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The Journal of Chemical Physics
|
November 10, 2023
Consistent density functional theory-based description of ion hydration through density-corrected many-body representations
Etienne Palos, Alessandro Caruso, Francesco Paesani
The Journal of Chemical Physics
|
April 30, 2022
Density functional theory of waterwith the machine-learned DM21 functional
Etienne Palos, Eleftherios Lambros, Saswata Dasgupta, et al.
Journal of Chemical Theory and Computation
|
December 27, 2023
Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals
Saswata Dasgupta, Etienne Palos, Yuanhui Pan, et al.
The Journal of Chemical Physics
|
April 8, 2024
Many-body interactions and deep neural network potentials for water
Yaoguang Zhai, Richa Rashmi, Etienne Palos, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
October 15, 2020
Modeling the ternary chalcogenide Na<sub>2</sub>MoSe<sub>4</sub> from first-principles
Etienne Palos, Armando Reyes-Serrato, Gabriel Alonso-Nuñez, et al.
Journal of Chemical Theory and Computation
|
May 4, 2022
Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water
Etienne Palos, Eleftherios Lambros, Steven Swee, et al.
Journal of Chemical Theory and Computation
|
August 9, 2021
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study
Eleftherios Lambros, Saswata Dasgupta, Etienne Palos, et al.
Journal of Chemical Information and Modeling
|
March 6, 2026
QUICK and Robust ESP and RESP Charges for Computational Biochemistry: Open-Source GPU Implementation
Vikrant Tripathy, Etienne Palos, Kenneth M Merz, et al.
The Journal of Physical Chemistry Letters
|
July 28, 2025
Møller-Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions
Etienne Palos, Heng Zhao, Kimberly J Daas, et al.
Journal of Chemical Theory and Computation
|
October 14, 2024
Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases
Etienne Palos, Ethan F Bull-Vulpe, Xuanyu Zhu, et al.
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Search research articles
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Showing results (1-10 of 10) with videos related to
Sort By:
Page
of 1
The Journal of Chemical Physics
|
November 10, 2023
Consistent density functional theory-based description of ion hydration through density-corrected many-body representations
Etienne Palos, Alessandro Caruso, Francesco Paesani
The Journal of Chemical Physics
|
April 30, 2022
Density functional theory of waterwith the machine-learned DM21 functional
Etienne Palos, Eleftherios Lambros, Saswata Dasgupta, et al.
Journal of Chemical Theory and Computation
|
December 27, 2023
Balance between Physical Interpretability and Energetic Predictability in Widely Used Dispersion-Corrected Density Functionals
Saswata Dasgupta, Etienne Palos, Yuanhui Pan, et al.
The Journal of Chemical Physics
|
April 8, 2024
Many-body interactions and deep neural network potentials for water
Yaoguang Zhai, Richa Rashmi, Etienne Palos, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
October 15, 2020
Modeling the ternary chalcogenide Na<sub>2</sub>MoSe<sub>4</sub> from first-principles
Etienne Palos, Armando Reyes-Serrato, Gabriel Alonso-Nuñez, et al.
Journal of Chemical Theory and Computation
|
May 4, 2022
Assessing the Interplay between Functional-Driven and Density-Driven Errors in DFT Models of Water
Etienne Palos, Eleftherios Lambros, Steven Swee, et al.
Journal of Chemical Theory and Computation
|
August 9, 2021
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study
Eleftherios Lambros, Saswata Dasgupta, Etienne Palos, et al.
Journal of Chemical Information and Modeling
|
March 6, 2026
QUICK and Robust ESP and RESP Charges for Computational Biochemistry: Open-Source GPU Implementation
Vikrant Tripathy, Etienne Palos, Kenneth M Merz, et al.
The Journal of Physical Chemistry Letters
|
July 28, 2025
Møller-Plesset Adiabatic Connection Theory for Diverse Noncovalent Interactions
Etienne Palos, Heng Zhao, Kimberly J Daas, et al.
Journal of Chemical Theory and Computation
|
October 14, 2024
Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases
Etienne Palos, Ethan F Bull-Vulpe, Xuanyu Zhu, et al.
Page
of 1