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PADOVA, 20-22 FEBBRAIO 2013  
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Programma

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Mercoledì 20 Febbraio
14:15-14:30 Apertura del congresso (G. Pacchioni, U. Milano Bicocca, Presidente DCTC della SCI)
Sessione 1
Chairman: A. Polimeno (Dip. di Scienze Chimiche, Padova)
14:30-15:00 Invited: Gianfranco Tantardini
Dip. di Chimica Fisica ed Elettrochimica, U. Milano
Theoretical studies of C-based nanostructures
15:00-15:15 Enrico Bodo (U. “La Sapienza”)
The structure of ionic liquids from a molecular perspective: recent theoretical and experimental results
15:15-15:30 Claudio Greco (U. Milano Bicocca)
DFT-based design of molecular functionality: the case of hydrogenases biomimetic models
15:30-15:45 Daniele Toffoli (Middle East Technical University)
Density functional theory for molecular multiphoton ionization in the perturbative regime
15:45-16:00 Giuseppe Suffritti (U. Sassari)
Structure and dynamics of hydrated Na vermiculite clay studied by Car-Parrinello molecular dynamics simulations
16:00-16:30 Coffee Break
Sessione 2
Chairman: F. Santoro (ICCOM-CNR, Pisa)
16:30-17:00 Invited - Benedetta Mennucci (ERC Starting Grant)
Dip. di Chimica e Chimica Industriale, U. Pisa
The interplay between environment and excited state processes in (supra)molecular systems: a quantum chemical picture
17:00-17:15 Livia Giordano (U. Milano Bicocca)
Charging of gold atoms on doped MgO and CaO: identifying the key parameters by DFT calculations
17:15-17:30 Tiziana Marino (U. Calabria)
Catalytic mechanism of the arylsulfatase promiscuous enzyme
17:30-17:45 Vincenzo Villani (U. Basilicata)
H-transfer termination mechanisms in polyolefin homogeneous catalysis
17:45-18:00 Anna Ferrari ( U. Torino )
Modified ion pair interaction for water dimers on supported MgO ultrathin films
18:00-19:00 Poster session


Giovedì 21 Febbraio
Sessione 3
Chairman: M. Stener (Dip. Scienze Chimiche e Farmaceutiche, Trieste)
09:00- 09:30 Invited - Emilia Sicilia
Dip. di Chimica, U. della Calabria (Cosenza)
Catalytic generation of hydrogen assisted by metal-based homogeneous catalysts: computational insights
09:30- 09:45 Antonio Laganà ( U. Perugia )
Towards a Virtual Research Community for chemistry, molecular and materials science and technology
09:45- 10:00 Filippo Lipparini ( U. Pierre et Marie Curie )
A very fast divide and conquer discretization algorithm for the Polarizable Continuum Model
10:00-10:15 Anna Painelli ( U. Parma )
Tuning the nature of the fluorescent state: a substituted polycondensed dye as a case study
10:15-10:30 Giosuè Costa ( U. Catanzaro )
Identification and characterization of new DNA G-Quadruplex binders selected by a combination of ligand and structure-based virtual screening approaches
10:30-11:00 Coffee Break
Sessione 4
Chairman: A. Laganà (Dip. Chimica, Perugia)
11:00-11:30 Invited - Sonia Coriani
Dip. Scienze Chimiche, U. Trieste
Correlated response methods to model absorption, ionization and scattering phenomena
11:30-11:45 Michele Pavone ( U. “Federico II” )
Ab-initio DFT+U Study of Sr-doped LaMO3 (M=Cr, Mn)
11:45-12:00 Nazzareno Re ( U. “D’Annunzio” )
Computational investigation of IR spectra of electrospray ionized biomolecules
12:00-12:15 Alessandro Biancardi ( U. Pisa )
An investigation of the photophysical properties of minor groove bound and intercalated molecular probes for nucleic acids, through QM and spectroscopic tools
12:15-12:30 Davide Presti ( U. Modena-Reggio Emilia )
Benchmarking periodic dispersion-corrected DFT calculations for the prediction of molecular crystal polymorphism
12:30-14:30 Pausa
Sessione 5
Chairman: O. Crescenzi (Dip. di Chimica, Napoli)
14:30-15:00 Invited - Anna Bernardi
Dip. di Chimica Organica ed Industriale, U. Milano
Design of mono- and polyvalent mimics of oligosaccharides
15:00-15:15 Emanuele Coccia ( U. L’Aquila )
Protein field effect on the dark state of 11-cis Retinal in Rhodopsin by Quantum Monte Carlo/Molecular Mechanics
15:15-15:30 Roberto Orlando ( U. Torino )
Massively parallel CRYSTAL program for large unit cell ab initio calculations
15:30-15:45 Cecilia Coletti ( U “D’Annunzio” )
Coulomb Sturmian Orbitals and Hyperspherical Harmonics as building blocks for quantum chemical applications
15:45-16:00 Ivan Carnimeo ( Scuola Normale Superiore di Pisa )
DFTB/PCM and TD-DFTB/PCM approaches for calculation of spectroscopical properties of large systems in solution
16:00-16:30 Coffee Break
Sessione 6
Chairman: D. Duca (Dip. di Fisica e Chimica, Palermo)
16:30-17:00 Invited - Andrea Vittadini
ISTM-CNR Padova
Structure and reactivity of metal-supported self-assembled molecular layers from first principles
17:00-17:15 Elisa Gambuzzi ( U. Modena Reggio Emilia )
Silicate and aluminosilicate glasses: probing network arrangement by solid state NMR spectroscopy and accurate first principle calculations
17:15-17:30 Lucas Viani ( U. Pisa )
Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex
17:30-17:45 Fabio Grassi ( U. Piemonte Orientale )
A First Principles Study of Capping Energies and Electronic States in PbSe Nanocrystals
17:45-18:00 Remedios Cortese ( U. Palermo )
Selective hydrogenation of 2-methyl-3-butyn-2-ol on Pd catalysts
18:00-19:00 Poster session
19:00-20:00 Assemblea della Divisione


