On the possibility of chiral symmetry breaking in liquid hydrogen peroxide

Authors: Menta, Roberto, Debenedetti, Pablo G., Car, Roberto, Piaggi, Pablo M.

Subject Terms: Condensed Matter - Statistical Mechanics, Condensed Matter - Soft Condensed Matter

Access URL: http://arxiv.org/abs/2503.03385

PLUMED Tutorials: a collaborative, community-driven learning ecosystem

Authors: Tribello, Gareth A., Bonomi, Massimiliano, Bussi, Giovanni, Camilloni, Carlo, Armstrong, Blake I., Arsiccio, Andrea, Aureli, Simone, Ballabio, Federico, Bernetti, Mattia, Bonati, Luigi, Brookes, Samuel G. H., Brotzakis, Z. Faidon, Capelli, Riccardo, Ceriotti, Michele, Chan, Kam-Tung, Cossio, Pilar, Dasetty, Siva, Donadio, Davide, Ensing, Bernd, Ferguson, Andrew L., Fraux, Guillaume, Gale, Julian D., Gervasio, Francesco Luigi, Giorgino, Toni, Herringer, Nicholas S. M., Hocky, Glen M., Hoff, Samuel E., Invernizzi, Michele, Languin-Cattöen, Olivier, Leone, Vanessa, Limongelli, Vittorio, Lopez-Acevedo, Olga, Marinelli, Fabrizio, Martinez, Pedro Febrer, Masetti, Matteo, Mehdi, Shams, Michaelides, Angelos, Murtada, Mhd Hussein, Parrinello, Michele, Piaggi, Pablo M., Pietropaolo, Adriana, Pietrucci, Fabio, Pipolo, Silvio, Pritchard, Claire, Raiteri, Paolo, Raniolo, Stefano, Rapetti, Daniele, Rizzi, Valerio, Rydzewski, Jakub, Salvalaglio, Matteo, Schran, Christoph, Seal, Aniruddha, Zadeh, Armin Shayesteh, Silva, Tomás F. D., Spiwok, Vojtěch, Stirnemann, Guillaume, Sucerquia, Daniel, Tiwary, Pratyush, Valsson, Omar, Vendruscolo, Michele, Voth, Gregory A., White, Andrew D., Wu, Jiangbo

Subject Terms: Physics - Physics Education, Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2412.03595

Advanced simulations with PLUMED: OPES and Machine Learning Collective Variables

Authors: Trizio, Enrico, Rizzi, Andrea, Piaggi, Pablo M., Invernizzi, Michele, Bonati, Luigi

Subject Terms: Physics - Computational Physics, Physics - Biological Physics, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2410.18019

Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state

Authors: Piaggi, Pablo M., Gale, Julian D., Raiteri, Paolo

Subject Terms: Physics - Chemical Physics, Condensed Matter - Statistical Mechanics

Access URL: http://arxiv.org/abs/2409.18562

Critical behavior in a chiral molecular model

Authors: Piaggi, Pablo M., Car, Roberto, Stillinger, Frank H., Debenedetti, Pablo G.

Source: J. Chem. Phys. 159, 114502 (2023)

Subject Terms: Condensed Matter - Statistical Mechanics, Condensed Matter - Soft Condensed Matter

Access URL: http://arxiv.org/abs/2306.06746

A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar

Authors: Piaggi, Pablo M., Selloni, Annabella, Panagiotopoulos, Athanassios Z., Car, Roberto, Debenedetti, Pablo G.

Source: Faraday Discuss., 2024, Advance Article

Subject Terms: Condensed Matter - Materials Science, Condensed Matter - Statistical Mechanics

Access URL: http://arxiv.org/abs/2305.10255

Melting curves of ice polymorphs in the vicinity of the liquid-liquid critical point

Authors: Piaggi, Pablo M., Gartner III, Thomas E., Car, Roberto, Debenedetti, Pablo G.

