A materials informatics approach to the Pauling’s rules and structure-property relationships in low thermal conductivity materials

Project Information

JG-GH-UCLouvain

Grant agreement ID: 837910

DOI 10.3030/837910

Project terminated on 30 April 2021

EC signature date 10 April 2019

Start date 1 October 2019

End date 30 September 2021

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost € 166 320,00

EU contribution € 166 320,00

Coordinated by

UNIVERSITE CATHOLIQUE DE LOUVAIN
Belgium

Publications

Peer reviewed articles (7)

Chemist versus Machine: Traditional Knowledge versus Machine Learning Techniques

Author(s): Janine George, Geoffroy Hautier
Published in: Trends in Chemistry, Issue 3/2, 2021, Page(s) 86-95, ISSN 2589-5974
Publisher: Elsevier
DOI: 10.1016/j.trechm.2020.10.007

LOBSTER : Local orbital projections, atomic charges, and chemical‐bonding analysis from projector‐augmented‐wave‐based density‐functional theory

Author(s): Ryky Nelson, Christina Ertural, Janine George, Volker L. Deringer, Geoffroy Hautier, Richard Dronskowski
Published in: Journal of Computational Chemistry, Issue 41/21, 2020, Page(s) 1931-1940, ISSN 0192-8651
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/jcc.26353

ChemEnv : a fast and robust coordination environment identification tool

Author(s): David Waroquiers, Janine George, Matthew Horton, Stephan Schenk, Kristin A. Persson, Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier
Published in: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Issue 76/4, 2020, Page(s) 683-695, ISSN 2052-5206
Publisher: John Wiley and Sons Inc.
DOI: 10.1107/s2052520620007994

The Limited Predictive Power of the Pauling Rules

Author(s): Janine George, David Waroquiers, Davide Di Stefano, Guido Petretto, Gian‐Marco Rignanese, Geoffroy Hautier
Published in: Angewandte Chemie International Edition, Issue 59/19, 2020, Page(s) 7569-7575, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202000829

Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics

Author(s): Riley Hanus, Janine George, Max Wood, Alexander Bonkowski, Yongqiang Cheng, Douglas L. Abernathy, Michael E. Manley, Geoffroy Hautier, G. Jeffrey Snyder, Raphaël P. Hermann
Published in: Materials Today Physics, Issue 18, 2021, Page(s) 100344, ISSN 2542-5293
Publisher: Elsevier BV
DOI: 10.1016/j.mtphys.2021.100344

Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures

Author(s): Maxime Markov, Louis Alaerts, Henrique Pereira Coutada Miranda, Guido Petretto, Wei Chen, Janine George, Eric Bousquet, Philippe Ghosez, Gian-Marco Rignanese, Geoffroy Hautier
Published in: Proceedings of the National Academy of Sciences, Issue 118/17, 2021, Page(s) e2026020118, ISSN 0027-8424
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.2026020118

Combining phonon accuracy with high transferability in Gaussian approximation potential models

Author(s): Janine George, Geoffroy Hautier, Albert P. Bartók, Gábor Csányi, Volker L. Deringer
Published in: The Journal of Chemical Physics, Issue 153/4, 2020, Page(s) 044104, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0013826