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