Publications

Agafonov, A., Pineda-Romero, N., Witman, M.D., Nassif, V., Vaughan, G.B.M., Lei, L., Ling, S., Grant, D.M., Dornheim, M., Allendorf, M., Stavila, V., Zlotea, C., & Zlotea, C. (2024). Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: From predictions to experimental validation. Acta Materialia, 276. 10.1016/j.actamat.2024.120086

Allendorf, M., Klebanoff, L.E., Stavila, V., el Gabaly, F., Witman, M.D., Horton, R.D., Guan, P., Hui, C.S., Taylor, W.V., Torquato, N.A., Garcia, G.F.H., Foster, M.E., Way, L.E., & Way, L.E. (2024). HyMARC—SNL Activities [Conference Poster]. 10.2172/2540250

Torquato, N.A., Allendorf, M., Stavila, V., Rios, R.N., Hui, C.S., & Hui, C.S. (2024). Heterogenization of Homogeneous Ru and Mn Catalysts for Dehydrogenation of Polyalcohols [Conference Poster]. 10.2172/2566708

Witman, M.D., Guan, P., Way, L., Bartelt, N.C., Ling, S., Grant, D., Zlotea, C., Sahlberg, M., Allendorf, M., Stavila, V., & Stavila, V. (2024). Applications of machine learning in the modeling and discovery of metal-(super)hydrides [Conference Presenation]. 10.2172/2566715

Noell, P., de Zapiain, D.M., Venkatraman, A., Wilson, M.A., Melia, M.A., Katona, R.M., Khan, R.M., Delrio, F.W., Kacher, J., Merrill, L.C., Stavila, V., Allendorf, M., Brown, N.K., & Brown, N.K. (2024). A&L Presentation [Conference Poster]. 10.2172/2563961

Witman, M.D., Bartelt, N.C., Ling, S., Guan, P., Way, L., Allendorf, M., Stavila, V., & Stavila, V. (2024). Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data. Journal of Physical Chemistry Letters, 15(5), pp. 1500-1506. 10.1021/acs.jpclett.3c03369

Allendorf, M. (2023). Hydrogen Materials Advanced Research Consortium (HyMARC): Sandia Technical Effort (FY23 Q4 Report). 10.2172/2430134

Allendorf, M., Klebanoff, L.E., Stavila, V., Witman, M.D., & Witman, M.D. (2023). Assessment of Materials-Based Options for On-Board Hydrogen Storage for Rail Applications. 10.2172/2430141

Abou Taka, A., Foulk, J.W., Cole-Filipiak, N.C., Shivanna, M., Yu, C.J., Feng, P.L., Allendorf, M., Ramasesha, K., Stavila, V., McCaslin, L.M., & McCaslin, L.M. (2023). Comparing the structures and photophysical properties of two charge transfer co-crystals. Physical Chemistry Chemical Physics, 25(40), pp. 27065-27074. 10.1039/d3cp03720g

Witman, M.D., Goyal, A., Lany, S., Guan, P., McDaniel, A.H., Brooks, K., Zlotea, C., Stavila, V., Allendorf, M., & Allendorf, M. (2023). From data-driven modeling to systems level co-design: progress in materials discovery and optimization for hydrogen storage and generation [Conference Presenation]. 10.2172/2430404

Witman, M.D., Ling, S., Wadge, M., Bouzidi, A., Pineda-Romero, N., Clulow, R., Ek, G., Chames, J.M., Allendorf, E.J., Agarwal, S., Allendorf, M., Walker, G.S., Grant, D.M., Sahlberg, M., Zlotea, C., Stavila, V., & Stavila, V. (2023). Towards Pareto optimal high entropy hydrides via data-driven materials discovery. Journal of Materials Chemistry A, 11(29), pp. 15878-15888. 10.1039/d3ta02323k

Allendorf, M., Horton, R.D., Stavila, V., Witman, M.D., & Witman, M.D. (2023). Assessment of tank designs for hydrogen storage on heavy duty vehicles using metal hydrides. 10.2172/2430779

Witman, M.D., Allendorf, M., Stavila, V., McDaniel, A.H., & McDaniel, A.H. (2023). Data driven methods enable rational design of high entropy materials for hydrogen storage (and generation) [Conference Presenation]. 10.2172/2431107

Allendorf, M., Garcia, G.F.H., Guan, P., el Gabaly, F., Horton, R.D., Klebanoff, L.E., Stavila, V., Taylor, W.V., Torquato, N.A., Way, L., Foster, M., & Foster, M. (2023). HyMARC Sandia Activities [Conference Poster]. 10.2172/2431403

