrizio
|
|
2006
|
117 |
5-6 |
p. 827-845
|
artikel
|
| 42 |
The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes
|
Leopoldini, Monica
|
|
2007
|
117 |
5-6 |
p. 765-779
|
artikel
|
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