Computational Chemistry & Materials Modeling Webinars

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2024 Webinars

Modeling OLEDs: From Molecule to Device in Data-driven R&D Acceleration
SCM Developer Bart Klumpers talked at the OLEDs world summit about modeling OLEDs from molecules to devices. Introducing SCM's Bumblebee, a powereful 3D-kMC (kinetic Monte Carlo) simulation tool for OLED stacks.
Leverage Battery Research with the Amsterdam Modeling Suite
In this webinar, we’ll explore how the Amsterdam Modeling Suite (AMS) can be used to simulate and optimize battery materials.
AIMNet2 – A Robust Neural Network Potential
Roman Zubatiuk from the group of Olexandr Isayev introduces 𝗔𝗜𝗠𝗡𝗲𝘁𝟮, an innovative neural network potential that combines the power of machine learning with physics-based long-range electrostatic and dispersion terms
Recent Advances in Modeling Surface-Enhanced Raman Scattering | Lasse Jensen
In Surface-enhanced Raman scattering (SERS), the Raman signal of a molecule adsorbed on a metal surface is enhanced by many orders of magnitude. SERS is a valuable tool for identifying molecular species and provides detailed insight into the orientation of molecules at metallic interfaces.
A practical guide to GW-BSE and Sigma-functionals in AMS | Arno Förster
Accurate optical excitations and accurate total energies via GW-BSE and Sigma functionals.
Unraveling organic reactions with the Amsterdam Modeling Suite | Trevor A. Hamlin
In this talk, we showcase how the Amsterdam Modeling Suite (AMS) can be used to unravel the mechanism and driving forces behind organic reactions

2023 Webinars

NMR shielding, J-coupling and EFG analysis with NBOs available | Jochen Autschbach
Multiscale optimisation of OLED materials and devices with AMS and Bumblebee
Time Dependent Density Functional Theory + Tight Binding gradients | C.M. Aikens & S. Havenridge
Excitation energy calculations with (nearly) exact Kohn-Sham potentials | Evert Jan Baerends
Discovering the uniqueness of hydrogen bonding with the EDA | Célia Fonseca Guerra
The AMS2023 Release: New Features | Matti Hellström.

AMS2022 Webinars

Check out the 2022 webinar series with these excellent presentations:

Adri van Duin – ReaxFF concepts, applications and future directions
Tomáš Trnka – Molecular Dynamics: Tips, Tricks, and the Properties of Matter (slides)
Matti Hellstrom – Parametrize ReaxFF and DFTB with ParAMS (slides)
Nestor Aguirre – Automatic reaction pathways with AMS-EON
Hannes Jónsson – Saddle Point Searches
Chiara Cappelli & Franco Egidi – Advanced embedding models
Arno Förster –  Scalable GW and BSE methods in ADF for Ionization Potentials, Electron Affinities, correlation
Harry Ramanantoanina – Ligand Field DFT: a practical tool for coordination chemistry (lanthanide luminescence, XAS)
Thomas Gasevic – r2SCAN-3c(STO): Efficient, robust & reliable composite DFT method in ADF
Mauro Stener – PolTDDFT: fast & accurate excitation and CD spectra of large systems: molecular to plasmonic regime