Allendorf, M., Stavila, V., & Stavila, V. (2023). Data-driven discovery and optimization of high entropy alloys and their hydrides [Conference Presenation]. 10.2172/2431826

Stavila, V., Reynolds, J.E., Acosta, A.C., Kang, S., Li, S., Lipton, A.S., Schneemann, A., Leick, N., Bhandarkar, A., Reed, C., Horton, R.D., Gennett, T., Wood, B.C., Allendorf, M., & Allendorf, M. (2022). Teaching an Old Reagent New Tricks: Synthesis, Unusual Reactivity, and Solution Dynamics of Borohydride Grignard Compounds. Organometallics, 41(20), pp. 2823-2832. 10.1021/acs.organomet.2c00284

Zhang, L., Allendorf, M., Balderas-Xicohtencatl, R., Broom, D.P., Fanourgakis, G.S., Froudakis, G.E., Gennett, T., Hurst, K.E., Ling, S., Milanese, C., Parilla, P.A., Pontiroli, D., Ricco, M., Shulda, S., Stavila, V., Steriotis, T.A., Webb, C.J., Witman, M.D., Hirscher, M., & Hirscher, M. (2022). Fundamentals of hydrogen storage in nanoporous materials. Progress in Energy, 4(4). https://doi.org/10.1088/2516-1083/ac8d44

Robinson, D.A., Foster, M.E., Bennett, C., Bhandarkar, A., Webster, E.R., Celebi, A., Celebi, N., Fuller, E.J., Stavila, V., Spataru, C.D., Ashby, D.S., Marinella, M., Krishnakumar, R., Allendorf, M., Talin, A.A., & Talin, A.A. (2022). Electrochemically Tunable Mixed Valence Conduction in Ruthenium Hexacyanoruthenate [Conference Presenation]. 10.2172/2005490

Robinson, D.A., Foster, M.E., Bennett, C., Bhandarkar, A., Fuller, E.J., Stavila, V., Spataru, C.D., Krishnakumar, R., Cole-Filipiak, N.C., Schrader, P., Ramasesha, K., Allendorf, M., Talin, A.A., & Talin, A.A. (2022). Proton Tunable Analog Transistor for Low Power Computing. 10.2172/1889340

McCaslin, L.M., Abou Taka, A., Reynolds, J., Cole-Filipiak, N.C., Shivanna, M., Feng, P.L., Tross, J., Allendorf, M., Ramasesha, K., Stavila, V., & Stavila, V. (2022). A Bottom-Up Approach to Rational Design of Crystalline Materials: Investigation of Vibrational and Electronic Coupling in the Photodynamics of Model Organic Co-Crystals [Conference Poster]. 10.2172/2006360

McCaslin, L.M., Abou Taka, A., Reynolds, J., Cole-Filipiak, N.C., Feng, P.L., Shivanna, M., Tross, J., Ramasesha, K., Stavila, V., Allendorf, M., & Allendorf, M. (2022). Investigating the Electronic Structure and Photophysical Properties of a Novel Donor-Acceptor Cocrystal [Conference Presenation]. 10.2172/2004485

Allendorf, M., Madden, D.G., Nolan, N., Rampal, N., Babu, R., Ceren, C., al Shakhs, A., Zhang, S., Rance, G., Perez, J., Casati, N., Cuadrado-Collados, C., O'Sullivan, D., Rice, N., Gennett, T., Parilla, P., Shulda, S., Hurst, K., Stavila, V., … Fairen-Jimenez, D. (2022). Densified HKUST-1 Monoliths as a Route to High Volumetric and Gravimetric Hydrogen Storage Capacity. Journal of the American Chemical Society, 144(30), pp. 13729-13739. https://doi.org/10.1021/jacs.2c04608

Pasquini, L., Sakaki, K., Akiba, E., Allendorf, M., Alvares, E., Ares, J.R., Babai, D., Baricco, M., Bellosta von Colbe, J., Bereznitsky, M., Buckley, C.E., Cho, Y.W., Cuevas, F., de Rango, P., Dematteis, E.M., Denys, R.V., Dornheim, M., Fernandez, J.F., Hariyadi, A., … Yartys, V.A. (2022). Magnesium- and intermetallic alloys-based hydrides for energy storage: Modelling, synthesis and properties. Progress in Energy, 4(3). 10.1088/2516-1083/ac7190

