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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