Publications by authors named "Thomas L Beck"

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Consequences of the failure of equipartition for the - behavior of liquid water and the hydration free energy components of a small protein.
Dilipkumar N Asthagiri, Arjun Valiya Parambathu, Thomas L Beck

Chem Sci· April 2025

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Structural biology in the age of X-ray free-electron lasers and exascale computing.
Sandra Mous, Frédéric Poitevin, Mark S Hunter, Dilipkumar N Asthagiri, Thomas L Beck

Curr Opin Struct Biol· June 2024

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All-Atom Biomolecular Simulation in the Exascale Era.
Thomas L Beck, Paolo Carloni, Dilipkumar N Asthagiri

J Chem Theory Comput· March 2024

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MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition.
Dilipkumar N Asthagiri, Thomas L Beck

J Chem Theory Comput· January 2024

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A novel inclusion complex of oxybenzone with -methylresorcin[4]arene deters skin permeation.
Xu Kang, Andrew Eisenhart, Ajaz Ahmad Dar, Ramana Reddy Mittapalli, Alexander Greenwood, Thomas L Beck

RSC Adv· August 2023

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Assessment of a host-guest interaction in a bilayer membrane model.
Harshita Kumari, Saeedeh Negin, Andrew Eisenhart, Mohit B Patel, Thomas L Beck

RSC Adv· November 2022

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Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics.
Yu Shi, Stephen T Lam, Thomas L Beck

Chem Sci· July 2022

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Specific Ion Solvation and Pairing Effects in Glycerol Carbonate.
Andrew E Eisenhart, Thomas L Beck

J Phys Chem B· December 2021

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Condensed Phase Water Molecular Multipole Moments from Deep Neural Network Models Trained on Simulation Data.
Yu Shi, Carrie C Doyle, Thomas L Beck

J Phys Chem Lett· October 2021

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Tribute to Lawrence R. Pratt.
Henry S Ashbaugh, Dilipkumar Asthagiri, Thomas L Beck, Susan B Rempe

J Phys Chem B· May 2021

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Quantum Simulations of Hydrogen Bonding Effects in Glycerol Carbonate Electrolyte Solutions.
Andrew E Eisenhart, Thomas L Beck

J Phys Chem B· March 2021

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Absolute ion hydration free energy scale and the surface potential of water via quantum simulation.
Yu Shi, Thomas L Beck

Proc Natl Acad Sci U S A· December 2020

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Investigating partitioning of free macrocycle bound guest into a model POPC lipid bilayer.
Harshita Kumari, Andrew Eisenhart, Jinnipha Pajoubpong, Frank Heinrich, Thomas L Beck

RSC Adv· April 2020

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The Importance of the Water Molecular Quadrupole for Estimating Interfacial Potential Shifts Acting on Ions Near the Liquid-Vapor Interface.
Carrie C Doyle, Yu Shi, Thomas L Beck

J Phys Chem B· April 2019

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Bowl-in-bowl complex formation with mixed sized calixarenes: adaptivity towards guest binding.
Arnab Dawn, Andrew Eisenhart, Marzieh Mirzamani, Thomas L Beck, Harshita Kumari

Chem Commun (Camb)· June 2018

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Re-examining the tetraphenyl-arsonium/tetraphenyl-borate (TATB) hypothesis for single-ion solvation free energies.
Travis P Pollard, Thomas L Beck

J Chem Phys· June 2018

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Structure and polarization near the Li ion in ethylene and propylene carbonates.
Travis P Pollard, Thomas L Beck

J Chem Phys· October 2017

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Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate.
Ayse Arslanargin, August Powers, Thomas L Beck, Steven W Rick

J Phys Chem B· March 2016

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Free Energies of Ion Binding in the Bacterial CLC-ec1 Chloride Transporter with Implications for the Transport Mechanism and Selectivity.
Zhihong Chen, Thomas L Beck

J Phys Chem B· March 2016

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A real-space stochastic density matrix approach for density functional electronic structure.
Thomas L Beck

Phys Chem Chem Phys· December 2015

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The thermodynamics of proton hydration and the electrochemical surface potential of water.
Travis P Pollard, Thomas L Beck

J Chem Phys· November 2014

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Quasichemical analysis of the cluster-pair approximation for the thermodynamics of proton hydration.
Travis Pollard, Thomas L Beck

J Chem Phys· June 2014

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Length scales and interfacial potentials in ion hydration.
Yu Shi, Thomas L Beck

J Chem Phys· July 2013

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Free energy partitioning analysis of the driving forces that determine ion density profiles near the water liquid-vapor interface.
Ayse Arslanargin, Thomas L Beck

J Chem Phys· March 2012

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An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics.
David M Rogers, Thomas L Beck, Susan B Rempe

J Stat Phys· October 2011

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