Publications

Want to learn more about TREX? On this page, you can find our archive of informative publication materials: reports, deliverables, presentations and articles from experts within the TREX community speaking about various TREX related topics. All the public materials published by TREX partners are available on the TREX Zenodo Community.

Articles

Spin-adapted selected configuration interaction in a determinant basis

Vijay Gopal Chilkuri, Thomas Applencourt, Kevin Gasperich, Pierre-François Loos, Anthony Scemama

ARXIV https://arxiv.org/abs/1812.06902
Articles

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

Werner Dobrautz, Oskar Weser, Nikolay A. Bogdanov, Ali Alavi, Giovanni Li Manni

https://doi.org/10.1021/acs.jctc.1c00589 https://doi.org/10.1021/acs.jctc.1c00589 ARXIV https://arxiv.org/abs/2106.07775
Articles

Range-separated multiconfigurational density functional theory methods

Katarzyna Pernal, Michał Hapka

https://doi.org/10.1002/wcms.1566 https://doi.org/10.1002/wcms.1566
Articles

Localization versus inhomogeneous superfluidity: Submonolayer 4He on fluorographene, hexagonal boron nitride, and graphene

Saverio Moroni, Francesco Ancilotto, Pier Luigi Silvestrelli, Luciano Reatto

https://doi.org/10.1103/PhysRevB.103.174514 https://doi.org/10.1103/PhysRevB.103.174514
Articles

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

Monika Dash, Saverio Moroni, Claudia Filippi, Anthony Scemama

https://doi.org/10.1021/acs.jctc.1c00212 https://doi.org/10.1021/acs.jctc.1c00212 ARXIV https://arxiv.org/abs/2103.01158
Articles

Probing anharmonic phonons by quantum correlators: A path integral approach

Tommaso Morresi, Lorenzo Paulatto, Rodolphe Vuilleumier, Michele Casula

https://doi.org/10.1063/5.0050450 https://doi.org/10.1063/5.0050450 ARXIV https://arxiv.org/abs/2103.04094
Articles

Ab initio machine learning in chemical compound space

Bing Huang, O. Anatole von Lilienfeld

https://doi.org/10.1021/acs.chemrev.0c01303 https://doi.org/10.1021/acs.chemrev.0c01303 ARXIV https://arxiv.org/abs/2012.07502
Articles

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

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

https://doi.org/10.1063/5.0041548 https://doi.org/10.1063/5.0041548 ARXIV https://arxiv.org/abs/2012.09722
Articles

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

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

https://doi.org/10.1021/acs.est.1c00885 https://doi.org/10.1021/acs.est.1c00885 ARXIV https://arxiv.org/abs/2101.07301
Articles

Machine learning based energy-free structure predictions of molecules (closed and open-shell), transition states, and solids

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

https://doi.org/10.1038/s41467-021-24525-7 https://doi.org/10.1038/s41467-021-24525-7 ARXIV https://arxiv.org/abs/2102.02806