Modeling interfaces between solids: Application to Li battery materials von Lepley, N. D., Holzwarth, N. A. W.

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Updated comments on projector augmented wave (PAW) implementations within various electronic structure code packages von Holzwarth, N.A.W.

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Fast Lithium Ion Conduction in Li2SnS3: Synthesis, Physicochemical Characterization, and Electronic Structure von Brant, Jacilynn A, Massi, Danielle M, Holzwarth, N. A. W, MacNeil, Joseph H, Douvalis, Alexios P, Bakas, Thomas, Martin, Steve W, Gross, Michael D, Aitken, Jennifer A

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Li14P2O3N6 and Li7PN4: Computational study of two nitrogen rich crystalline LiPON electrolyte materials von Al-Qawasmeh, Ahmad, Holzwarth, N.A.W.

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A new crystalline LiPON electrolyte: Synthesis, properties, and electronic structure von Senevirathne, Keerthi, Day, Cynthia S., Gross, Michael D., Lachgar, Abdessadek, Holzwarth, N.A.W.

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Structural and electrolyte properties of Li4P2S6 von Hood, Zachary D., Kates, Cameron, Kirkham, Melanie, Adhikari, Shiba, Liang, Chengdu, Holzwarth, N.A.W.

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Continuity of phonon dispersion curves in layered ionic materials von Li, Yan, Kerr, W C, Holzwarth, N A W

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Computer modeling of lithium phosphate and thiophosphate electrolyte materials von Holzwarth, N.A.W., Lepley, N.D., Du, Yaojun A.

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Analysis of the statistical and convergence properties of ionic transport coefficients with application to the solid electrolyte Li2OHCl von Howard, Jason David, Holzwarth, N.A.W.

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Computational Investigation of the Electrolyte Properties of Li12P3N9 and Its High Pressure Polymorph Li4PN3 through First-Principles Simulations von Al-Qawasmeh, Ahmad, Obeidat, Abdalla, Shukri, Abdullah Atef, Holzwarth, N. A. W.

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EPAW-1.0 code for evolutionary optimization of PAW datasets especially for high-pressure applications von Sarkar, Kanchan, Holzwarth, N.A.W., Wentzcovitch, R.M.

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First principles investigation of the structural and electrochemical properties of Na4P2S6 and Li4P2S6 von Rush, Larry E., Holzwarth, N.A.W.

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First-principles study of LiPON and related solid electrolytes von Du, Yaojun A., Holzwarth, N. A. W.

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Computer Modeling of Crystalline Electrolytes: Lithium Thiophosphates and Phosphates von Lepley, N. D., Holzwarth, N. A. W.

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Evolutionary optimization of PAW data-sets for accurate high pressure simulations von Sarkar, Kanchan, Topsakal, Mehmet, Holzwarth, N.A.W., Wentzcovitch, Renata M.

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A Projector Augmented Wave (PAW) code for electronic structure calculations, Part I: atompaw for generating atom-centered functions von Holzwarth, N.A.W., Tackett, A.R., Matthews, G.E.

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Electronic structure packages: Two implementations of the projector augmented wave (PAW) formalism von Torrent, Marc, Holzwarth, N.A.W., Jollet, François, Harris, David, Lepley, Nicholas, Xu, Xiao

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Cu2ZnSnSxO4−x and Cu2ZnSnSxSe4−x: First principles simulations of optimal alloy configurations and their energies von Dun Chaochao, Holzwarth N A W, Li, Yuan, Huang Wenxiao, Carroll, David L

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Computational study of Li 3 BO 3 and Li 3 BN 2 II: Stability analysis of pure phases and of model interfaces with Li anodes von Li, Yan, Hood, Zachary D., Holzwarth, N. A. W.

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Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals von Xu, Xiao, Holzwarth, N A. W.

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