K
Kendra Letchworth-Weaver
Researcher at Argonne National Laboratory
Publications - 22
Citations - 2780
Kendra Letchworth-Weaver is an academic researcher from Argonne National Laboratory. The author has contributed to research in topics: Solvation & Implicit solvation. The author has an hindex of 15, co-authored 22 publications receiving 1930 citations. Previous affiliations of Kendra Letchworth-Weaver include James Madison University & University of Chicago.
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Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways.
Kiran Mathew,Ravishankar Sundararaman,Kendra Letchworth-Weaver,Tomas Arias,Richard G. Hennig +4 more
TL;DR: This work implements an implicit solvation model that has a firm theoretical foundation into the widely used density-functional code Vienna ab initio Software Package and finds that solvation reduces the surface energies of the nanocrystals and increases the energy barrier of the SN2 reaction.
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Joint density functional theory of the electrode-electrolyte interface: Application to fixed electrode potentials, interfacial capacitances, and potentials of zero charge
TL;DR: In this article, the authors explore the use of joint density functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical systems.
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JDFTx: software for joint density-functional theory
Ravishankar Sundararaman,Kendra Letchworth-Weaver,Kathleen A. Schwarz,Deniz Gunceler,Yalcin Ozhabes,Tomas Arias +5 more
TL;DR: Joint density-functional theory (JDFT) as discussed by the authors is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms.
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The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
Deniz Gunceler,Kendra Letchworth-Weaver,Ravishankar Sundararaman,Kathleen A. Schwarz,Tomas Arias +4 more
TL;DR: In this paper, a nonlinear dielectric and ionic response of solvent environments within the framework of joint density-functional theory, with precisely the same optimizable parameters as conventional polarizable continuum models, is presented.
Journal ArticleDOI
The importance of nonlinear fluid response in joint density-functional theory studies of battery systems
Deniz Gunceler,Kendra Letchworth-Weaver,Ravishankar Sundararaman,Kathleen A. Schwarz,Tomas Arias +4 more
TL;DR: In this paper, a nonlinear dielectric and ionic response of solvent environments within the framework of joint density-functional theory is presented, with precisely the same optimizable parameters as conventional polarizable continuum models.