4 papers · 1 filter
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 , an…
Quantifying the impact of the Tamm-Dancoff approximation on the computed spectra of transition-metal systems
Muhammed A. Dada, Sarah Pak, Matthew N. Ward +2
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electro…