Xavier Rosas Advincula

Publications

A foundation model for atomistic materials chemistry

I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, XR Advincula, M Asta, M Avaylon, WJ Baldwin, F Berger, N Bernstein, A Bhowmik, F Bigi, SM Blau, V Cărare, M Ceriotti, S Chong, JP Darby, S De, F Della Pia, VL Deringer, R Elijošius, Z El-Machachi, E Fako, F Falcioni, AC Ferrari, JLA Gardner, MJ Gawkowski, A Genreith-Schriever, J George, REA Goodall, J Grandel, CP Grey, P Grigorev, S Han, W Handley, HH Heenen, K Hermansson, CH Ho, S Hofmann, C Holm, J Jaafar, KS Jakob, H Jung, V Kapil, AD Kaplan, N Karimitari, JR Kermode, P Kourtis, N Kroupa, J Kullgren, MC Kuner, D Kuryla, G Liepuoniute, C Lin, JT Margraf, I-B Magdău, A Michaelides, JH Moore, AA Naik, SP Niblett, SW Norwood, N O'Neill, C Ortner, KA Persson, K Reuter, AS Rosen, LAM Rosset, LL Schaaf, C Schran, BX Shi, E Sivonxay, TK Stenczel, C Sutton, V Svahn, TD Swinburne, J Tilly, C van der Oord, S Vargas, E Varga-Umbrich, T Vegge, M Vondrák, Y Wang, WC Witt, T Wolf, F Zills, G Csányi

The Journal of Chemical Physics

(2025)

163

184110

(doi: 10.1063/5.0297006)

Spontaneous Surface Charging and Janus Nature of the Hexagonal Boron Nitride–Water Interface

Y Wang, H Luo, XR Advincula, Z Zhao, A Esfandiar, D Wu, KD Fong, L Gao, AS Hazrah, T Taniguchi, C Schran, Y Nagata, L Bocquet, M-L Bocquet, Y Jiang, A Michaelides, M Bonn

Journal of the American Chemical Society

(2025)

147

30107

(doi: 10.1021/jacs.5c07827)

Nanoconfined superionic water is a molecular superionic

SW Coles, A Hajibabaei, V Kapil, XR Advincula, C Schran, SJ Cox, A Michaelides

(2025)

Unexpected structural isomers of AlFe₂O₄⁺ and AlCo₂O₄⁺: vibrational spectroscopy and ion mobility combined with quantum chemistry

W Schwedland, TC Penna, H Windeck, F Müller, S Leach, J Sauer, XR Advincula, F Berger, N Ishida, K Ohshimo, F Misaizu, Y-K Li, A Chakraborty, F Horn, KR Asmis

Chemical science

(2025)

11999

(doi: 10.1039/d5sc02681d)

Protons Accumulate at the Graphene–Water Interface

XR Advincula, KD Fong, A Michaelides, C Schran

ACS nano

(2025)

17728

(doi: 10.1021/acsnano.5c02053)

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies.

H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil

Faraday Discuss

(2025)

256

120

(doi: 10.1039/d4fd00107a)

Quasi-one-dimensional hydrogen bonding in nanoconfined ice.

P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil

Nature Communications

(2024)

7301

(doi: 10.1038/s41467-024-51124-z)

Protons accumulate at the graphene-water interface

XR Advincula, KD Fong, A Michaelides, C Schran

(2024)

Data-efficient fine-tuning of foundational models for first-principles quality sublimation enthalpies

H Kaur, F Della Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil

(2024)

(doi: 10.48550/arxiv.2405.20217)

Electrified/charged aqueous interfaces: general discussion

XR Advincula, EHG Backus, M Bonn, SJ Cox, U Diebold, A Fellows, AR Finney, G Goel, J Hedley, Y Jiang, D Jin, V Kapil, N Kavokine, J Klein, D Laage, N Mohandas, K Morgenstern, T Mukherjee, M Olvera de la Cruz, H Orlikowska-Rzeznik, S Perkin, PM Piaggi, CG Rodellar, P Ryan, T Sayer, M Seyffertitz, M Shepelenko, GC Sosso, M Thämer, A Vilangottunjalil, R Walker-Gibbons, Y Wang, AP Willard, P Zhang

Faraday Discussions

(2024)

249

381

(doi: 10.1039/d3fd90065g)

Xavier Rosas Advincula

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