Venerdì 22 Febbraio
Sessione 7
Chairman: M. Casarin (Dip. di Scienze Chimiche, Padova)
09:00-09:30 Invited - Francesco Tarantelli
Dip. di Chimica, U. Perugia
Charge displacement analysis: a different view of bonding, from non-covalent interactions to coordination chemistry
09:30-09:45 Oliviero Andreussi ( U. Pisa )
Self-consistent continuum solvation (SCCS) in periodic electronic-structure calculations
09:45-10:00 Ana Belen Munoz Garcia ( U. “Federico II” )
Unveiling structure-property relationships in Perovskite-oxide based electrodes for solid oxide fuel cell applications
10:00-10:15 Marco De La Pierre ( U. Torino )
Ab initio simulation as the key tool to interpret the IR reflectance spectra of crystalline solids
10:15-10:30 Simone Casolo ( U. Milano )
Eley-Rideal hydrogen recombination on graphite: ab-inito molecular dynamics of an astrophysical gas-surface reaction
10:30-11:00 Coffee Break
Sessione 8
Chairman: L. Marinelli (Dip. di Chimica Farmaceutica, Napoli)
11:00-11:30 Invited - Alessandro Fortunelli
IPCF-CNR Pisa
Global optimization methods in chemistry
11:30-11:45 David Picconi ( Technische Universitaet Muenchen )
A strategy for nonadiabatic quantum-classical dynamics of semirigid molecules. Investigating the photostability of nucleobases
11:45-12:00 Alessandro Erba ( U. Torino )
Ab initio temperature effect on one-electron properties of solids
12:00-12:15 Elisa Frezza ( U. Padova )
The phase diagram of hard helices: classical DFT and Monte Carlo simulations
12:15-12:30 Leonardo Belpassi ( ISTM-CNR Perugia )
Recent advances and perspectives in 4-component Dirac-Kohn-Sham calculations
12:30-14:15 Pausa
Sessione 9
Chairman: G. Pacchioni (Dip. di Scienza dei Materiali, Milano Bicocca)
14:15-14:45 Invited - Maurizio Recanatini
Dip. di Farmacia e Biotecnologie, U. Bologna
Computational studies on the hERG potassium channel
14:45-15:15 Invited - Chiara Cappelli (Medaglia Roetti)
Scuola Normale Superiore, Pisa
Bridging the gap between theory and experiment: modeling solvent effects on molecular properties and spectroscopies
15:15-15:45 Invited - Alfonso Pedone (Targa Scrocco)
Dip. di Scienze Chimiche e Geologiche, U. Modena e Reggio Emilia
Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses
15:45-16:15 Invited - Vincenzo Barone (ERC Advanced Grant)
Scuola Normale Superiore, Pisa
Toward a multifrequency virtual spectrometer
 
 

 
PROGRAMMA
Il programma è disponibile online

ATTI DEL CONGRESSO

PREMIO CARLA ROETTI
La vincitrice del Premio Carla Roetti 2012 è Chiara Cappelli (foto)

PREMIO EOLO SCROCCO
Il vincitore del Premio Eolo Scrocco 2012 è Alfonso Pedone (foto)

PREMIO MIGLIOR POSTER
Il Premio DCTC13 per il miglior poster è stato conferito a Elisa Albanese, Dipartimento di Chimica, Università degli Studi di Torino (foto)

GALLERIA FOTOGRAFICA