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Theoretical and Computational Chemistry

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Theoretical and Computational Chemistry

Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes

Giovanni Li Manni, Werner Dobrautz, Nikolay A. Bogdanov, Kai Guther, Ali Alavi

Version 1 posted 29 October 2020

386

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Theoretical and Computational Chemistry

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

Giovanni Li Manni, Oskar Weser, Niklas Liebermann, Daniel Kats, Ali Alavi

Version 1 posted 17 January 2022

376

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