Planning

Week Sun. 09 Mon. 10 Tue. 11 Wed. 12 Thu. 13 List

	Sun. 09	Mon. 10	Tue. 11	Wed. 12	Thu. 13
09:00 10:00 11:00 12:00 13:00 14:00 15:00 16:00 17:00 18:00 19:00 20:00 21:00 22:00 23:00	Registration and refreshments 15:00 - 16:00 (1h) Registration and refreshments deMon Quo Vadis 16:00 - 17:00 (1h) deMon Quo Vadis Dennis Salahub Dinner 17:00 - 23:55 (6h55) Dinner	ADFT Analytic 2nd Energy Derivatives: Improvements & Extensions 9:00 - 9:45 (45min) ADFT Analytic 2nd Energy Derivatives: Improvements & Extensions Patrizia Calaminici Monte Carlo Simulations of First Principles Water Models 9:45 - 10:15 (30min) Monte Carlo Simulations of First Principles Water Models Pallabi Kundu Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra 10:15 - 10:45 (30min) Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra Julia Attard Coffee break 10:45 - 11:15 (30min) Coffee break Towards automatic global optimization: Structure picking from BOMD trajectories 11:15 - 12:00 (45min) Towards automatic global optimization: Structure picking from BOMD trajectories Geudtner Gerald MM, QM and QM/MM Simulations of Molecular Systems in Complex Environments with deMon2k 12:00 - 12:45 (45min) MM, QM and QM/MM Simulations of Molecular Systems in Complex Environments with deMon2k Andreas Köster Lunch 12:45 - 14:00 (1h15) Lunch 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. 14:00 - 14:30 (30min) 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 Efficient Computation of Ewald Embedding Integrals in the Periodic QM/MM-CCM Approach 14:30 - 15:00 (30min) Efficient Computation of Ewald Embedding Integrals in the Periodic QM/MM-CCM Approach Samaniego-Rojas Juan Diego Theoretical-computational study based on the Kabachnik-Fields reaction: kinetics and mechanism for the formation of a α-aminophosphonate 15:00 - 15:30 (30min) Theoretical-computational study based on the Kabachnik-Fields reaction: kinetics and mechanism for the formation of a α-aminophosphonate Marlon Percastegui Coffee break 15:30 - 16:15 (45min) Coffee break Quantum Active Learning for Automatic Structural Determination of Doped Nanoparticles – A Quantum-Quantum Interface in QMLMaterial Software 16:15 - 17:00 (45min) Quantum Active Learning for Automatic Structural Determination of Doped Nanoparticles – A Quantum-Quantum Interface in QMLMaterial Software Lourenço Maicon Round Table 1 : Machine Learning and Quantum Machine Learning 17:00 - 18:00 (1h) Round Table 1 : Machine Learning and Quantum Machine Learning Dennis Salahub	Exploring Positron Bonding in Neutral Systems: the positron LiH Dimer 9:00 - 9:45 (45min) Exploring Positron Bonding in Neutral Systems: the positron LiH Dimer Reyes Andres Multicomponent RT-DFT in deMon2k 9:45 - 10:15 (30min) Multicomponent RT-DFT in deMon2k Felix Moncada Coffee break 10:15 - 10:45 (30min) Coffee break Status of implementation for multicomponent propagator methods in deMon2k 10:45 - 11:30 (45min) Status of implementation for multicomponent propagator methods in deMon2k Roberto Flores Moreno Excursion to Vaxholm 11:30 - 16:00 (4h30) Excursion to Vaxholm Excursion to Vaxholm	Ehrenfest Molecular Dynamics in deMon2k – QM and QM/MM formulations 9:00 - 9:45 (45min) Ehrenfest Molecular Dynamics in deMon2k – QM and QM/MM formulations Aurélien de la Lande Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations 9:45 - 10:15 (30min) Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations Thomas Boukéké-Lesplulier Coffee break 10:15 - 10:45 (30min) Coffee break Reproducibility