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Proceedings of the National Academy of Sciences of the United States of America|January 30, 2026
The role of fluctuations in the nucleation processYuanpeng Deng, Peilin Kang, Xiang Xu, et al.Journal of Chemical Theory and Computation|February 11, 2026
Committors without DescriptorsPeilin Kang, Jintu Zhang, Enrico Trizio, et al.PNAS Nexus|April 26, 2024
Effective data-driven collective variables for free energy calculations from metadynamics of pathsLukas Müllender, Andrea Rizzi, Michele Parrinello, et al.The Journal of Chemical Physics|August 24, 2018
Frequency adaptive metadynamics for the calculation of rare-event kineticsYong Wang, Omar Valsson, Pratyush Tiwary, et al.Nature|December 24, 2005
Anisotropy of Earth's D'' layer and stacking faults in the MgSiO3 post-perovskite phaseArtem R Oganov, Roman Martonák, Alessandro Laio, et al.The Journal of Chemical Physics|March 10, 2019
Improving collective variables: The case of crystallizationYue-Yu Zhang, Haiyang Niu, GiovanniMaria Piccini, et al.Frontiers in Molecular Neuroscience|November 9, 2017
Controversial Effects of D-Amino Acid Oxidase Activator (DAOA)/G72 on D-Amino Acid Oxidase (DAO) Activity in Human Neuronal, Astrocyte and Kidney Cell Lines: The N-methyl D-aspartate (NMDA) Receptor Hypofunction Point of ViewVinita Jagannath, Zacharias Faidon Brotzakis, Michele Parrinello, et al.The Journal of Physical Chemistry. B|February 24, 2006
Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamicsPaolo Raiteri, Alessandro Laio, Francesco Luigi Gervasio, et al.The Journal of Chemical Physics|August 12, 2017
Overcoming time scale and finite size limitations to compute nucleation rates from small scale well tempered metadynamics simulationsMatteo Salvalaglio, Pratyush Tiwary, Giovanni Maria Maggioni, et al.Physical Review Letters|July 15, 2003
First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical waterMauro Boero, Michele Parrinello, Kiyoyuki Terakura, et al.Pageof 28