Predictions of the interfacial free energy along the coexistence line from single-state calculations.

Authors: Sanchez-Burgos, Ignacio¹ (AUTHOR), Montero de Hijes, Pablo^2,3 (AUTHOR), Sanz, Eduardo⁴ (AUTHOR), Vega, Carlos⁴ (AUTHOR), Espinosa, Jorge R.^1,4 (AUTHOR) jorgerene@ucm.es

Source: Journal of Chemical Physics. 11/28/2024, Vol. 161 Issue 20, p1-12. 12p.

Subject Terms: *CONDENSED matter physics, *MATERIALS science, *ENERGY consumption, *TEMPERATURE

Statistical mechanics of crystal nuclei of hard spheres.

Authors: de Jager, Marjolein, Vega, Carlos, Montero de Hijes, Pablo, Smallenburg, Frank, Filion, Laura

Source: Journal of Chemical Physics; 11/14/2024, Vol. 161 Issue 18, p1-15, 15p

Subject Terms: STATISTICAL mechanics, CANONICAL ensemble, CHEMICAL potential, THERMODYNAMICS, COMPUTER simulation

Density isobar of water and melting temperature of ice: Assessing common density functionals.

Authors: Montero de Hijes, Pablo^1,2 (AUTHOR) pablo.montero.de.hijes@univie.ac.at, Dellago, Christoph¹ (AUTHOR), Jinnouchi, Ryosuke³ (AUTHOR), Kresse, Georg^1,4 (AUTHOR)

Source: Journal of Chemical Physics. 10/7/2024, Vol. 161 Issue 13, p1-8. 8p.

Subject Terms: *DENSITY functionals, *DENSITY functional theory, *MELTWATER, *WATER temperature, *MACHINE learning

Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials.

Authors: Omranpour, Amir^1,2 (AUTHOR), Montero De Hijes, Pablo^3,4 (AUTHOR), Behler, Jörg^1,2 (AUTHOR), Dellago, Christoph³ (AUTHOR) christoph.dellago@univie.ac.at

Source: Journal of Chemical Physics. 5/7/2024, Vol. 160 Issue 17, p1-18. 18p.

Subject Terms: *MACHINE learning, *WATER clusters, *MOLECULAR dynamics, *MONTE Carlo method, *FORCE & energy, *ATOMIC interactions

Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks.

Authors: Montero de Hijes, Pablo^1,2 (AUTHOR) pablo.montero.de.hijes@univie.ac.at, Dellago, Christoph¹ (AUTHOR), Jinnouchi, Ryosuke³ (AUTHOR), Schmiedmayer, Bernhard¹ (AUTHOR), Kresse, Georg^1,4 (AUTHOR)

Source: Journal of Chemical Physics. 3/21/2024, Vol. 160 Issue 11, p1-12. 12p.

Unsupervised identification of crystal defects from atomistic potential descriptors.

Authors: Kývala, Lukáš^1,2, Montero de Hijes, Pablo^1,3, Dellago, Christoph¹, christoph.dellago@univie.ac.at

Source: NPJ Computational Materials; 2/27/2025, Vol. 11 Issue 1, p1-8, 8p

Dynamics and nano-rheology of interfacial water: general discussion.

Authors: Advincula, Xavier R., Blow, Katarina E., Bonn, Mischa, Bui, Anna T., Cheng, Yafang, Cox, Stephen J., Della Pia, Flaviano, Diebold, Ulrike, Fumagalli, Laura, Goel, Gaurav, Hayton, John A., Jiang, Ying, Kapil, Venkat, Kavokine, Nikita, Koga, Kenichiro, Laage, Damien, Lahav, Meir, Miao, Shurui, Michaelides, Angelos, Montero de Hijes, Pablo

Source: Faraday Discussions; 2024, Issue 249, p243-266, 24p

Viscosity and self-diffusion of supercooled and stretched water from molecular dynamics simulations

Authors: Montero de Hijes, Pablo, Sanz, Eduardo, Joly, Laurent, Valeriani, Chantal, Caupin, Frédéric

Source: Journal of chemical physics. 149(9)

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