Search Results - "Houchins, Gregory"

Mechanism for Singlet Oxygen Production in Li-Ion and Metal–Air Batteries by Houchins, Gregory, Pande, Vikram, Viswanathan, Venkatasubramanian

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An accurate machine learning calculator for the lithium-graphite system by Babar, Mohammad, Parks, Holden L, Houchins, Gregory, Viswanathan, Venkatasubramanian

“…Machine-learning potentials are accelerating the development of energy materials, especially in identifying phase diagrams and other thermodynamic properties…”
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Towards Ultra Low Cobalt Cathodes: A High Fidelity Computational Phase Search of Layered Li-Ni-Mn-Co Oxides by Houchins, Gregory, Viswanathan, Venkatasubramanian

“…J. Electrochem. Soc. (2020) 167, 070506 Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode…”
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Uncertainty Quantification of First Principles Computational Phase Diagram Predictions of Li-Si System Via Bayesian Sampling by Yuan, Ying, Houchins, Gregory, Guan, Pin-Wen, Viswanathan, Venkatasubramanian

“…In this work, an assessment of the CALPHAD method trained on only density functional theory (DFT) data is performed for the Li-Si binary system, as a case…”
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Uncertainty Quantification of DFT-predicted Finite Temperature Thermodynamic Properties within the Debye Model by Guan, Pinwen, Houchins, Gregory, Viswanathan, Venkatasubramanian

“…J. Chem. Phys. 151, 244702 (2019) Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity…”
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Quantifying Confidence in Density Functional Theory Predicted Magnetic Ground States by Houchins, Gregory, Viswanathan, Venkatasubramanian

“…Phys. Rev. B 96, 134426 (2017) The success of descriptor-based material design relies on eliminating bad candidates and keeping good candidates for further…”
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Spatial dependence of the superexchange interactions for transition-metal trimers in graphene by Crook, Charles B, Houchins, Gregory, Zhu, Jian-Xin, Balatsky, Alexander V, Constantin, Costel, Haraldsen, Jason T

“…Journal of Applied Physics 123, 013903 (2018) This study examines the magnetic interactions between spatially-variable manganese and chromium trimers…”
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Voltage-dependent spin flip in magnetically-substituted graphene nanoribbons: Toward the realization of graphene-based spintronic devices by Houchins, Gregory, Crook, Charles B, Zhu, Jian-Xin, Balatsky, Alexander V, Haraldsen, Jason T

“…Phys. Rev. B 95, 155450 (2017) We examine the possibility of using graphene nanoribbons (GNRs) with directly substituted chromium atoms as spintronic device…”
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