3 papers
quant-ph2025
Introduction to modelling radical pair quantum spin dynamics with tensor networks
Kentaro Hino, Damyan S. Frantzov, Yuki Kurashige +1
Radical pairs (also known as spin qubit pairs, electron-hole pairs) are transient reaction intermediates that are found and utilised in all areas of science. Radical pair spin dyna…
physics.chem-ph2024
Accelerated First-Principles Exploration of Structure and Reactivity in Graphene Oxide
Zakariya El-Machachi, Damyan Frantzov, A. Nijamudheen +3
Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of G…
physics.chem-ph2023
Improved CPS and CBS Extrapolation of PNO-CCSD(T) Energies: The MOBH35 and ISOL24 Data Sets
Kesha Sorathia, Damyan Frantzov, David P. Tew
Computation of heats of reaction of large molecules is now feasible using domain-based PNO-CCSD(T) theory. However, to obtain agreement within 1~kcal/mol of experiment, it is neces…