DCTC 2016
Italia
Comitato ScientificoMASSIMILIANO ASCHI, Università degli Studi dell’AquilaCHIARA CAPPELLI, Scuola Normale SuperioreBARTOLOMEO CIVALLERI, Università degli Studi di TorinoBENEDETTA MENNUCCI, Università di PisaGIANFRANCO PACCHIONI, Università degli Studi di Milano-BicoccaALFONSO PEDONE, Università degli Studi di Modena e Reggio EmiliaEMILIA SICILIA, Università della CalabriaMAURO STENER, Università degli Studi di Trieste
OrganizzatoriCHIARA CAPPELLI Scuola Normale SuperioreDIMITRIOS SKOUTERIS Scuola Normale SuperioreNICOLA TASINATO Scuola Normale SuperioreMONICA SANNA Scuola Normale Superiore
Programma
LUNEDÌ 3 OTTOBRE 201613:00 Registrazione
14:00 Apertura Lavori
14:15 GIORDANO MANCINIImmersive Virtual Reality in Chemistry: dive in the nanoscopic world for fun and profit
14:45 MARTA ROSASampling molecular conformers with quantum mechanical accuracy at a nearly molecular mechanics cost
15:00 PAOLO CALLIGARITime-correlated networks of motions in proteins: a basis for spectroscopy-related models of internal dynamics
15:15 ILARIA CIOFINIDescribing Excited States using Density Based Indexes
15:45 Pausa Caffè
16:15 SIMONA FANTACCIComputational strategies in cultural heritage: Materials properties and degradation
16:45 LORENZO CUPELLINIThe Excitonic Signature of antenna complexes, from a multiscale ab initio description to spectroscopic evidence
17:00 IVAN RIVALTATowards Accurate Simulations of Two-Dimensional Electronic Spectroscopy
17:15 TOMMASO GIOVANNINICan the Resonance Raman Optical Activity Spectrum Display Sign Alternation?
17:30 PIERO PROCACCIComputation of Drug-Receptor Dissociation Free Energies Using a Non Equilibrium Alchemical Route
18:30 Poster Session e Welcome Cocktail
MARTEDÌ 4 OTTOBRE 201610:00 MIRCO ZERBETTOStructural Plasticity of Thrombin: The Effect of D102N Mutation Studied by Molecular Dynamics Simulations
10:30 Pausa Caffè
11:00 FRANCESCO AVANZINIQuantum molecular trajectory and stochastic theories of quantum fluctuations
11:15 MARIA GABRIELLA CHIARIELLOCombining excited state ab - initio molecular dynamics and time resolved vibrational analysis to explore photoreactivity
11:30 PAOLA D’ANGELOThe structure of liquids: an insight from XAFS and Molecular Dynamics
12:00 ALBERTO BAIARDIReliable and cost-effective simulation of vibronic properties of floppy molecules
12.15 SOFIA CANOLAModeling excited state character and exciton couplings
12:30 Pausa Pranzo
14:30 MATTEO MAESTRIA first-principles approach to system complexity in heterogeneous catalysis
15:00 DAVIDE PRESTIElectrostatic embedding models for the study of photochemical properties in molecular solids
15:15 ELISA ALBANESEDefects and Defect Induced Room Temperature Ferromagnetism in Metal Oxides: a Combined EPR and DFT Study
15:30 PIERO UGLIENGOFrom deep space to planet Earth: birth and death of glycine
16:00 Pausa Caffè
16:30 FRANCESCO GENTILEA DFT study of perovskite interfaces originating 2DEG with LCAO approach
16:45 NOELIA FAGINAS-LAGOGAS ADSORPTION ON GRAPHENE: Molecular dynamics simulations and first principles
MERCOLEDÌ 5 OTTOBRE 2016Thermodynamics and kinetics of drug-target binding through molecular simulations
09:30 TIZIANO TUCCINARDIStructure-based computational studies for the identification and optimization of reversible MAGL inhibitors
09:45 ENRICO BODOProton mobility in Protic Ionic Liquids
10:00 ALESSANDRO LAIOAutomatic topography of complex and multidimensional probability distributions
10:30 Pausa Caffè
11:00 ANDREA LOMBARDIRoaming Pathways in Small Organic Molecules: the Methyl Formate Photodissociation
11:15 CRISTINA TEALDILattice strain effects on defect and transport properties of functional materials for clean energy applications
11:30 CRISTIANA DI VALENTINFirst-principles simulations of nanostructured materials: graphenic 2D-sheets and semiconducting oxide nanoparticles
12:00 NAZZARENO REA Combined Experimental and Theoretical Approach to the IRMPD Spectroscopy of Biological Ions
12:30 Chiusura Lavori e Premiazione Poster
Locandina
Leaflet