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Benchmark

Methods and Software

Choosing the right molecular machine learning potential

This article offers a lifeline for those lost in the sea of molecular machine learning potentials.

(more…)

By Mario Barbatti, 4 years ago
Atmospheric photochemistry Quantum chemistry

The Halons-9 Molecular Set

A new molecular set composed of small haloorganic compounds shows that popular computational methods may have errors of about 0.8 eV.

By Mario Barbatti, 9 yearsNovember 11, 2016 ago
Photobiology

Benchmark of Dynamics Simulations: Adenine

Benchmark of excited-state nonadiabatic dynamics simulations for adenine shows the limits of quantum chemical methods.  (more…)

By Mario Barbatti, 11 yearsMarch 14, 2014 ago

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The views or opinions expressed in this blog are solely those of the author. They do not necessarily represent those of the institutions to which he is or was affiliated.


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