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‹ Monday, June 10, 2024 ›

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18:00

›9:00 (45min)

ADFT Analytic 2nd Energy Derivatives: Improvements & Extensions
Patrizia Calaminici

›9:45 (30min)

Monte Carlo Simulations of First Principles Water Models
Pallabi Kundu

›10:15 (30min)

Influence of the phytyl chain of chlorophyll a anionic on UV-vis spectra
Julia Attard

›10:45 (30min)

Coffee break

›11:15 (45min)

Towards automatic global optimization: Structure picking from BOMD trajectories
Geudtner Gerald

›12:00 (45min)

MM, QM and QM/MM Simulations of Molecular Systems in Complex Environments with deMon2k
Andreas Köster

›12:45 (1h15)

Lunch

›14:00 (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 (30min)

Efficient Computation of Ewald Embedding Integrals in the Periodic QM/MM-CCM Approach
Samaniego-Rojas Juan Diego

›15:00 (30min)

Theoretical-computational study based on the Kabachnik-Fields reaction: kinetics and mechanism for the formation of a α-aminophosphonate
Marlon Percastegui

›15:30 (45min)

Coffee break

›16:15 (45min)

Quantum Active Learning for Automatic Structural Determination of Doped Nanoparticles – A Quantum-Quantum Interface in QMLMaterial Software
Lourenço Maicon

›17:00 (1h)

Round Table 1 : Machine Learning and Quantum Machine Learning
Dennis Salahub

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