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Sunday, September 27, 2026

Modeling Reaction Feasibility to Identify New Opportunities for Sigmatropic Rearrangements

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Jordan P. Liles, Nicholas Casetti, Thijs Stuyver, Connor W. Coley (2026) Highlighted by Jan Jensen One thing I tend to go on and on about th...
Sunday, August 30, 2026

Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry

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Stefan P. Schmid, Henrik Seng, Thibault Kläy, and Kjell Jorner (2026) Highlighted by Jan Jensen Here's another example  of a tool that h...
Friday, July 31, 2026

From SMILES Codes for Reactants and Products to Transition States With VeloxChem

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Bastiaan van Hoorn, Patrick Norman and Mårten S. G. Ahlquist (2026) Highlighted by Jan Jensen Imagine if you could just draw a reaction in, ...
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Saturday, June 27, 2026

Developing Pharmaceutically Relevant Pd-Catalyzed C−N Coupling Reactivity Models Leveraging High-Throughput Experimentation

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Seung Kyun Ha, Dipannita Kalyani, Michael S. West, Jessica Xu, Yu-hong Lam, Thomas Struble, Spencer Dreher, Shane W. Krska, Stephen L. Buchw...
Sunday, May 31, 2026

Harnessing AtomisticSkills for Agentic Atomistic Research

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Bowen Deng, Bohan Li, Matthew Cox, Hoje Chun, Juno Nam, Artur Lyssenko, Sathya Edamadaka, Jurgis Ruza, Xiaochen Du, Nofit Segal, Jesus Diaz ...
Thursday, April 30, 2026

Density Functional Theory Surrogate Enables Fast and Broad Computational Evaluation of Homogeneous Transition Metal Catalytic Energy Landscapes

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Kevin P. Quirion, Wang-Yeuk Kong, Britton Stanley, Jyothish Joy, and Daniel H. Ess (2026) Highlighted by Jan Jensen It has been about 10 mon...
Wednesday, March 25, 2026

Stochastic tensor contraction for quantum chemistry

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Jiace Suna and Garnet Kin-Lic Chan (2026) Highlighted by Jan Jensen What this paper lacks in terms of punchy title, it makes up for in conte...