WINTER MODELING 2015

ORGANIZING COMMITTEE

Vincenzo Barone (Chair)Giordano ManciniDimitrios SkouterisMonica Sanna (Secretary)

Scientific Secretary

 monica.sanna@sns.it

INVITED SPEAKERS

Sterfano Baroni, Scuola Internazionale Superiore di Studi AvanzatiChiara Cappelli, Scuola Normale SuperioreMichael A. Robb, Imperial College London    Francesco Zerbetto, Università di Bologna

Scientific Program

Friday 18 December 2015

9.15 Registration

10.15 Conference opening

Chair: Mauro Stener, 1 St Session

10.25 Stefano BaroniA multi-scale protocol for simulating the color optical properties of complex molecular species in solution

11.05 Cristiana Di ValentinCharge Carriers Separation at the Graphene/TiO2 Interface

11.20 Ana B. Muñoz-GarcíaDye-electrode interfacial features in p-type photoelectrochemical cells: a quantum chemical perspective

11.35 Giovanni Talarico           New polymerization catalysts discovered by high throughput screening techniques: a further challenge for computational methods

11.50 Emilia SiciliaOrganoiridium (III) catalysts as anticancer agents with a new mechanism of action. Some indications from DFT calculations

12.05 Francesco ZerbettoLiving cells as soft matter

12.45 Conference Lunch

Chair: Orlando Crescenzi, 2nd Session

14.30    Michael A. RobbElectron and Nuclear Dynamics Driven by a Coherent Superposition of Electronic Wavefunctions

15.10 Cristina PuzzariniQuantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules

15.25 Nicola TasinatoModeling the adsorption of glycolaldehyde over titanium dioxide by coupling quantum chemical calculations and DRIFT spectroscopy

15.40 Alberto BaiardiDVR-based approaches for the simulation of vibronic spectra of flexible systems

15.55 Maria Cristina MenzianiUnderstanding Protein–Nanoparticle Interaction by Computational Simulations

16.10 Coffee Break

Chair: Maurizio Casarin, 3rd Session

16.40 Chiara CappelliTowards a Reliable Virtual Modeling of Chiroptical Properties and Spectroscopies

17.20 Mirco ZerbettoConformational Mobility in Monolayer-Protected Nanoparticles: from Torsional Free Energy Profiles to NMR Relaxation

17.35 Claudio GrecoTheoretical investigation of the Spectroscopic properties of Europium complexes

17.50 Stefano CapraseccaExcitonic states and plasmonics: a multiscale approach

18.05 Christian Silvio PomelliThe mechanism of the aerobic oxidation of aldehydes catalyzed by N-heterocyclic carbenes

18.20 Conclusions