323 citations · 861 across the 26 of their papers we have counts for
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Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
Akash Bajaj, Jon Paul Janet, Heather J. Kulik
The flat plane condition is the union of two exact constraints in electronic structure theory: i) energetic piecewise linearity with fractional electron removal or addition and ii)…
Resolving transition metal chemical space: feature selection for machine learning and structure-property relationships
Jon Paul Janet, Heather J. Kulik
Machine learning (ML) of quantum mechanical properties shows promise for accelerating chemical discovery. For transition metal chemistry where accurate calculations are computation…
Predicting Electronic Structure Properties of Transition Metal Complexes with Neural Networks
Jon Paul Janet, Heather J. Kulik
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and mol…
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
Maria Karelina, Heather J. Kulik
Hybrid quantum mechanical-molecular mechanical (QM/MM) simulations are widely used in enzyme simulation. Over ten convergence studies of QM/MM methods have revealed over the past s…