Planning

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‹ Wednesday, June 12, 2024 ›

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18:00

›9:00 (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

›10:15 (30min)

Coffee break

›10:45 (45min)

Reproducibility and numerical behavior of density functionals
Susi Lehtola

›11:30 (30min)

GEN-Xn: A new automatically generated even-tempered auxiliary function set.
Diaz-Tinoco Manuel

›12:30 (1h30)

Lunch

›14:00 (45min)

VeloxChem: Science and education-enabling platform for quantum molecular modeling
Patrick Norman

›14:45 (30min)

DFT for Molecular Size Consistency and Fractional charge and Quantum Entanglement of Molecules
Jing Kong

›15:15 (45min)

Structure Determination by Simultaneous Fitting to Multiple Experimental Data Sets
Lars Pettersson

›16:00 (30min)

Coffee break

›16:30 (30min)

Charge Transfer Energy with The Dipole Moment
Javier Carmona-Espíndola

›17:00 (1h)

Round Table 2: Muticomponent and Propagators
Aurélien de la Lande

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