Magnesium-and intermetallic alloys-based hydrides for energy storage: modelling, synthesis and properties L Pasquini, K Sakaki, E Akiba, MD Allendorf, E Alvares, JR Ares, D Babai, ...
Progress in energy 4 (3), 032007, 2022
80 2022 EPFR formation from phenol adsorption on Al MC Patterson, ND Keilbart, LW Kiruri, CA Thibodeaux, S Lomnicki, ...
Chemical physics 422, 277-282, 2013
67 2013 Quantum-continuum simulation of the electrochemical response of pseudocapacitor electrodes under realistic conditions N Keilbart, Y Okada, A Feehan, S Higai, I Dabo
Physical Review B 95 (11), 115423, 2017
36 2017 Hydriding of titanium: Recent trends and perspectives in advanced characterization and multiscale modeling Y Zhu, TW Heo, JN Rodriguez, PK Weber, R Shi, BJ Baer, FF Morgado, ...
Current Opinion in Solid State and Materials Science 26 (6), 101020, 2022
33 2022 Efficient and interpretable graph network representation for angle-dependent properties applied to optical spectroscopy T Hsu, TA Pham, N Keilbart, S Weitzner, J Chapman, P Xiao, SR Qiu, ...
npj Computational Materials 8 (1), 151, 2022
22 2022 Predicting the pseudocapacitive windows for MXene electrodes with voltage-dependent cluster expansion models JM Goff, F Marques dos Santos Vieira, ND Keilbart, Y Okada, I Dabo
ACS Applied Energy Materials 4 (4), 3151-3159, 2021
12 2021 Probing the pseudocapacitance and energy-storage performance of RuO N Keilbart, Y Okada, I Dabo
Physical Review Materials 3 (8), 085405, 2019
12 2019 Topological Control of Water Reactivity on Glass Surfaces: Evidence of a Chemically Stable Intermediate Phase CJ Wilkinson, K Doss, SH Hahn, N Keilbart, AR Potter, NJ Smith, I Dabo, ...
The Journal of Physical Chemistry Letters 10 (14), 3955-3960, 2019
12 2019 Transformations of Ti-5Al-5V-5Cr-3Mo powder due to reuse in laser powder bed fusion: A surface analytical approach ST Sen-Britain, ND Keilbart, KE Kweon, TA Pham, CA Orme, BC Wood, ...
Applied Surface Science 564, 150433, 2021
9 2021 MXene Electrode Materials for Electrochemical Energy Storage: First-Principles and Grand Canonical Monte Carlo Simulations Y Okada, N Keilbart, JM Goff, S Higai, K Shiratsuyu, I Dabo
MRS Advances, 1-9, 2019
9 2019 Influence of near-surface oxide layers on TiFe hydrogenation: mechanistic insights and implications for hydrogen storage applications A Santhosh, SY Kang, N Keilbart, BC Wood, T Klassen, P Jerabek, ...
Journal of Materials Chemistry A 11 (35), 18776-18789, 2023
6 2023 Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration J Chapman, KE Kweon, Y Zhu, K Bushick, LBB Aji, CA Colla, H Mason, ...
Journal of Materials Chemistry A 11 (16), 8670-8683, 2023
6 2023 Koopmans-compliant self-interaction corrections N Poilvert, G Borghi, NL Nguyen, ND Keilbart, K Wang, I Dabo
Advances in Atomic, Molecular, and Optical Physics 64, 105-127, 2015
5 2015 Efficient, interpretable atomistic graph neural network representation for angle-dependent properties and its application to optical spectroscopy prediction T Hsu, N Keilbart, S Weitzner, J Chapman, P Xiao, TA Pham, SR Qiu, ...
arXiv e-prints, arXiv: 2109.11576, 2021
4 2021 Using DFTB to Model Photocatalytic Anatase–Rutile TiO2 Nanocrystalline Interfaces and Their Band Alignment VK Gupta, B Aradi, K Kweon, N Keilbart, N Goldman, T Frauenheim, ...
Journal of Chemical Theory and Computation 17 (8), 5239-5247, 2021
4 2021 First-principles study and experimental characterization of metal incorporation in germanium telluride KA Cooley, N Keilbart, JG Champlain, LB Ruppalt, TN Walter, I Dabo, ...
Journal of Applied Physics 128 (22), 2020
4 2020 Efficient, interpretable graph neural network representation for angle-dependent properties and its application to optical spectroscopy T Hsu, TA Pham, N Keilbart, S Weitzner, J Chapman, P Xiao, SR Qiu, ...
arXiv preprint arXiv:2109.11576, 2021
2 2021 Understanding the Pseudocapacitive Behavior of RuO ND Keilbart, I Dabo
ECS Meeting Abstracts, 2206-2206, 2016
2 2016 Active Learning Enables Extrapolation in Molecular Generative Models ER Antoniuk, P Li, N Keilbart, S Weitzner, B Kailkhura, AM Hiszpanski
arXiv preprint arXiv:2501.02059, 2025
2025 AiiDA-INQ plugin ND Keilbart
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States), 2024
2024 