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 discussions
(2025)
256,
Quasi-one-dimensional hydrogen bonding in nanoconfined ice.
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
– Nat Commun
(2024)
15,
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, FD Pia, I Batatia, XR Advincula, BX Shi, J Lan, G Csányi, A Michaelides, V Kapil
(2024)
Dynamics and nano-rheology of interfacial water: General discussion
XR Advincula, KE Blow, M Bonn, AT Bui, Y Cheng, SJ Cox, F Della Pia, U Diebold, L Fumagalli, G Goel, JA Hayton, Y Jiang, V Kapil, N Kavokine, K Koga, D Laage, M Lahav, S Miao, A Michaelides, P Montero de Hijes, K Morgenstern, T Mukherjee, N O'Neill, D Pan, PM Piaggi, SLB Rempe, M Salvalaglio, CG Salzmann, T Sayer, M Shepelenko, GC Sosso, S Wang, B Webber, AP Willard, Y Yao
– Faraday discussions
(2024)
249,
Ice interfaces: general discussion.
XR Advincula, EHG Backus, T Bartels-Rausch, S Benaglia, G Ben Ari, KE Blow, M Bonn, AT Bui, SJ Cox, F Della Pia, U Diebold, AR Finney, G Franceschi, L Fumagalli, G Goel, JA Hayton, C Holdship, Y Jiang, D Jin, V Kapil, N Kavokine, K Koga, D Laage, M Lahav, S Miao, A Michaelides, N Mohandas, K Morgenstern, T Mukherjee, Y Nagata, M Olvera de la Cruz, D Pan, PM Piaggi, SLB Rempe, P Ryan, CG Salzmann, T Sayer, RJ Saykally, M Shepelenko, GC Sosso, TF Whale, JJ White, AP Willard, P Zhang
– Faraday Discussions
(2024)
249,
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 Discuss
(2024)
249,
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, SM Blau, V Cărare, JP Darby, S De, FD Pia, VL Deringer, R Elijošius, Z El-Machachi, F Falcioni, E Fako, AC Ferrari, A Genreith-Schriever, J George, REA Goodall, CP Grey, P Grigorev, S Han, W Handley, HH Heenen, K Hermansson, C Holm, J Jaafar, S Hofmann, KS Jakob, H Jung, V Kapil, AD Kaplan, N Karimitari, JR Kermode, N Kroupa, J Kullgren, MC Kuner, D Kuryla, G Liepuoniute, 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, LL Schaaf, C Schran, BX Shi, E Sivonxay, TK Stenczel, V Svahn, C Sutton, TD Swinburne, J Tilly, CVD Oord, E Varga-Umbrich, T Vegge, M Vondrák, Y Wang, WC Witt, F Zills, G Csányi
(2023)
Quasi-one-dimensional hydrogen bonding in nanoconfined ice
P Ravindra, XR Advincula, C Schran, A Michaelides, V Kapil
(2023)
Machine Learning Nucleation Collective Variables with Graph Neural Networks.
FM Dietrich, XR Advincula, G Gobbo, MA Bellucci, M Salvalaglio
– Journal of chemical theory and computation
(2023)
20,
