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Etienne Palos
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General many-body framework for data-driven potentials with arbitrary quantum mechanical accuracy: Water as a case study
E Lambros, S Dasgupta, E Palos, S Swee, J Hu, F Paesani
Journal of Chemical Theory and Computation 17 (9), 5635-5650, 2021
452021
Assessing the interplay between functional-driven and density-driven errors in DFT models of water
E Palos, E Lambros, S Swee, J Hu, S Dasgupta, F Paesani
Journal of Chemical Theory and Computation 18 (6), 3410-3426, 2022
322022
Data-driven many-body potentials from density functional theory for aqueous phase chemistry
E Palos, S Dasgupta, E Lambros, F Paesani
Chemical Physics Reviews 4 (1), 2023
162023
Density functional theory of water with the machine-learned DM21 functional
E Palos, E Lambros, S Dasgupta, F Paesani
The Journal of Chemical Physics 156 (16), 2022
162022
Consistent density functional theory-based description of ion hydration through density-corrected many-body representations
E Palos, A Caruso, F Paesani
The Journal of Chemical Physics 159 (18), 2023
102023
Many-body interactions and deep neural network potentials for water
Y Zhai, R Rashmi, E Palos, F Paesani
The Journal of Chemical Physics 160 (14), 2024
82024
Balance between physical interpretability and energetic predictability in widely used dispersion-corrected density functionals
S Dasgupta, E Palos, Y Pan, F Paesani
Journal of Chemical Theory and Computation 20 (1), 49-67, 2023
52023
Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases
E Palos, EF Bull-Vulpe, X Zhu, H Agnew, S Gupta, S Saha, F Paesani
Journal of Chemical Theory and Computation 20 (21), 9269-9289, 2024
32024
Electronic structure calculations for rhenium carbonitride: An extended Hückel tight-binding study
EI Palos, JI Paez, A Reyes-Serrato, DH Galván
Physica Scripta 93 (11), 115801, 2018
32018
Modeling the ternary chalcogenide Na2MoSe4 from first-principles
E Palos, A Reyes-Serrato, G Alonso-Nuñez, JG Sánchez
Journal of Physics: Condensed Matter 33 (2), 025501, 2020
22020
Density-Corrected Many-body Representations in Aqueous Phase Chemistry
E Palos, F Paesani
Bulletin of the American Physical Society, 2024
2024
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Articles 1–11