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Sunday, June 9, 2024
| Time | Event | (+) |
| 15:00 - 16:00 | Registration and refreshments | |
| 16:00 - 17:00 | deMon Quo Vadis - Dennis Salahub | |
| 17:00 - 23:55 | Dinner |
Monday, June 10, 2024
| Time | Event | (+) |
| 09:00 - 09:45 | ADFT Analytic 2nd Energy Derivatives: Improvements & Extensions - Patrizia Calaminici | |
| 09:45 - 10:15 | Monte Carlo Simulations of First Principles Water Models - Pallabi Kundu | |
| 10:15 - 10:45 | Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra - Julia Attard | |
| 10:45 - 11:15 | Coffee break | |
| 11:15 - 12:00 | Towards automatic global optimization: Structure picking from BOMD trajectories - Geudtner Gerald | |
| 12:00 - 12:45 | MM, QM and QM/MM Simulations of Molecular Systems in Complex Environments with deMon2k - Andreas Köster | |
| 12:45 - 14:00 | Lunch | |
| 14:00 - 14:30 | Using Superatomic Metal-Chalcogenide clusters and Charge Transfer ligands for nano p- n- junctions with tunable band gaps and band alignment, light harvesting and CO2 conversion. - Shiv Khanna | |
| 14:30 - 15:00 | Efficient Computation of Ewald Embedding Integrals in the Periodic QM/MM-CCM Approach - Samaniego-Rojas Juan Diego | |
| 15:00 - 15:30 | Theoretical-computational study based on the Kabachnik-Fields reaction: kinetics and mechanism for the formation of a α-aminophosphonate - Marlon Percastegui | |
| 15:30 - 16:15 | Coffee break | |
| 16:15 - 17:00 | Quantum Active Learning for Automatic Structural Determination of Doped Nanoparticles – A Quantum-Quantum Interface in QMLMaterial Software - Lourenço Maicon | |
| 17:00 - 18:00 | Round Table 1 : Machine Learning and Quantum Machine Learning - Dennis Salahub |
Tuesday, June 11, 2024
| Time | Event | (+) |
| 09:00 - 09:45 | Exploring Positron Bonding in Neutral Systems: the positron LiH Dimer - Reyes Andres | |
| 09:45 - 10:15 | Multicomponent RT-DFT in deMon2k - Felix Moncada | |
| 10:15 - 10:45 | Coffee break | |
| 10:45 - 11:30 | Status of implementation for multicomponent propagator methods in deMon2k - Roberto Flores Moreno | |
| 11:30 - 16:00 | Excursion to Vaxholm - Excursion to Vaxholm |
Wednesday, June 12, 2024
| Time | Event | (+) |
| 09:00 - 09:45 | Ehrenfest Molecular Dynamics in deMon2k – QM and QM/MM formulations - Aurélien de la Lande | |
| 09:45 - 10:15 | Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations - Thomas Boukéké-Lesplulier | |
| 10:15 - 10:45 | Coffee break | |
| 10:45 - 11:30 | Reproducibility and numerical behavior of density functionals - Susi Lehtola | |
| 11:30 - 12:00 | GEN-Xn: A new automatically generated even-tempered auxiliary function set. - Diaz-Tinoco Manuel | |
| 12:30 - 14:00 | Lunch | |
| 14:00 - 14:45 | VeloxChem: Science and education-enabling platform for quantum molecular modeling - Patrick Norman | |
| 14:45 - 15:15 | DFT for Molecular Size Consistency and Fractional charge and Quantum Entanglement of Molecules - Jing Kong | |
| 15:15 - 16:00 | Structure Determination by Simultaneous Fitting to Multiple Experimental Data Sets - Lars Pettersson | |
| 16:00 - 16:30 | Coffee break | |
| 16:30 - 17:00 | Charge Transfer Energy with The Dipole Moment - Javier Carmona-Espíndola | |
| 17:00 - 18:00 | Round Table 2: Muticomponent and Propagators - Aurélien de la Lande |
Thursday, June 13, 2024
| Time | Event | (+) |
| 09:00 - 09:45 | Dissipative friction dynamics - Mathias Rapacioli | |
| 09:45 - 10:15 | Updates RT – TD – DFTB in deMonNano and benchmarks in RT-TD-DFT in deMon2k. - Yusef Buey Maysa | |
| 10:15 - 10:45 | GPU implementation for deMon2k's RT-TDDFT module and exchange correlation - Karim Hasnaoui | |
| 10:45 - 11:15 | Coffee break | |
| 11:15 - 11:45 | Simulation of Complex Gas-Solid Heterogeneous Reactions: Syngas Conversion - Liu Xingchen | |
| 11:45 - 12:30 | Generalizing DFT for strong correlation - Delcey Mickael | |
| 12:30 - 14:00 | Lunch | |
| 14:00 - 15:00 | Round Table 3 : How does Nature solve the Schrödinger equation ? How can quantum chemistry be so stupid ?? - Lars Pettersson | |
| 15:00 - 15:30 | New Implementation of the exchange-correlation Kernel in deMon2k - Hernandez Segura Luis Ignacio | |
| 15:30 - 16:00 | Chemical Reactivity of Hausmannite (Mn3O4) Surfaces: Water Adsorption and As(III)/As(V) Oxidation Mechanism - Helio Duarte | |
| 16:00 - 16:30 | Break | |
| 16:30 - 17:00 | Catalytic Performance of Ni-Ceria Nanoparticles in Water-Splitting: A Combined Machine Learning and DFT Approach - Barrios Herrera Lizandra | |
| 17:00 - 17:30 | Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following - Alberto Sanchez Jorge | |
| 17:30 - 18:30 | Methodological Developments - Dennis Salahub -Wrap-up session |
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