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cond-mat.mtrl-sci2016★ 121 cited
MPInterfaces: A Materials Project based Python Tool for High-Throughput Computational Screening of Interfacial Systems
Kiran Mathew, Arunima K. Singh, Joshua J. Gabriel +5
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The fr…
cond-mat.mtrl-sci2016
Implicit self-consistent electrolyte model in plane-wave density-functional theory
Kiran Mathew, V. S. Chaitanya Kolluru, Srinidhi Mula +2
The ab-initio computational treatment of electrochemical systems requires an appropriate treatment of the solid/liquid interfaces. A fully quantum mechanical treatment of the inter…