24 May 2021
Articles

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

Chemical Theory Comput. 17, 3426–3434 (2021) https://doi.org/10.1021/acs.jctc.1c00212

Authors: Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama

14 Jun 2021
Articles

Probing anharmonic phonons by quantum correlators: A path integral approach

Journal of Chemical Physics 154, 224108 (2021) https://doi.org/10.1063/5.0050450
Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier, Michele Casula
14 Dec 2020
Articles

Ab initio machine learning in chemical compound space

Chemical Physics (2020) https://doi.org/10.1021/acs.chemrev.0c01303

Authors: Bing Huang, O. Anatole von Lilienfeld

17 Dec 2020
Articles

Machine Learning of Free Energies in Chemical Compound Space Using Ensemble Representations: Reaching Experimental Uncertainty for Solvation

DOI:           AIP The Journal Of Chemical Physics (March 2021) https://doi.org/10.1063/5.0041548

 

Authors: Jan Weinreich, Nicholas J. Browning, O. Anatole von Lilienfeld

18 Jan 2021
Articles

Elucidating atmospheric brown carbon -- Supplanting chemical intuition with exhaustive enumeration and machine learning

Enviromental Science & Technology 55, 8447–8457 (2021) https://doi.org/10.1021/acs.est.1c00885 

Authors: Enrico Tapavicza, Guido Falk von Rudorff, David O. De Haan, Mario Contin, Christian George, Matthieu Riva, O. Anatole von Lilienfeld

04 Feb 2021
Articles

Energy-free machine learning predictions of ab initio structures

Chemical Physics (2021) https://arxiv.org/abs/2102.02806

Authors: Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld

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