Program
31 August 2014
16:30- 17:15 registration @ SNS
Evening session @ SNS (Chair Vincenzo Barone)
17:15 - 17:30
Welcome
17:30 - 18:30
Michele Parrinello:
A Variational Approach to Enhanced Sampling and Free Energy Calculations
18:30 - 19:30
Modesto Orozco
Exploring macromolecules in unusual solvents
19:30
Cocktail
1 September 2014
Morning session @ Università di Pisa (Chair Benedetta Mennucci)
9:00 - 9:30
Eric Cancés
Fast algorithms for implicit solvation models
9:30 - 10:00
Marco Caricato
Coupled cluster calculations of excited state properties in solution
10:00 - 10:30
Johannes Neugebauer
Wavefunction-in-DFT-Embedding for Ground and Excited States
10:30 - 11:00
Carlo Adamo
Modeling environment effects on excited states beyond PCM
11:00 - 11:30
Coffee Break
11:30 - 12:00
Carles Curutchet
Modeling solvent effects on singlet-singlet and triplet-triplet electronic energy transfer
12:00 - 12:30
Manuel A. Aguilar
Accelerating QM/MM methods by using the mean field approximation: The ASEP/MD
method
12:30 - 13:00
Xavier ASSFELD
Combining hybrid Quantum Mechanics / Molecular Mechanics methods with Polarizable
Continuum methods
13:00 - 14:30
Lunch @ CNR
Round Table @ CNR (Chair Antonio Rizzo)
14:30 - 16:30
Kenneth Ruud, Denis Jacquemin, Nadia Rega, Maria Joao Ramos
Status and perspectives of Focused Methods in Molecular sciences
16:30 - 17:00
Coffee Break
Former Student Session @ CNR (Chair Julien Bloino)
17:00 - 17:20
Oliviero Andreussi
Multiscale Modelling of Fluorescent Emitters coupled with Graphene Nanodisks
17:20 - 17:40
Ciro A. Guido
Charge Transfer-like excitations in solution: a critical assessment of TDDFT/Continuum
Models
17:40 - 18:00
Filippo Lipparini
Variational formulations for polarizable models
18:00 - 18:20
Franco Egidi
Solvation and vibrational effects on electric response properties of molecular systems: from
vibrational polarizabilities to Raman intensities
18:20 – 18.40 Roberto di Remigio
A modular implementation of the Polarizable Continuum Model for Solvation
18.40
Closing