Allendorf, M., Stavila, V., Lotsch, B., Cho, Y., Wood, B., Schneeman, A., & Schneeman, A. (2021). Using Nanoconfinement to Alter Thermodynamics and Kinetics of Metastable Metal Hydrides [Conference Presenation]. 10.2172/2001673

Allendorf, M., Yoon, S., Stavila, V., Mroz, A.M., Bennett, T.D., He, Y., Keen, D.A., Hendon, C.H., So, M.C., Talin, A.A., & Talin, A.A. (2021). From n- To p-Type Material: Effect of Metal Ion on Charge Transport in Metal-Organic Materials. ACS Applied Materials and Interfaces, 13(44), pp. 52055-52062. 10.1021/acsami.1c09130

Allendorf, M., Stavila, V., Duncan, C., Snider, J.L., Reynolds, J.E., el Gabaly, F., Sugar, J.D., Dizdar, C.B., Majzoub, E.H., Schlomberg, H., Lotsch, B.V., Urban, J.J., Wood, B.C., & Wood, B.C. (2021). Reversible Hydrogen Storage by Metastable Hydrides in Functionalized Porous Hosts [Conference Presenation]. 10.2172/1899682

Johnson, T.A., Hertz, K., Allendorf, M., Stavila, V., & Stavila, V. (2021). SNL Hydrogen Program Overview [Presentation]. https://www.osti.gov/biblio/1891444

Allendorf, M. (2021). Effects of Film Properties, Guests and Defects on MOF Electronic Properties [Conference Presenation]. 10.2172/1886168

Williams, E.R., McMahon, P.L., Foulk, J.W., Snider, J.L., Stavila, V., Allendorf, M., Stefik, M., & Stefik, M. (2021). Tailored porous carbons enabled by persistent micelles with glassy cores. Materials Advances, 2(16), pp. 5381-5395. https://doi.org/10.1039/d1ma00146a

Yu, C.J., Foulk, J.W., Foster, M.E., Snider, J., Stavila, V., Allendorf, M., & Allendorf, M. (2021). Ru based homogeneous and heterogeneous catalysts for ethylene glycol (de)hydrogenation [Presentation]. https://www.osti.gov/biblio/1889363

Allendorf, M., Stavila, V., Li, S., Snider, J., Foulk, J.W., el Gabaly, F., Sugar, J.D., Dizdar, B., Majzoub, E., Schlomberg, H., Lotsch, B., Urban, J., Wood, B., & Wood, B. (2021). Reversible Hydrogen Storage by Metastable Hydrides in Functionalized Porous Hosts [Conference Presenation]. 10.2172/1874675

Bennett, C., Robinson, D.A., Xiao, T.P., Melianas, A., Hughart, D.R., Agarwal, S., Fuller, E.J., Li, Y., Salleo, A., Allendorf, M., Talin, A.A., Marinella, M., & Marinella, M. (2021). Effects of Total Ionizing Dose on PEDOT/PSS Organic Memory Devices (Poster) [Conference Poster]. 10.2172/1888965

Allendorf, M., Snider, J.L., Su, J., Verma, P., el Gabaly, F., Sugar, J.D., Chen, L., Chames, J.M., Talin, A.A., Dun, C., Urban, J.J., Stavila, V., Prendergast, D., Somorjai, G.A., & Somorjai, G.A. (2021). Stabilized open metal sites in bimetallic metal-organic framework catalysts for hydrogen production from alcohols. Journal of Materials Chemistry A, 9(17), pp. 10869-10881. 10.1039/d1ta00222h

Allendorf, M. (2021). HyMARC: A Consortium for Advancing Hydrogen Storage Materials [Presentation]. https://www.osti.gov/biblio/1866327

Allendorf, M. (2021). Metal Hydrides for Transportation Applications [Presentation]. https://www.osti.gov/biblio/1884105

Allendorf, M. (2021). Nanopores and Nanoparticles for Hydrogen Transport and Storage [Presentation]. https://www.osti.gov/biblio/1854323

Witman, M.D., Ek, G., Ling, S., Agarwal, S., Wong, J.C., Allendorf, M., Sahlberg, M., Stavila, V., & Stavila, V. (2020). Data-driven discovery of high entropy alloy hydrides with targeted thermodynamic stability [Presentation]. 10.1021/acs.chemmater.1c00647

Witman, M.D., Ling, S., Walker, G., Grant, D., Agarwal, S., Wong, J.C., Ek, G., Sahlberg, M., Stavila, V., Allendorf, M., & Allendorf, M. (2020). Discovering New Hydrogen Storage Materials Using an Empirical Design Principle for Metal Hydrides [Conference Presenation]. 10.2172/1833143

