22nd deMon Developers Workshop

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