Publications
NEXT Multielectron Redox and Insulator-to-Metal Transition upon Lithium Insertion in the Fast-Charging, Wadsley-Roth Phase PNb9O25." Chemistry of Materials 32 (2020).
"The evolving landscape for alloy design." MRS Bulletin 44, no. 4 (2019).
"Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations." physical Review B 82 (2010): 125416.
"Lithium diffusion in graphitic carbon." The journal of physical chemistry letters 1 (2010): 1176-1180.
"Origins of phase separation in thermoelectric (Ti, Zr, Hf) NiSn half-Heusler alloys from first principles." Journal of Materials Chemistry A 4 (2016): 13949-13956.
"Phase separation of full-Heusler nanostructures in half-Heusler thermoelectrics and vibrational properties from first-principles calculations." Physical Review B 92 (2015): 174102.
"Connecting the Simpler Structures to Topologically Close-Packed Phases." Physical Review Letters 121 (2018).
"Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys." NPJ Computational Materials 6 (2020): 80.
"First-principles investigation of phase stability in the Mg-Sc binary alloy." Physical Review B 95 (2017): 214107.
"Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions." Physical Review B 96 (2017): 134204.
"A unified description of ordering in HCP Mg-RE alloys." Acta Materialia 124 (2017): 620-632.
"Machine-learning the configurational energy of multicomponent crystalline solids." npj Computational Materials 4 (2018).
"Toward an understanding of deformation mechanisms in metallic lithium and sodium from first principles." Chemistry of Materials (2019).
"Crystallography, thermodynamics and phase transitions in refractory binary alloys." Acta Materialia 200 (2020).
"On the early stages of precipitation in dilute Mg–Nd alloys." Acta Materialia 108 (2016): 367-379.
"Li conductivity in Li x MPO 4 (M= Mn, Fe, Co, Ni) olivine materials." Electrochemical and solid-state letters 7 (2004): A30-A32.
"Ab initio study of sodium ordering in Na 0.75 Co O 2 and its relation to Co 3+/ Co 4+ charge ordering." Physical Review B 72 (2005): 172103.
"Ionic conduction in cubic Na3TiP3O9N, a secondary Na-ion battery cathode with extremely low volume change." Chemistry of Materials 26 (2014): 3295-3305.
"A Joint Theoretical and Experimental Study of Phase Equilibria and Evolution in Pt-Doped Calcium Titanate under Redox Conditions." Chemistry of Materials 27 (2015): 18-28.
"Influence of plastic deformation on the magnetic properties of Heusler MnAu2Al." Physical Review Materials 5 (2021).
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"Revisiting the charge compensation mechanisms in LiNi0.8Co0.2-yAlyO2 systems." Materials Horizons (2019).
"Distinction between Intrinsic and X-ray-Induced Oxidized Oxygen States in Li-Rich 3d Layered Oxides and LiAlO2." Journal of Physical Chemistry C 123, no. 21 (2019).
"Controlling the Electrochemical Properties of Spinel Intercalation Compounds." ACS Applied Energy Materials (2018).
"First-Principles Study of Spinel MgTiS2 as a Cathode Material." Chemistry of Materials (2018).
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