Transcript DCTC 2016 - Scuola Normale Superiore

DCTC 2016
MERCOLEDÌ 5 OTTOBRE 2016
09:00
ANDREA CAVALLI
Thermodynamics and kinetics of drug-target binding through molecular simulations
09:30
TIZIANO TUCCINARDI
Structure-based computational studies for the identification and optimization of reversible
MAGL inhibitors
09:45
ENRICO BODO
Proton mobility in Protic Ionic Liquids
10:00
ALESSANDRO LAIO
Automatic topography of complex and multidimensional probability distributions
10:30
Pausa Caffè
11:00
ANDREA LOMBARDI
Roaming Pathways in Small Organic Molecules: the Methyl Formate Photodissociation
11:15
CRISTINA TEALDI
Lattice strain effects on defect and transport properties of functional materials for clean energy
applications
11:30
CRISTIANA DI VALENTIN
First-principles simulations of nanostructured materials: graphenic 2D-sheets and
semiconducting oxide nanoparticles
12:00
NAZZARENO RE
12:30
Chiusura Lavori e Premiazione Poster
3-5 OTTOBRE
2016
Sala Azzurra
Palazzo della Carovana
Scuola Normale Superiore
Piazza dei Cavalieri 7 - Pisa
Organizzatori
CHIARA CAPPELLI
Scuola Normale Superiore
DIMITRIOS SKOUTERIS
Scuola Normale Superiore
NICOLA TASINATO
Scuola Normale Superiore
MONICA SANNA
Scuola Normale Superiore
Info
http://dctc16.sns.it/
Segreteria Scientifica:
[email protected]
Elaborazione a cura del Servizio Comunicazione e Relazioni Esterne | SNS
A Combined Experimental and Theoretical Approach to the IRMPD Spectroscopy of Biological
Ions
IV CONGRESSO NAZIONALE DELLA DIVISIONE DI CHIMICA TEORICA
E COMPUTAZIONALE DELLA SOCIETÀ CHIMICA ITALIANA
Comitato Scientifico
MASSIMILIANO ASCHI, Università degli Studi dell’Aquila
CHIARA CAPPELLI, Scuola Normale Superiore
BARTOLOMEO CIVALLERI, Università degli Studi di Torino
BENEDETTA MENNUCCI, Università di Pisa
GIANFRANCO PACCHIONI, Università degli Studi di Milano-Bicocca
ALFONSO PEDONE, Università degli Studi di Modena e Reggio Emilia
EMILIA SICILIA, Università della Calabria
MAURO STENER, Università degli Studi di Trieste
LUNEDÌ 3 OTTOBRE 2016
10:00
MIRCO ZERBETTO
Structural Plasticity of Thrombin: The Effect of D102N Mutation Studied by Molecular Dynamics
Simulations
13:00Registrazione
14:00
Apertura Lavori
10:30
Pausa Caffè
14:15
GIORDANO MANCINI
11:00
FRANCESCO AVANZINI
Immersive Virtual Reality in Chemistry: dive in the nanoscopic world for fun and profit
14:45
MARTA ROSA
Sampling molecular conformers with quantum mechanical accuracy at a nearly molecular
mechanics cost 15:00
PAOLO CALLIGARI
Time-correlated networks of motions in proteins: a basis for spectroscopy-related models of
internal dynamics
15:15
ILARIA CIOFINI
Describing Excited States using Density Based Indexes
15:45
Pausa Caffè
16:15
SIMONA FANTACCI
Computational strategies in cultural heritage: Materials properties and degradation
16:45
LORENZO CUPELLINI
The Excitonic Signature of antenna complexes, from a multiscale ab initio description to
spectroscopic evidence
17:00
IVAN RIVALTA
Towards Accurate Simulations of Two-Dimensional Electronic Spectroscopy
17:15
18:30
11:15
PIERO PROCACCI
11:30
12:00
Reliable and cost-effective simulation of vibronic properties of floppy molecules
12.15
SOFIA CANOLA
Modeling excited state character and exciton couplings
12:30
Pausa Pranzo
14:30
MATTEO MAESTRI
A first-principles approach to system complexity in heterogeneous catalysis
15:00
DAVIDE PRESTI
Electrostatic embedding models for the study of photochemical properties in molecular solids
15:15
ELISA ALBANESE
Defects and Defect Induced Room Temperature Ferromagnetism in Metal Oxides: a Combined
EPR and DFT Study
15:30
PIERO UGLIENGO
From deep space to planet Earth: birth and death of glycine
16:00
Pausa Caffè
Poster Session e Welcome Cocktail
16:30
FRANCESCO GENTILE
A DFT study of perovskite interfaces originating 2DEG with LCAO approach
TIZIANA MARINO
DANIELE TOFFOLI
Extension of the Time Dependent Density Functional complex polarizability algorithm to circular
dichroism: implementation and applications to Ag8 and Au38(SC2H4C6H5)24
GIORGIA BRANCOLINI
Inhibiting D76N-β2m Fibrillogenesis by Coupling to Gold Nanoparticles
NOELIA FAGINAS-LAGO
GAS ADSORPTION ON GRAPHENE: Molecular dynamics simulations and first principles
17:00
MICHELE PAVONE – Medaglia Carla Roetti 2016
Ab inito modeling of energy conversion processes at heterogeneous interfaces: challenges and
perspectives
17:30
ARTUR NENOV - Premio Eolo Scrocco 2016
Two-dimensional and Pump-Probe Nonlinear Optical Spectroscopy in the Visible and Utraviolet:
Simulations from First Principles
18:00
SERGIO RAMPINO - Premio Eolo Scrocco 2016
Role of metal ions in enzymatic catalysis: a theoretical point of view
09:45
ALBERTO BAIARDI
Computation of Drug-Receptor Dissociation Free Energies Using a Non Equilibrium Alchemical
Route
MARTEDÌ 4 OTTOBRE 2016
09:30
PAOLA D’ANGELO
The structure of liquids: an insight from XAFS and Molecular Dynamics
16:45
09:00
MARIA GABRIELLA CHIARIELLO
Combining excited state ab - initio molecular dynamics and time resolved vibrational analysis to
explore photoreactivity
TOMMASO GIOVANNINI
Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?
17:30
Quantum molecular trajectory and stochastic theories of quantum fluctuations
Modeling gas-phase collision processes in interstellar clouds
18:30
Assemblea dei Soci della DCTC