Pages

▼
Thursday, September 25, 2025

Fundamental Study of Density Functional Theory Applied to Triplet State Reactivity: Introduction of the TRIP50 Dataset

›
William B. Hughes, Mihai V. Popescu, Robert S. Paton (2025) Highlighted by Jan Jensen While this paper presents an interesting and useful be...
Friday, August 29, 2025

UMA: A Family of Universal Models for Atoms

›
Brandon M. Wood, Misko Dzamba1, Xiang Fu, Meng Gao, Muhammed Shuaibi, Luis Barroso-Luque, Kareem Abdelmaqsoud, Vahe Gharakhanyan, John R. Ki...
Thursday, July 31, 2025

Computing solvation free energies of small molecules with first principles accuracy

›
 J. Harry Moore, Daniel  J. Cole, and Gábor Csányi (2025) Highlighted by Jan Jensen Local CCSD(T) has made it possible to reach near chemic...
Friday, June 27, 2025

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

›
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

›
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

›
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

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