Snider, J., Su, J., Verma, P., el Gabaly, F., Sugar, J.D., Chen, L., Chames, J.M., Stavila, V., Prendergast, D., Somorjai, G., Allendorf, M., & Allendorf, M. (2020). Stabilized Open Metal Sites in Bimetallic Metal-Organic Framework Catalysts for Hydrogen Production from Alcohols [Conference Presenation]. 10.2172/1829962

Witman, M.D., Ling, S., Stavila, V., Wijeratne, P., Furukawa, H., Allendorf, M., & Allendorf, M. (2020). Design principles for the ultimate gas deliverable capacity material: Nonporous to porous deformations without volume change. Molecular Systems Design and Engineering, 5(9), pp. 1491-1503. 10.1039/d0me00122h

Allendorf, M. (2020). The Chemical Goldilocks Challenge for Transport and Storage of Hydrogen [Presentation]. https://www.osti.gov/biblio/1826434

Snider, J., Baker, A., el Gabaly, F., Stavila, V., Allendorf, M., & Allendorf, M. (2020). Challenges and Opportunities for Soft X-ray Characterization of Hydrogen Storage Materials [Conference Presenation]. 10.2172/1831031

Allendorf, M., Fuller, E.J., Robinson, D.A., Stavila, V., Talin, A.A., Spataru, C.D., Maranella, M., Bennett, C., Christopher, A.B., & Christopher, A.B. (2020). Proton-Tunable Analog Transistor Using a Coordination Polymer [Conference Poster]. https://www.osti.gov/biblio/1821080

Schneemann, A., Wan, L.F., Lipton, A.S., Liu, Y.S., Snider, J., Baker, A.A., Sugar, J.D., Spataru, C.D., Guo, J., Autrey, T.S., Jorgensen, M., Jensen, T.R., Wood, B.C., Allendorf, M., Stavila, V., & Stavila, V. (2020). Nanoconfinement of Molecular Magnesium Borohydride Captured in a Bipyridine-Functionalized Metal-Organic Framework. ACS Nano, 14(8), pp. 10294-10304. 10.1021/acsnano.0c03764

Snider, J., Su, J., Verma, P., el Gabaly, F., Sugar, J.D., Chen, L., Chames, J.M., Stavila, V., Prendergast, D., Somorjai, G., Allendorf, M., & Allendorf, M. (2020). Stabilized Open Metal Sites in Bimetallic Metal-Organic Framework Catalysts for Hydrogen Production from Alcohols [Conference Poster]. https://www.osti.gov/biblio/1812457

White, J.L., Strange, N.A., Sugar, J.D., Snider, J., Schneemann, A., Lipton, A.S., Toney, M.F., Allendorf, M., Stavila, V., & Stavila, V. (2020). Melting of Magnesium Borohydride under High Hydrogen Pressure: Thermodynamic Stability and Effects of Nanoconfinement. Chemistry of Materials, 32(13), pp. 5604-5615. 10.1021/acs.chemmater.0c01050

White, J.L., Baker, A.A., Marcus, M.A., Snider, J.L., Wang, T.C., Lee, J.R.I., Allendorf, M., Stavila, V., el Gabaly, F., & el Gabaly, F. (2020). Imaging the Phase Evolution of the Li-N-H Hydrogen Storage System. Advanced Materials Interfaces, 7(7). 10.1002/admi.201901905

White, J.L., Baker, A.A., Marcus, M.A., Snider, J., Wang, T.C., Lee, J.R.I., Kilcoyne, D.A.L., Allendorf, M., Stavila, V., el Gabaly, F., & el Gabaly, F. (2020). The Inside-Outs of Metal Hydride Dehydrogenation: Imaging the Phase Evolution of the Li-N-H Hydrogen Storage System. Advanced Materials Interfaces, 7(7). 10.1002/admi.201901905

Witman, M.D., Ling, S., Schneemann, A., Wijeratne, P., Horton, R.D., Wong, J.C., Stavila, V., Allendorf, M., & Allendorf, M. (2020). Identification of nominally nonporous H2physisorbents via graph theory-based descriptors of MOF flexibility [Conference Poster]. https://www.osti.gov/biblio/1769583

Zhou, X., Spataru, C.D., Stavila, V., Allendorf, M., Kang, S., Heo, T.W., Wood, B., & Wood, B. (2020). Atomistic Simulations of Hydrogen Storage Materials [Conference Poster]. https://www.osti.gov/biblio/1772722