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

Thermal dependence of the hydrated proton and optimal proton transfer in the protonated water hexamer

Félix Mouhat, Matteo Peria, Tommaso Morresi, Rodolphe Vuilleumier, Antonino Marco Saitta, Michele Casula

https://doi.org/10.1038/s41467-023-42366-4 https://doi.org/10.1038/s41467-023-42366-4 ARXIV https://arxiv.org/abs/2301.01825
Articles

xTC: An efficient treatment of three-body interactions in transcorrelated methods

Evelin Martine Christlmaie, Thomas Schraivogel, Pablo López Ríos, Ali Alavi, Daniel Kats

https://doi.org/10.1063/5.0154445 https://doi.org/10.1063/5.0154445 ARXIV https://arxiv.org/abs/2304.07006
Articles

Transcorrelated coupled cluster methods. II. Molecular systems

Thomas Schraivogel, Evelin Martine Christlmaier, Pablo López Río, Ali Alavi , Daniel Kats

https://doi.org/10.1063/5.0151412 https://doi.org/10.1063/5.0151412 Archive https://arxiv.org/abs/2303.12903
Articles

Optimizing Jastrow factors for the transcorrelated method

J. Philip Haupt, Seyed Mohammadreza Hosseini , Pablo López Ríos, Werner Dobrautz, Aron Cohen, Ali Alavi

https://doi.org/10.1063/5.0147877 https://doi.org/10.1063/5.0147877 Archive https://arxiv.org/abs/2302.13683
Articles

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Giovanni Li Manni, Ignacio Fernández Galván , Ali Alavi , Flavia Aleotti , Francesco Aquilante , Jochen Autschbach , Davide Avagliano , Alberto Baiardi , Jie J. Bao , Stefano Battaglia , Letitia Birnoschi , Alejandro Blanco-González , Sergey I. Bokarev , Ria Broer , Roberto Cacciari , Paul B. Calio , Rebecca K. Carlson , Rafael Carvalho Couto , Luis Cerdán , Liviu F. Chibotaru , Nicolas F. Chilton , Jonathan Richard Church , Irene Conti , Sonia Coriani , Juliana Cuéllar-Zuquin , Razan E. Daoud , Nike Dattani , Piero Decleva , Coen de Graaf , Mickaël G. Delcey , Luca De Vico , Werner Dobrautz , Sijia S. Dong , Rulin Feng , Nicolas Ferré , Michael Filatov(Gulak), Laura Gagliardi , Marco Garavelli , Leticia González, Yafu Guan , Meiyuan Guo , Matthew R. Hennefarth , Matthew R. Hermes , Chad E. Hoyer , Miquel Huix-Rotllant , Vishal Kumar Jaiswal , Andy Kaiser , Danil S. Kaliakin , Marjan Khamesian , Daniel S. King , Vladislav Kochetov , Marek Krośnicki , Arpit Arun Kumaar , Ernst D. Larsson , Susi Lehtola , Marie-Bernadette Lepetit , Hans Lischka , Pablo López Ríos , Marcus Lundberg , Dongxia Ma, Sebastian Mai , Philipp Marquetand , Isabella C. D. Merritt , Francesco Montorsi , Maximilian Mörchen , Artur Nenov , Vu Ha Anh Nguyen , Yoshio Nishimoto , Meagan S. Oakley , Massimo Olivucci , Markus Oppel , Daniele Padula , Riddhish Pandharkar , Quan Manh Phung , Felix Plasser, Gerardo Raggi , Elisa Rebolini , Markus Reiher , Ivan Rivalta , Daniel Roca-Sanjuán, Thies Romig , Arta Anushirwan Safari , Aitor Sánchez-Mansilla , Andrew M. Sand , Igor Schapiro , Thais R. Scott , Javier Segarra-Martí , Francesco Segatta , Dumitru-Claudiu Sergentu , Prachi Sharma , Ron Shepard , Yinan Shu , Jakob K. Staab , Tjerk P. Straatsma , Lasse Kragh Sørensen , Bruno Nunes Cabral Tenorio , Donald G. Truhlar , Liviu Ungur , Morgane Vacher , Valera Veryazov , Torben Arne Voß , Oskar Weser , Dihua Wu , Xuchun Yang , David Yarkony , Chen Zhou , J. Patrick Zobel , Roland Lindh

https://doi.org/10.26434/chemrxiv-2023-b7f0j-v2 https://doi.org/10.26434/chemrxiv-2023-b7f0j-v2
Articles

Colossal band gap response of single-layer phosphorene to strain predicted by quantum Monte Carlo

Y. Huang, A. Faizan, M. Manzoor, J. Brndiar, L. Mitas, J. Fabian, I. Štich

https://doi.org/10.1103/PhysRevResearch.5.033223 https://doi.org/10.1103/PhysRevResearch.5.033223
Articles

Proximity-induced spin-orbit coupling in phosphorene on a WSe2 monolayer

Marko Milivojević, Martin Gmitra, Marcin Kurpas, Ivan Štich, Jaroslav Fabian

https://doi.org/10.1103/PhysRevB.108.115311 https://doi.org/10.1103/PhysRevB.108.115311
Articles

Tip-activated single-atom catalysis: CO oxidation on Au adatom on oxidized rutile TiO2 surface

Yuuki Adachi, Ján Brndiar, Martin Konôpka, Robert Turanský, Qiang Zhu, Huan Fei Wen, Yasuhiro Sugawara, Lev Kantorovich, Ivan Štich, Yan Jun Li

http://doi.org/10.1126/sciadv.adi4799 http://doi.org/10.1126/sciadv.adi4799
Articles

Heat flux for semilocal machine-learning potentials

Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp

http://dx.doi.org/10.1103/physrevb.108.l100302 http://dx.doi.org/10.1103/physrevb.108.l100302
Articles

Ultra-fast interpretable machine-learning potentials

Stephen R. Xie, Matthias Rupp, Richard G. Hennig

http://dx.doi.org/10.1038/s41524-023-01092-7 http://dx.doi.org/10.1038/s41524-023-01092-7