Electronic structure calculations for rhenium carbonitride: an extended Hückel tight-binding study von Palos, Etienne I, Paez, José I, Reyes-Serrato, Armando, Galván, Donald H

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Consistent density functional theory-based description of ion hydration through density-corrected many-body representations von Palos, Etienne, Caruso, Alessandro, Paesani, Francesco

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Many-body interactions and deep neural network potentials for water von Zhai, Yaoguang, Rashmi, Richa, Palos, Etienne, Paesani, Francesco

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Density functional theory of water with the machine-learned DM21 functional von Palos, Etienne, Lambros, Eleftherios, Dasgupta, Saswata, Paesani, Francesco

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Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals von Dasgupta, Saswata, Palos, Etienne, Pan, Yuanhui, Paesani, Francesco

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Density functional theory of waterwith the machine-learned DM21 functional von Palos, Etienne, Lambros, Eleftherios, Dasgupta, Saswata, Paesani, Francesco

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General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study von Lambros, Eleftherios, Dasgupta, Saswata, Palos, Etienne, Swee, Steven, Hu, Jie, Paesani, Francesco

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Density functional theory of water with the machine-learned DM21 functional von Palos, Etienne, Lambros, Eleftherios, Dasgupta, Saswata, Paesani, Francesco

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Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water von Palos, Etienne, Lambros, Eleftherios, Swee, Steven, Hu, Jie, Dasgupta, Saswata, Paesani, Francesco

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Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases von Palos, Etienne, Bull-Vulpe, Ethan F., Zhu, Xuanyu, Agnew, Henry, Gupta, Shreya, Saha, Suman, Paesani, Francesco

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Modeling the ternary chalcogenide Na2MoSe4 from first-principles von Palos, Etienne, Reyes-Serrato, Armando, Alonso-Nuñez, Gabriel, Sánchez, J Guerrero

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Modeling the ternary chalcogenide Na 2 MoSe 4 from first-principles von Palos, Etienne, Reyes-Serrato, Armando, Alonso-Nuñez, Gabriel, Sánchez, J Guerrero

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General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study von Lambros, Eleftherios, Dasgupta, Saswata, Palos, Etienne, Swee, Steven, Hu, Jie, Paesani, Francesco

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