09:00
10:00
11:00
12:00
13:00
14:00
15:00
16:00
17:00
18:00
›9:00 (45min)
9:00 - 9:45 (45min)
Ehrenfest Molecular Dynamics in deMon2k – QM and QM/MM formulations
Aurélien de la Lande
›9:45 (30min)
Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations
Thomas Boukéké-Lesplulier
Thomas Boukéké-Lesplulier
9:45 - 10:15 (30min)
Exploring the mechanisms of damage of biomolecules under ionising irradiation with numeric simulations
Thomas Boukéké-Lesplulier
›10:15 (30min)
10:15 - 10:45 (30min)
Coffee break
›10:45 (45min)
10:45 - 11:30 (45min)
Reproducibility and numerical behavior of density functionals
Susi Lehtola
›11:30 (30min)
11:30 - 12:00 (30min)
GEN-Xn: A new automatically generated even-tempered auxiliary function set.
Diaz-Tinoco Manuel
›12:30 (1h30)
12:30 - 14:00 (1h30)
Lunch
›14:00 (45min)
14:00 - 14:45 (45min)
VeloxChem: Science and education-enabling platform for quantum molecular modeling
Patrick Norman
›14:45 (30min)
14:45 - 15:15 (30min)
DFT for Molecular Size Consistency and Fractional charge and Quantum Entanglement of Molecules
Jing Kong
›15:15 (45min)
15:15 - 16:00 (45min)
Structure Determination by Simultaneous Fitting to Multiple Experimental Data Sets
Lars Pettersson
›16:00 (30min)
16:00 - 16:30 (30min)
Coffee break
›16:30 (30min)
16:30 - 17:00 (30min)
Charge Transfer Energy with The Dipole Moment
Javier Carmona-Espíndola
›17:00 (1h)
17:00 - 18:00 (1h)
Round Table 2: Muticomponent and Propagators
Aurélien de la Lande
