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Targeting Real chemical accuracy at the EXascale

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Publications

Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation

Author(s): Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld
Published in: The Journal of Chemical Physics, Issue 154/13, 2021, Page(s) 134113, ISSN 0021-9606
DOI: 10.1063/5.0041548

Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene

Author(s): Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama
Published in: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
DOI: 10.1021/acs.jctc.1c00212