Hotel Universal, Livorno (ITALY)

August 23-25 2017

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The program is still preliminary and subject to changes.
All the workshop dinners start at 19:30

Day 1 Wednesday August 23, 2017
9:00 Welcome and Introduction to the Workshop
9:10 T. Daniel Crawford The Molecular Sciences Software Institute
9:40 Giovanni Scalmani Twenty Years of Coding the Polarizable Continuum Model
10:20 Ciro Achille Guido Excited State Gradients for a State-Specific Continuum Solvation Approach: a Lagrangian TDDFT Formulation and Implementation of VEM
10:40 Coffee Break
11:10 Benjamin Stamm Recent Progress in the Domain Decomposition Paradigm for Implicit Solvation Models
11:50 Jaydeep Bardhan Improving the accuracy of continuum solvent models using the solvation-layer interface condition (SLIC)
12:10 Giuseppe Fisicaro Soft-sphere continuum solvation in electronic structure calculations
12:30 Monica Bugeanu Molecular cavity generation for quadrangular patches
12:50 Lunch Break
14:00 Discussion Session
15:00 Coffee Break
15:30 Hands-on Session
19:30 Dinner
Day 2 Thursday August 24, 2017
9:00 Harald Oberhofer Implicit Solvation Models in the FHI-AIMS Numeric Atomic Orbital Code
9:40 Markus Sinstein Implicit solvation functionality in FHI-aims: Kirkwood multipole expansion model
10:00 James C. Womack Density functional theory in solution: Implementing an implicit solvent model for CASTEP and ONETEP
10:20 Lyudmila V. Slipchenko Beyond polarizable embedding: Why, when, and how?
11:00 Coffee Break
11:30 Maximilian Menger Excited state gradients in polarizable QM/MM models: an induced dipole formulation
11:50 Alireza Marefat Khah Molecular gradients of polarizable Embedded RI-CC2
12:10 Daniele Loco A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
12:30 Lunch Break
14:00 Discussion Session
15:00 Coffee Break
15:30 Hands-on Session
19:30 Conference Dinner
Day 3 Friday August 25, 2017
9:00 Stefano Corni Real-time description of optical properties of molecules close to plasmonic nanoparticles
9:40 Jonas Feldt Perturbative Metropolis Monte Carlo Simulations - a Hybrid QM/MM Approach
10:00 Henrique Musseli Cezar Configurational Bias Monte Carlo of molecules in solvent and comparison with Molecular Dynamics
10:20 Sebastian Höfener Development of frozen-density embedding to compute molecular response properties using Lagrangian techniques
11:00 Coffee Break
11:30 Tommaso Giovannini Implementation of Analytical Third Derivatives for a Fully Polarizable QM/classical Hamiltonian
11:50 Joachim O. Lindner Accelerated Dynamics Simulations of Supramolecular Ruthenium-Based Water Oxidation Catalysis
12:10 Lunch
Free Time
19:30 Dinner

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Posted by Roberto Di Remigio
July 6, 2017
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