Search

Physical Chemistry

Working Paper

Molecular insights into the influence of ions on water structure. I. Alkali metal ions in solution

Roya Savoj, Henry Agnew, Ruihan Zhou, Francesco Paesani

Version 2 posted 05 February 2024

522

Downloads

Materials Chemistry

Working Paper

Water Capture Mechanisms at Zeolitic Imidazolate Framework Interfaces

Jackson Wagner, Kelly Hunter, Francesco Paesani, Wei Xiong

Version 3 posted 28 October 2021

946

Downloads

Theoretical and Computational Chemistry

Working Paper

MB-pol(2023): Sub-chemical accuracy for water simulations from the gas to the liquid phase

Xuanyu Zhu, Marc Riera, Ethan F. Bull-Vulpe, Francesco Paesani

Version 2 posted 22 March 2023

708

Downloads

Theoretical and Computational Chemistry

Working Paper

A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?

Yaoguang Zhai, Alessandro Caruso, Sigbjørn L. Bore, Zhishang Luo, Francesco Paesani

Version 5 posted 01 February 2023

1,606

Downloads

Theoretical and Computational Chemistry

Working Paper

Toward data-driven many-body simulations of biomolecules in solution: N-methyl acetamide as a proxy for the protein backbone

Ruihan Zhou, Marc Riera, Francesco Paesani

Version 2 posted 29 June 2023

501

Downloads

Theoretical and Computational Chemistry

Working Paper

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Saswata Dasgupta, Eleftherios Lambros, John Perdew, Francesco Paesani

Version 3 posted 05 October 2021

798

Downloads

Materials Chemistry

Working Paper

Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66

Hilliary O. Frank, Francesco Paesani

Version 2 posted 13 February 2024

927

Downloads

Theoretical and Computational Chemistry

Working Paper

Many-body interactions and deep neural network potentials for water

Yaoguang Zhai, Richa Rashmi, Etienne Palos, Francesco Paesani

Version 1 posted 21 March 2024

512

Downloads

Materials Chemistry

Working Paper

Structure-Activity Relationships in Ether-Functionalized Solid-State Metal-Organic Framework Electrolytes

Anthony Mu, Vibhu Vardhan Singh, Hyunyong Kim, Dong Ju Lee, Namseo Kim, Christian Ruff, Aaron Levy, Thomas Young, Francesco Paesani, Seth Cohen, Tod Pascal, Zheng Chen

Version 2 posted 01 November 2024

371

Downloads

Physical Chemistry

Working Paper

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

Richa Rashmi, Francesco Paesani

Version 2 posted 31 December 2024

459

Downloads

Refine Search

52 results in Francesco Paesani in Authors: Francesco Paesani

Molecular insights into the influence of ions on water structure. I. Alkali metal ions in solution

Water Capture Mechanisms at Zeolitic Imidazolate Framework Interfaces

MB-pol(2023): Sub-chemical accuracy for water simulations from the gas to the liquid phase

A “short blanket” dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions?

Toward data-driven many-body simulations of biomolecules in solution: N-methyl acetamide as a proxy for the protein backbone

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66

Many-body interactions and deep neural network potentials for water

Structure-Activity Relationships in Ether-Functionalized Solid-State Metal-Organic Framework Electrolytes

Dissecting the Molecular Structure of the Air/Ice Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

52 results in Authors: Francesco Paesani