Ab initio theory and modeling of water
Chen, Mohan, Ko, Hsin-Yu, Remsing, Richard C., Andrade, Marcos F. Calegari, Santra, Biswajit, Sun, Zhaoru, Selloni, Annabella, Car, Roberto, Klein, Michael L., Perdew, John P., Wu, Xifan
Published in Proceedings of the National Academy of Sciences - PNAS (10.10.2017)
Published in Proceedings of the National Academy of Sciences - PNAS (10.10.2017)
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Journal Article
Raman spectrum and polarizability of liquid water from deep neural networks
Sommers, Grace M, Calegari Andrade, Marcos F, Zhang, Linfeng, Wang, Han, Car, Roberto
Published in Physical chemistry chemical physics : PCCP (21.05.2020)
Published in Physical chemistry chemical physics : PCCP (21.05.2020)
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Journal Article
High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
Ko, Hsin-Yu, Calegari Andrade, Marcos F., Sparrow, Zachary M., Zhang, Ju-an, DiStasio, Robert A.
Published in Journal of chemical theory and computation (11.07.2023)
Published in Journal of chemical theory and computation (11.07.2023)
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Journal Article
Hydrogen Dynamics in Supercritical Water Probed by Neutron Scattering and Computer Simulations
Andreani, Carla, Romanelli, Giovanni, Parmentier, Alexandra, Senesi, Roberto, Kolesnikov, Alexander I, Ko, Hsin-Yu, Calegari Andrade, Marcos F, Car, Roberto
Published in The journal of physical chemistry letters (05.11.2020)
Published in The journal of physical chemistry letters (05.11.2020)
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Journal Article
Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations
Kwon, Hyuna, Calegari Andrade, Marcos F., Ardo, Shane, Esposito, Daniel V., Pham, Tuan Anh, Ogitsu, Tadashi
Published in ACS applied materials & interfaces (19.06.2024)
Published in ACS applied materials & interfaces (19.06.2024)
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Journal Article
Competing Kinetic Consequences of CO2 on the Oxidative Degradation of Branched Poly(ethylenimine)
Li, Sichi, Guta, Yoseph, Calegari Andrade, Marcos F., Hunter-Sellars, Elwin, Maiti, Amitesh, Varni, Anthony J., Tang, Paco, Sievers, Carsten, Pang, Simon H., Jones, Christopher W.
Published in Journal of the American Chemical Society (30.08.2024)
Published in Journal of the American Chemical Society (30.08.2024)
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Journal Article
Enhanced hydrogen bonding via epoxide-functionalization restricts mobility in poly(ethylenimine) for CO2 capture
Li, Sichi, Calegari Andrade, Marcos F, Varni, Anthony J, Russell-Parks, Glory A, Braunecker, Wade A, Hunter-Sellars, Elwin, Marple, Maxwell A T, Pang, Simon H
Published in Chemical communications (Cambridge, England) (07.09.2023)
Published in Chemical communications (Cambridge, England) (07.09.2023)
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Journal Article
Integrating Machine Learning Potential and X‑ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides
Jeong, Wonseok, Sun, Wenyu, Calegari Andrade, Marcos F., Wan, Liwen F., Willey, Trevor M., Nielsen, Michael H., Pham, Tuan Anh
Published in Chemistry of materials (14.05.2024)
Published in Chemistry of materials (14.05.2024)
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