Planning
| Time |
Event |
(+)
|
|
15:00 - 16:00
|
Registration and refreshments |
|
|
16:00 - 17:00
|
deMon Quo Vadis - Dennis Salahub |
|
|
17:00 - 23:55
|
Dinner |
|
| 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 |
|
| 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 |
|
| 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 |
|
| 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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