Source: J. Chem. Phys. 159, 054502 (2023)

Subject Terms: Condensed Matter - Statistical Mechanics, Condensed Matter - Soft Condensed Matter, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2302.08540

Liquid-liquid transition in water from first principles

Authors: Gartner III, Thomas E., Piaggi, Pablo M., Car, Roberto, Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G.

Subject Terms: Condensed Matter - Statistical Mechanics, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2208.13633

Homogeneous ice nucleation in an ab initio machine learning model of water

Authors: Piaggi, Pablo M., Weis, Jack, Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G., Car, Roberto

Source: Proc. Natl. Acad. Sci. 2021, 119 (33) e2207294119

Subject Terms: Condensed Matter - Materials Science, Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2203.01376

Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations

Authors: Piaggi, Pablo M., Car, Roberto

Source: Mol. Phys. 2021, e1916634

Subject Terms: Condensed Matter - Statistical Mechanics

Access URL: http://arxiv.org/abs/2101.09308

Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional

Authors: Piaggi, Pablo M., Panagiotopoulos, Athanassios Z., Debenedetti, Pablo G., Car, Roberto

Source: J. Chem. Theory Comput. 2021, 17, 5, 3065-3077

Subject Terms: Condensed Matter - Statistical Mechanics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2101.04806

Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations

Authors: Piaggi, Pablo M., Car, Roberto

Subject Terms: Condensed Matter - Statistical Mechanics, Condensed Matter - Materials Science, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2004.08465

Simulations of Crystal Nucleation from Solution at Constant Chemical Potential

Authors: Karmakar, Tarak, Piaggi, Pablo M., Parrinello, Michele

Subject Terms: Condensed Matter - Soft Condensed Matter, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1907.04037

Comparison of On-the-Fly Probability Enhanced Sampling and Parallel Tempering Combined with Metadynamics for Atomistic Simulations of RNA Tetraloop Folding

Authors: Rahimi, Kosar, Piaggi, Pablo M., Zerze, Gül H.

Source: Journal of physical chemistry.B. 127(21):4722-4732

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN632871295&indx=1&recIds=ETOCRN632871295

Naphthalene crystal shape prediction from molecular dynamics simulations

Authors: Bjelobrk, Zoran, Piaggi, Pablo M., Weber, Thilo, Karmakar, Tarak, Mazzotti, Marco, Parrinello, Michele

Subject Terms: Physics - Chemical Physics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/1904.07337

Calculation of phase diagrams in the multithermal-multibaric ensemble

Authors: Piaggi, Pablo M., Parrinello, Michele

Source: J. Chem. Phys. 150 (2019) 244119

Subject Terms: Condensed Matter - Statistical Mechanics

Access URL: http://arxiv.org/abs/1904.05624

Multithermal-multibaric molecular simulations from a variational principle

Authors: Piaggi, Pablo M., Parrinello, Michele

Source: Phys. Rev. Lett. 122, 050601 (2019)

Subject Terms: Condensed Matter - Statistical Mechanics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/1811.08253

A local fingerprint for hydrophobicity and hydrophilicity: from methane to peptides

Authors: Pérez-Conesa, S., Piaggi, Pablo M., Parrinello, Michele

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/1808.09712

A variational approach to nucleation simulation

Authors: Piaggi, Pablo M., Valsson, Omar, Parrinello, Michele

Source: Faraday Discuss., 2016,195, 557-568

Subject Terms: Condensed Matter - Statistical Mechanics, Physics - Computational Physics

Access URL: http://arxiv.org/abs/1808.04681

Predicting polymorphism in molecular crystals using orientational entropy

Authors: Piaggi, Pablo M., Parrinello, Michele

Source: Proc. Natl. Acad. Sci. U. S. A. 115 (2018) 10251-10256

Subject Terms: Physics - Chemical Physics, Condensed Matter - Materials Science, Condensed Matter - Statistical Mechanics

Access URL: http://arxiv.org/abs/1806.06006