1.8k citations · 2.7k across the 9 of their papers we have counts for
11 papers
Democratizing Atomistic Simulation Workflows for the AI Era with the Quantum Accelerator
Andrew S. Rosen, Naisargi Goyal, Brad Ayers +25
We present the Quantum Accelerator (QuAcc), an open-source workflow library for atomistic simulations with an emphasis on quantum-mechanical calculations. QuAcc provides predefined…
From structure mining to unsupervised exploration of atomic octahedral networks
R. Patrick Xian, Ryan J. Morelock, Ido Hadar +2
Understanding the spatial arrangements of atom-centered coordination octahedra is crucial for relating structures to properties for many materials families. Traditional case-by-cas…
Alloying behavior of wide band gap alkaline-earth chalcogenides
Samantha L. Millican, Jacob M. Clary, Christopher J. Bartel +3
Alloying is a powerful tool for tuning materials that facilitates the targeted design of desirable properties for a variety of applications. In this work, we provide a comprehensiv…
The role of decomposition reactions in assessing first-principles predictions of solid stability
Christopher J. Bartel, Alan W. Weimer, Stephan Lany +2
The performance of density functional theory (DFT) approximations for predicting materials thermodynamics is typically assessed by comparing calculated and experimentally determine…
Physical descriptor for the Gibbs energy of inorganic crystalline solids and temperature-dependent materials chemistry
Christopher J. Bartel, Samantha L. Millican, Ann M. Deml +7
The Gibbs energy, G, determines the equilibrium conditions of chemical reactions and materials stability. Despite this fundamental and ubiquitous role, G has been tabulated for onl…
New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides
Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith +4
Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for many applications including photovoltaics an…
Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis
Vladan Stevanovic, Ryan Trottier, Felix Therrien +3
To extend rational materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of their lifetimes is essential. Motivated by the early wor…
Role of Pyridine as a Biomimetic Organo-Hydride for Homogeneous Reduction of CO2 to Methanol
Chern-Hooi Lim, Aaron M. Holder, James T. Hynes +1
We use quantum chemical calculations to elucidate a viable homogeneous mechanism for pyridine-catalyzed reduction of CO2 to methanol. In the first component of the catalytic cycle,…
Charge Storage in Cation Incorporated α-MnO2
Matthias J. Young, Aaron M. Holder, Steven M. George +1
Electrochemical supercapacitors utilizing α-MnO2 offer the possibility of both high power density and high energy density. Unfortunately, the mechanism of electrochemical charge st…
Bulk and Surface Tunneling Hydrogen Defects in Alumina
Aaron M. Holder, Kevin D. Osborn, C. J. Lobb +1
We perform ab initio calculations of hydrogen-based tunneling defects in alumina to identify deleterious two-level systems (TLS) in superconducting qubits. The defects analyzed inc…
First-principles calculation of intrinsic defect formation volumes in silicon
Scott A. Centoni, Babak Sadigh, George H. Gilmer +3
We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in ea…