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Nonadiabatic dynamics

Methods and Software

Legion: A New Platform for Gaussian Wavepacket Dynamics

A new software for multiple spawning in the Newton-X framework.

(more…)

By Mario Barbatti, 3 months ago
Machine learning Methods and Software

ULaMDyn: Excited-State Dynamics Analysis with Machine Learning

New Software Unveils Hidden Patterns in Nonadiabatic Dynamics.

(more…)

By Mario Barbatti, 4 months ago
Organic photodevices

On the Ultrafast Dynamics of DPP Dimers

Hydrogen migration quickly kills DPP dimer’s excited states.

(more…)

By Mario Barbatti, 5 months ago
Machine learning Methods and Software

Boosting Molecular Dynamics with Socket-Based Communication

MD simulations can be 10x faster by replacing files with socket communication.

(more…)
By Mario Barbatti, 6 monthsNovember 21, 2024 ago

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