and numerical behavior of density functionals 10:45 - 11:30 (45min) Reproducibility and numerical behavior of density functionals Susi Lehtola GEN-Xn: A new automatically generated even-tempered auxiliary function set. 11:30 - 12:00 (30min) GEN-Xn: A new automatically generated even-tempered auxiliary function set. Diaz-Tinoco Manuel Lunch 12:30 - 14:00 (1h30) Lunch VeloxChem: Science and education-enabling platform for quantum molecular modeling 14:00 - 14:45 (45min) VeloxChem: Science and education-enabling platform for quantum molecular modeling Patrick Norman DFT for Molecular Size Consistency and Fractional charge and Quantum Entanglement of Molecules 14:45 - 15:15 (30min) DFT for Molecular Size Consistency and Fractional charge and Quantum Entanglement of Molecules Jing Kong Structure Determination by Simultaneous Fitting to Multiple Experimental Data Sets 15:15 - 16:00 (45min) Structure Determination by Simultaneous Fitting to Multiple Experimental Data Sets Lars Pettersson Coffee break 16:00 - 16:30 (30min) Coffee break Charge Transfer Energy with The Dipole Moment 16:30 - 17:00 (30min) Charge Transfer Energy with The Dipole Moment Javier Carmona-Espíndola Round Table 2: Muticomponent and Propagators 17:00 - 18:00 (1h) Round Table 2: Muticomponent and Propagators Aurélien de la Lande	Dissipative friction dynamics 9:00 - 9:45 (45min) Dissipative friction dynamics Mathias Rapacioli Updates RT – TD – DFTB in deMonNano and benchmarks in RT-TD-DFT in deMon2k. 9:45 - 10:15 (30min) Updates RT – TD – DFTB in deMonNano and benchmarks in RT-TD-DFT in deMon2k. Yusef Buey Maysa GPU implementation for deMon2k's RT-TDDFT module and exchange correlation 10:15 - 10:45 (30min) GPU implementation for deMon2k's RT-TDDFT module and exchange correlation Karim Hasnaoui Coffee break 10:45 - 11:15 (30min) Coffee break Simulation of Complex Gas-Solid Heterogeneous Reactions: Syngas Conversion 11:15 - 11:45 (30min) Simulation of Complex Gas-Solid Heterogeneous Reactions: Syngas Conversion Liu Xingchen Generalizing DFT for strong correlation 11:45 - 12:30 (45min) Generalizing DFT for strong correlation Delcey Mickael Lunch 12:30 - 14:00 (1h30) Lunch Round Table 3 : How does Nature solve the Schrödinger equation ? How can quantum chemistry be so stupid ?? 14:00 - 15:00 (1h) Round Table 3 : How does Nature solve the Schrödinger equation ? How can quantum chemistry be so stupid ?? Lars Pettersson New Implementation of the exchange-correlation Kernel in deMon2k 15:00 - 15:30 (30min) New Implementation of the exchange-correlation Kernel in deMon2k Hernandez Segura Luis Ignacio Chemical Reactivity of Hausmannite (Mn3O4) Surfaces: Water Adsorption and As(III)/As(V) Oxidation Mechanism 15:30 - 16:00 (30min) Chemical Reactivity of Hausmannite (Mn3O4) Surfaces: Water Adsorption and As(III)/As(V) Oxidation Mechanism Helio Duarte Break 16:00 - 16:30 (30min) Break Catalytic Performance of Ni-Ceria Nanoparticles in Water-Splitting: A Combined Machine Learning and DFT Approach 16:30 - 17:00 (30min) Catalytic Performance of Ni-Ceria Nanoparticles in Water-Splitting: A Combined Machine Learning and DFT Approach Barrios Herrera Lizandra Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following 17:00 - 17:30 (30min) Constrained Structure Minimizations on Hyperspheres for Minimum Energy Path Following Alberto Sanchez Jorge Methodological Developments 17:30 - 18:30 (1h) Methodological Developments Dennis Salahub -Wrap-up session

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