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Chemical Science|June 4, 2021
Free energy of proton transfer at the water-TiO2 interface from ab initio deep potential molecular dynamicsMarcos F Calegari Andrade, Hsin-Yu Ko, Linfeng Zhang, et al.
The Journal of Chemical Physics|December 3, 2025
Facet-dependent structure and dissociation of water at pristine IrO2/water interfacesFei-Teng Wang, Alexandra Zagalskaya, Tadashi Ogitsu, et al.
Chemical Science|August 26, 2024
Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO2 capture in liquid ammoniaMarcos F Calegari Andrade, Sichi Li, Tuan Anh Pham, et al.
JACS Au|March 28, 2025
Molecular Fingerprints of Ice Surfaces in Sum Frequency Generation Spectra: A First-Principles Machine Learning StudyMargaret L Berrens, Marcos F Calegari Andrade, John T Fourkas, et al.
The Journal of Physical Chemistry Letters|June 25, 2024
Nuclear Quantum Effects on the Electronic Structure of Water and IceMargaret L Berrens, Arpan Kundu, Marcos F Calegari Andrade, et al.
The Journal of Chemical Physics|January 27, 2021
When do short-range atomistic machine-learning models fall short?Shuwen Yue, Maria Carolina Muniz, Marcos F Calegari Andrade, et al.
Journal of Chemical Theory and Computation|June 29, 2023
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA ApproachHsin-Yu Ko, Marcos F Calegari Andrade, Zachary M Sparrow, et al.
ACS Applied Materials & Interfaces|June 6, 2024
Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics SimulationsHyuna Kwon, Marcos F Calegari Andrade, Shane Ardo, et al.
ACS Applied Materials & Interfaces|May 19, 2026
How Silica Surface Chemistry Modulates Interfacial Water: Insights from Machine Learning Molecular DynamicsCong Huy Pham, Margaret L Berrens, Marcos F Calegari Andrade, et al.
The Journal of Physical Chemistry Letters|October 27, 2020
Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer SimulationsCarla Andreani, Giovanni Romanelli, Alexandra Parmentier, et al.
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