Publications

C. Du, H.S. Kim, S.C. Warren. Efficient perturbations for basin hopping in amorphous glasses. arxiv, (2026).

• software
• monte carlo

H.S. Kim, M.G. Boebinger, S.C. Warren. Spatially Resolved Pair Distribution Functions from 4D-STEM Total Scattering Across Metal Oxide Interfaces. Microscopy and Microanalysis, (2026), 32, ozag053.052.

• STEM
• diffraction
• hybrid reverse monte carlo

S.M. Weaver, S.C. Warren. BaderKit: A Python Package for Grid-based Bader Charge Analysis. Journal of Open Source Software, (2026), 11, 9943.

• software
• dft
• electronic structure

K.M. Ehrhardt, J.D. Sundberg, S.C. Warren. pyHRMC: Hybrid Reverse Monte Carlo for Electron Total Scattering. Journal of Computational Chemistry, (2026), 47, e70306.

• TEM
• software
• diffraction
• 3D atomistic structure

K.M. Ehrhardt, J.M. Coleman, Y. Gu, H.S. Kim, C.L. Donley, S.C. Warren. Freestanding 2D Glasses by Atomic Layer Deposition. ACS Appl. Mat. Interf., (2025), 17, 20042-20050.

• 2D materials
• TEM
• amorphous
• ALD

S.M. Weaver, M.G. Lanetti, C.C. Slamowitz, R.C. Radomsky, S.C. Warren. Assessing Dimensionality in Electrides. J. Phys. Chem. C., (2025), 129, 3211-3217.

• electride
• DFT
• computation

D.A. Peterson, T.W. Farnsworth, A.H. Woomer, Z.S. Fishman, S.H. Shapiro, R.C. Radomsky, E.A. Barron, J.R. Thompson, S.C. Warren. Generalized Assembly of Semiconductor−Molecule Superlattices. Chem. Mater., (2024), 37, 119-128.

• self-assembly
• quantum-confined
• theory
• experiment

S.M. Weaver, J.D. Sundberg, C.C. Slamowitz, R.C. Radomsky, M.G. Lanetti, L.M. McRae, S.C. Warren. Counting electrons in electrides. J. Am. Chem. Soc., (2023), 145, 26472-26476.

• high-throughput
• oxidation state
• Computational tools

D. McTaggart, S.C. Warren, O. Clemens. Reconsidering Anode Materials for Fluoride-Ion Batteries–The Unexpected Roles of Carbide Formation. ChemSusChem, (2023), 16, e202300486.

• computation
• Fluoride-ion batteries
• anodes

D.H. McTaggart, J.D. Sundberg, L.M. McRae, S.C. Warren. Assessing ternary materials for fluoride-ion batteries. Scientific Data, (2023), 10, 90.

• fluoride-ion battery
• materials informatics
• electrochemistry

J. D. Sundberg, S. S. Benjamin, L. A. McRae, & S. C. Warren. Simmate: a framework for materials science. Journal of Open Source Software, (2022), 7, 4364.

• high-throughput
• software
• automation

L.M. McRae, R.C. Radomsky, J.T. Pawlik, D.L. Druffel, J.D. Sundberg, M.G. Lanetti, C.L. Donley, K.L. White, S.C. Warren. Sc2C, a 2D semiconducting electride. J. Am. Chem. Soc., (2022), 24, 10862–10869.

• batteries
• synthesis
• electrides
• DFT

J.D. Sundberg, D.L. Druffel, L.M. McRae, M.G. Lanetti, J.T. Pawlik, S.C. Warren. High-throughput discovery of fluoride-ion conductors via a decoupled, dynamic, and iterative (DDI) framework. npj Computational Materials, (2022), 8, 106.

• batteries
• computation
• high-throughput

S. C. Warren, J. D. Sundberg. Fluoride-ion conductors and their use in fluoride-ion batteries. U.S. Patent Application, (2022), 1-22.

• fluoride-ion batteries
• Patent
• computation

K.M. Ehrhardt, R.C. Radomsky, S.C. Warren. Quantifying the local structure of nanocrystals, glasses, and interfaces using TEM-based diffraction. Chem. Mater., (2021), 33, 8990–9011.

• review
• TEM
• microscopy
• amorphous materials

S.C. Warren, D.L. Druffel, J. Pawlik, A.H. Woomer, Q. Xu, K. Omichi, C. Brooks. Metal Carbides and Metal Nitrides for a Fluoride Ion Battery. US Patent App., (2021), US20210151755A1, 1-49.

• batteries
• intercalation
• electride
• fluoride

M. Stark, J. Cheng, H. Kim, K. Kuntz, and S. Warren. Electrolyte-Free Spectroscopy and Imaging of Graphite Intercalation. Small, (2021), 17, 2004823-.

• batteries
• imaging
• intercalation

L. McRae, R. Radomsky, J. Pawlik, D. Druffel, J. Sundberg, M. Lanetti, C. Donley, K. White, S. Warren. Design of semiconducting electrides via electron-metal hybridization: the case of Sc2C. ChemRxiv, (2021), 1, 2004823.

• batteries
• synthesis
• electrides
• DFT

S. Warren, D.L. Druffel, K.L. Kuntz, A.H. Woomer, J. Hu. Electrides, articles, and methods of making the same. US Patent Application, (2020), US20200165130A1, 1-30.

• electrides
• 2D materials

J. Custer, J. Low, D. Hill, T. Teitsworth, J. Christesen, C. McKinney, J. McBride, M. Brooke, S. Warren, J. Cahoon. Ratcheting quasi-ballistic electrons in silicon geometric diodes at room temperature. Science, (2020), 368, 177-180.

• electron transfer
• nanoelectronics

D. Druffel, J. Pawlik, J. Sundberg, L. McRae, M. Lanetti, S. Warren. First-Principles Prediction of Electrochemical Electron–Anion Exchange: Ion Insertion without Redox. J. Phys. Chem. Lett., (2020), 11, 9210-9214.

• batteries
• electrides
• DFT

D. Druffel, M. Lanetti, J. Sundberg, J. Pawlik, M. Stark, C. Donley, L. McRae, K. Scott, and S. Warren. Synthesis and Electronic Structure of a 3D Crystalline Stack of MXene-Like Sheets. Chem. Mater., (2019), 31, 9788-9796.

• batteries
• synthesis
• DFT
• 2D materials

M. Stark, K. Kuntz, S. Martens, S. Warren. Intercalation of Layered Materials from Bulk to 2D. Advanced Materials, (2019), 31, 1808213.

• batteries
• intercalation
• 2D materials
• review

A. Woomer, D. Druffel, J. Sundberg, J. Pawlik, and S. Warren*. Bonding in 2D Donor–Acceptor Heterostructures. J. Am. Chem. Soc., (2019), 141, 10300-10308.

• batteries
• electrides
• DFT
• electrenes