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Friday, June 27, 2025

g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)

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Thomas Froitzheim, Marcel Müller, Andreas Hansen, and Stefan Grimme (2025) Highlighted by Jan Jensen This highlight is coming to you live fr...
Friday, May 30, 2025

Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions

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Javier E. Alfonso-Ramos, Rebecca M. Neeser, Thijs Stuyver (2024) Highlighted by Jan Jensen If you have very little data, the single most use...
Wednesday, April 30, 2025

Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules

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Nofit Segal, Aviv Netanyahu, Kevin P. Greenman, Pulkit Agrawal, Rafael Gómez-Bombarelli (2025) Highlighted by Jan Jensen Pat Walters recentl...
Monday, March 31, 2025

Designing Target-specific Data Sets for Regioselectivity Predictions on Complex Substrates

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Jules  Schleinitz,  Alba  Carretero-Cerdán, Anjali  Gurajapu, Yonatan  Harnik, Gina  Lee, Amitesh  Pandey, Anat  Milo, and Sarah Reisman (20...
Friday, February 28, 2025

GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters

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Bernardo de Souza (2025) Highlighted by Jan Jensen If you want to predict accurate reaction energies and barrier heights of typical organic ...
Wednesday, January 29, 2025

Applying statistical modeling strategies to sparse datasets in synthetic chemistry

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Brittany C. Haas, Dipannita Kalyani, Matthew S. Sigman (2025) Highlighted by Jan Jensen A few weeks ago I listened to an online talk by Matt...
Sunday, December 29, 2024

dxtb —An efficient and fully differentiable framework for extended tight-binding

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Marvin Friede, Christian Hölzer, Sebastian Ehlert, and Stefan Grimme (2024) Highlighted by Jan Jensen When I first saw this paper on SoMe I ...