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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...
Saturday, February 28, 2026

Classical solution of the FeMo-cofactor model to chemical accuracy and its implications

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Huanchen Zhai, Chenghan Li, Xing Zhang, Zhendong Li, Seunghoon Lee, and Garnet Kin-Lic Chan (2026) Highlighted by Jan Jensen The FeMo cofact...
Wednesday, January 28, 2026

Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks

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Yu Harabuchi, Ruben Staub, Min Gao, Nobuya Tsuji, Benjamin List, Alexandre  Varnek, and Satoshi Maeda (2026) Highlighted by Jan Jensen The a...
Wednesday, December 31, 2025

One step retrosynthesis of drugs from commercially available chemical building blocks and conceivable coupling reactions

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Babak Mahjour, Felix Katzenburg, Emil Lammi, and Tim Cernak (2025) Highlighted by Jan Jensen What are important reactions that we currently ...
Thursday, November 27, 2025

From Random Determinants to the Ground State

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Hao Zhang and Matthew Otten (2025) Highlighted by Jan Jensen The paper introduces a method they call TrimCI that very efficiently finds a re...
Friday, October 31, 2025

Electron flow matching for generative reaction mechanism prediction

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Joonyoung F. Joung, Mun Hong Fong, Nicholas Casetti, Jordan P. Liles,  Ne S. Dassanayake & Connor W. Coley (2025) Highlighted by Jan Jen...
Thursday, September 25, 2025

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

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