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Molecular Transferability of a Noble-Gas Coordinate for Electronegativity Equalization
Megan Simons, Jonathan Washburn, Elshad Allahyarov
Charge-equilibration models predict how electrons redistribute over a molecule more cheaply than quantum chemistry, and each begins from a table of atomic electronegativities and h…
Finite-Resolution Identifiability and Measurement Design for Molecular Conformer Spectroscopy
Megan Simons, Jonathan Washburn
Conformer assignment is meaningful only when the measurement can distinguish the candidate structures. We formulate conformer spectroscopy as a measurement-model-dependent identifi…
Auditing Haldane Consistency in Reversible Enzyme Kinetics: A Curated Two-Sided Backbone and a Labeled Fold-Error Benchmark
Megan Simons, Jonathan Washburn
Reversible enzyme kinetic constants can be audited through the Haldane relation: the apparent equilibrium constant implied by the rate law should match biochemical thermodynamics u…
A Noble-Gas-Centered Coordinate for Within-Period Atomic Property Trends
Jonathan Washburn, Megan Simons, Elshad Allahyarov
We introduce a single dimensionless landscape function , , on the noble-gas-centred coordinate , and sho…