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The Journal of Physical Chemistry Letters|June 9, 2023
Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics SimulationsMarcos F Calegari Andrade, Tuan Anh PhamChemical Science|June 25, 2021
Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamicsZachary K Goldsmith, Marcos F Calegari Andrade, Annabella SelloniThe Journal of Chemical Physics|November 7, 2025
Voltage-dependent surface IR spectra of water at gold electrodes from machine-learned ab initio dipolesZachary K Goldsmith, Marcos F Calegari Andrade, Annabella SelloniThe Journal of Physical Chemistry Letters|June 27, 2024
Nonlinear Effects of Hydrophobic Confinement on the Electronic Structure and Dielectric Response of WaterMarcos F Calegari Andrade, N R Aluru, Tuan Anh PhamProceedings of the National Academy of Sciences of the United States of America|January 4, 2023
Water dissociation at the water-rutile TiO2(110) interface from ab initio-based deep neural network simulationsBo Wen, Marcos F Calegari Andrade, Li-Min Liu, et al.The Journal of Physical Chemistry Letters|November 3, 2018
Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2Marcos F Calegari Andrade, Hsin-Yu Ko, Roberto Car, et al.The Journal of Chemical Physics|September 13, 2023
Elucidating the water-anatase TiO2(101) interface structure using infrared signatures and molecular dynamicsChristopher R O'Connor, Marcos F Calegari Andrade, Annabella Selloni, et al.Physical Chemistry Chemical Physics : PCCP|June 23, 2026
Diameter-dependent multiple proton jumps dictate hydronium and hydroxide transport in carbon nanotubesMarcos F Calegari Andrade, Margaret L Berrens, Aleksandr Noy, et al.Faraday Discussions|May 1, 2026
2D nanoconfinement distorts the solvation structure of hydroxide but not of hydroniumMargaret L Berrens, Marcos F Calegari Andrade, C Huy Pham, et al.Physical Chemistry Chemical Physics : PCCP|May 8, 2020
Raman spectrum and polarizability of liquid water from deep neural networksGrace M Sommers, Marcos F Calegari Andrade, Linfeng Zhang, et al.Pageof 3