Mark Asta

A foundation model for atomistic materials chemistry

Accelerated data-driven materials science with the Materials Project

Atomate2: modular workflows for materials science

Complex Structure of Molten FLiBe (2 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"> <mml:mrow> <mml:mi>Li</mml:mi> <mml:mi mathvariant="normal">F</mml:mi> </mml:mrow> </mml:math> – <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="scroll"> <mml:mrow> <mml:mi>Be</mml:mi> <mml:mi mathvariant="normal">F</mml:mi> </mml:mrow> </mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" overflow="s

One dimensional wormhole corrosion in metals

Atomistic simulations of dislocation mobility in refractory high-entropy alloys and the effect of chemical short-range order

Lattice Dynamics and Optoelectronic Properties of Vacancy-Ordered Double Perovskite Cs₂TeX₆ (X = Cl^–, Br^–, I^–) Single Crystals

Universal nature of the saddle states of structural excitations in metallic glasses

Evaluating the effects of pillar shape and gallium ion beam damage on the mechanical properties of single crystal aluminum nanopillars

4D-STEM Imaging of nanostructural heterogeneities in Ni-20Cr after corrosion in molten salt

Matminer: An open source toolkit for materials data mining

Dipolar cations confer defect tolerance in wide-bandgap metal halide perovskites

Spatial correlation of elastic heterogeneity tunes the deformation behavior of metallic glasses

Electron transport and visible light absorption in a plasmonic photocatalyst based on strontium niobate

A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds

Universal structural parameter to quantitatively predict metallic glass properties

Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning

YCuTe₂: a member of a new class of thermoelectric materials with CuTe₄-based layered structure

U(<scp>v</scp>) in metal uranates: a combined experimental and theoretical study of MgUO₄, CrUO₄, and FeUO₄

Charting the complete elastic properties of inorganic crystalline compounds

Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids

Computational and experimental investigation of TmAgTe₂and XYZ₂compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening

Computational Investigation of Electron Small Polarons in α-MoO₃

A Combined Experimental–Computational Investigation of Methane Adsorption and Selectivity in a Series of Isoreticular Zeolitic Imidazolate Frameworks

Ruthenia-Based Electrochemical Supercapacitors: Insights from First-Principles Calculations

Cerium Substitution in Yttrium Iron Garnet: Valence State, Structure, and Energetics

A Combined Experimental-Computational Study on the Effect of Topology on Carbon Dioxide Adsorption in Zeolitic Imidazolate Frameworks

Computational and Experimental Design of Fe-Based Superalloys for Elevated-Temperature Applications

Collaborative Research: Summer School for Integrated Computational Materials Education

2011 GRC Physical Metallurgy

Local Atomic Arrangements and Phase Stability in Ultrathin Metal Alloy Films

Local Atomic Arrangements at Alloy Surfaces