2024

• Li, S., Guta, Y., Calegari Andrade, M. F., Hunter-Sellars, E., Maiti, A., Varni, A. J., Tang, P., Sievers, C., Pang, S. H., & Jones, C. W. (2024). Competing Kinetic Consequences of CO2 on the Oxidative Degradation of Branched Poly(ethylenimine). JACS (2024).
• Berrens, M. L., Kundu, A., Calegari Andrade, M. F., Pham, T. A., Galli, G., & Donadio, D. Nuclear Quantum Effects on the Electronic Structure of Water and Ice. J. Phys. Chem. Lett. 15 6818–6825 (2024).
• Kwon, H., Calegari Andrade, M. F., Ardo, S., Esposito, D. v., Pham, T. A., & Ogitsu, T. Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations. ACS Appl. Mat. Int. 16, 31687–31695 (2024). (Cover)
• Calegari Andrade, M. F., Aluru, N. R., & Pham, T. A. Nonlinear Effects of Hydrophobic Confinement on the Electronic Structure and Dielectric Response of Water. J. Phys. Chem. Lett., 15,6872–6879 (2024). (Cover)
• Calegari Andrade, M. F., Li, S., Pham, T. A., Akhade, S. A., & Pang, S. H. Machine learning demonstrates the impact of proton transfer and solvent dynamics on CO2 capture in liquid ammonia. Chem. Sci. 15, 13173-13180 (2024). (Back cover)
• Stinson, W. D. H., Stinson, R. S., Jin, J., Chen, Z., Xu, M., Aydin, F., Wang, Y., Calegari Andrade, M. F., Pan, X., Pham, T. A., Hurst, K. E., Ogitsu, T., Ardo, S., & Esposito, D. Probing the active sites of oxide encapsulated electrocatalysts with controllable oxygen evolution selectivity. EES Catalysis, 2(4), 953–967 (2024).
• Jeong, W., Sun, W., Calegari Andrade, M. F., Wan, L. F., Willey, T. M., Nielsen, M. H., & Pham, T. A. Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides. Chemistry of Materials, 36(9), 4144–4156 (2024).

2023

• Calegari Andrade, M. F., Car, R. & Selloni, A. Probing the Self-ionization of Liquid Water with Ab-Initio Deep Potential Molecular Dynamics. Proc. Natl. Acad. Sci. U. S. A. 120, e2302468120 (2023).
• O’Connor, C. R., Calegari Andrade, M. F., Selloni, A., & Kimmel, G. A. Elucidating the water–anatase TiO2(101) interface structure using infrared signatures and molecular dynamics. J. Chem. Phys., 159(10), 104707 (2023).
• Calegari Andrade, M. F., Pham, T. A. Probing Confinement Effects on the Infrared Spectra of Water with Deep Potential Molecular Dynamics Simulations. J. Phys. Chem. Lett. 14, 5560-5566 (2023)(cover).
• Ko, H.-Y., Calegari Andrade, M. F., Sparrow, Z. M., Zhang, J., & DiStasio, R. A. High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach. J. Chem. Theory. Comput., 19, 4182–4201 (2023).
• Li, S., Calegari Andrade, M. F., Varni, A. J., Russell-Parks, G. A., Braunecker, W. A., Hunter- Sellars, E., Marple, M. A. T., & Pang, S. H. Enhanced hydrogen bonding via epoxide- functionalization restricts mobility in poly(ethylenimine) for CO2 capture. Chem. Comm. (2023) (cover).
• Calegari Andrade, M. F., Li, L., Car, R., Selloni, A., & Carter, E. A. Characterizing Structure- Dependent TiS2/Water Interfaces Using Deep-Neural-Network-Assisted Molecular Dynamics. J. Phys. Chem. C, 127(20), 9750–9758 (2023).
• Aydin, F., Calegari Andrade, M.F., et al. Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 Evolution. ACS Applied Mater. Interfaces 15, 17814-17824 (2023).
• Wen, B., Calegari Andrade, M. F., Liu, L., Selloni, A.. Water dissociation at the water–rutile TiO2(110) interface from ab initio-based deep neural network simulations. Proc. Natl. Acad. Sci. U. S. A. 120, e2212250120 (2023).

2021

• Goldsmith, Z., Calegari Andrade, M. F., Selloni, A. Effects of applied voltage on water at a gold electrode interface from ab initio molecular dynamics. Chem. Sci. 12, 5865-5873 (2021).
• Lacerda, C. D., Calegari Andrade, M. F. et al. Experimental mapping of a pH gradient from a positively charged micellar interface to bulk solution. Colloids Surf. A: Physicochem. Eng., 611, 125770 (2021).
• Molloy, A. L., Calegari Andrade, M. F. et al. The effect of surface coating on iron-oxide nanoparticle arsenic adsorption. MRS Advances, 6, 867-874 (2021).
• Yue, S., Muniz; M. C., Calegari Andrade, M. F., Zhang, L., Car, R., Panagiotopoulos, A. Z. When do short-range atomistic machine-learning models fall short? J. Chem. Phys. 154, 034111 (2021).

2020

• Calegari Andrade, M. F., Selloni, A. Structure of disordered TiO2 phases from ab initio deep neural network simulations. Phys. Rev. Mat. 4, 113803 (2020).
• Andreani, C., Romanelli, G., Parmentier, A., Senesi, R., Kolesnikov, A., Ko, H.-Y., Calegari Andrade, M. F., Car, R. Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations. J. Phys. Chem Lett. 11, 9461 (2020).
• Calegari Andrade, M. F., Sommers, G. M., Zhang, L., Wang, H., Car, R. Raman spectrum and polarizability of liquid water from deep neural networks. Phys. Chem. Chem. Phys. 22, 10592 (2020).
• Calegari Andrade, M. F., Ko, H.-Y., Zhang, L., Car, R. & Selloni, A. Free Energy of Proton Transfer at the Water – TiO2 Interface from Ab Initio Deep Potential Molecular Dynamics. Chem. Sci. 11, 2335 (2020) (cover).

2018

• Calegari Andrade, M. F., Ko, H.-Y., Car, R. & Selloni, A. Structure, Polarization, and Sum Frequency Generation Spectrum of Interfacial Water on Anatase TiO2. J. Phys. Chem. Lett. 9, 6716– 6721 (2018).

2017

• Chen, M., Ko, H.-Y., Remsing, R. C., Calegari Andrade, M. F., et al. Ab Initio Theory and Modeling of Water. Proc. Natl. Acad. Sci. U. S. A. 114, 10846–10851 (2017).
• Lima, F. S., Andrade, M.F.C et al. Ion dehydration controls adsorption at the micellar interface: Hydrotropic ions. Phys. Chem. Chem. Phys. 19, 30658–30666 (2017).

2016

• Andrade M.F.C., Parussulo A.L.A., Netto C.G.C.M., Andrade L.H., Toma H.E. Lipase immobilized on polydopamine-coated magnetite nanoparticles for biodiesel production from soybean oil. Biofuel Research Journal 10, 403-409 (2016).