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The Journal of Chemical Physics|May 3, 2019
Regularized SCAN functionalAlbert P Bartók, Jonathan R YatesFaraday Discussions|September 18, 2024
Accurate predictions of chemical shifts with the rSCAN and r2SCAN mGGA exchange-correlation functionalsJonathan R Yates, Albert P BartókSolid State Nuclear Magnetic Resonance|December 5, 2017
Tin chemical shift anisotropy in tin dioxide: On ambiguity of CSA asymmetry derived from MAS spectraAbil E Aliev, Albert P Bartók, Jonathan R YatesScientific Data|December 5, 2025
Multi-phase dataset for bulk Ti and the Ti-6Al-4V alloyConnor S Allen, Albert P BartókPhysical Chemistry Chemical Physics : PCCP|May 7, 2026
Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfacesAyaki Sunaga, Albert P Bartók, Edit MátyusPhysical Review. E, Statistical, Nonlinear, and Soft Matter Physics|October 30, 2014
Nested sampling for materials: the case of hard spheresLívia B Pártay, Albert P Bartók, Gábor CsányiPhysical Review Letters|July 16, 2021
Insight into Liquid Polymorphism from the Complex Phase Behavior of a Simple ModelAlbert P Bartók, György Hantal, Livia B PártayThe Journal of Physical Chemistry. B|August 13, 2010
Efficient sampling of atomic configurational spacesLívia B Pártay, Albert P Bartók, Gábor CsányiPhysical Chemistry Chemical Physics : PCCP|April 23, 2016
Comparing molecules and solids across structural and alchemical spaceSandip De, Albert P Bartók, Gábor Csányi, et al.Npj Computational Materials|January 22, 2026
Autonomous thermodynamically informed database generation for machine-learned interatomic potentials and application to magnesiumVincent G Fletcher, Albert P Bartók, Livia B PártayPageof 8