Speakers and participants
Assoc. Prof. Rocco Martinazzo
University of Milan
Title: TBA
Dr. Oliver T. Unke
Berlin Institute of Technology
Title: TBA
Dr. Carla Verdi
University of Vienna
Title: Thermodynamic properties by on-the-fly machine-learned potentials within and beyond DFT.
Asst. Prof. Alessandro Lunghi
Trinity College Dublin
Title: Spin-Phonon Relaxation: theory, ab initio simulations and machine-learning modelling.
| Participant | Talk title |
|---|---|
| Assoc. Prof. Reinhard Maurer | - |
| Prof. Alexandre Tkatchenko | - |
| Dr. Sarbani Patra | - |
| Dr. Oscar Douglas-Gallardo | Time-Dependent DFTB and Electronic Friction Theory to simulate light driven dynamics at plasmonic metal surfaces/nanostructures |
| Dr. Svenja Janke | Constructing a Diabatic Hamiltonian for Surface Hopping Calculations at the Example of CO on Au(111) |
| Dr. Julia Westermayr | Development of machine learning to describe excited states of functional organic molecules for high-throughput screening |
| Dr. Benedikt Klein | DFT calculation of adsorption energies and heights at the metal/organic interface |
| Wojciech Stark | Generating machine learning models of nonadiabatic response for hydrogen dissociation dynamics at metal surfaces |
| Samuel Hall | Revealing a self-interaction error from spurious charge transfer artefacts in core-level constrained x-ray spectroscopy of metal-organic interfaces |
| Dylan Morgan | Visualisation of aromaticity and antiaromaticity in macrocycles |
| Shayantan Chaudhuri | Towards Single Metal Atom Electrocatalysis on Diamond |
| Joseph Gilkes | Stacking the odds: Distribution-biased generative deep learning for targeted design of organic electronics |
| Billal Sohail | Understanding Long-range dispersion interactions in the presence of strong charge transfer at hybrid metal-organic interfaces |
| James Gardner | NQCDynamics.jl: A framework for performing nonadiabatic molecular dynamics with the Julia language |
| Connor Box | Ab initio electronic friction to model energy dissipation on metallic surfaces |
| Dr. Mario Galante | Anisotropic polarization response and conformational search in polymers |
| Dr. Pavlo Goriichuk | Understanding of van der Waals forces in thin films of two-dimensional materials |
| Dr. Igor Poltavskyi | Towards ML models for complex systems of hundreds and thousands of atoms |
| Szabolcs Goger | Some practical and fundamental aspects of polarizability |
| Dr. Ornella Vaccarelli | Optimized quantum drude oscillators for atomic and molecular response proporties |
| Matej Ditte | Electronic systems embedded in charged quantum harmonic oscillators |
| Mirela Puleva | Comprehensive analysis of machine-learning kernels for predicting molecular properties |
| Alessio Fallani | Towards the inverse design of molecules with targeted quantum-mechanical properties |
| Adil Kabylda | Towards accurate ML models for large and flexible molecules |
| Kyunghoon Han | Neural-network aided peak-detection algorithms |
| Dr. Leonardo Medrano Sandonas | Accurate many-body repulsive potentials for DFTB from deep tensor neural networks |
| Dr. Matteo Gori | Second quantization strategies for MBD energy coarse-graining |
School of Physics, CRANN Institute and AMBER, Trinity College, Dublin 2, Ireland
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