22 citations · 62 across the 13 of their papers we have counts for
10 papers · 1 filter
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…
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…
Open-shell Tensor Hypercontraction
Tingting Zhao, Megan Simons, Devin A. Matthews
The extension of least-squares tensor hypercontracted second- and third-order Møller-Plessett perturbation theory (LS-THC-MP2 and LS-THC-MP3) to open-shell systems is an important…
Transition moments for STEOM-CCSD with core triples
Megan Simons, Devin A. Matthews
Similarity transformed equation-of-motion coupled cluster theory (STEOM-CC) is an alternative approach to equation-of-motion coupled cluster theory for excited states (EOMEE-CC) wh…
Transition-Potential Coupled Cluster II: Optimization of the Core Orbital Occupation Number
Megan Simons, Devin A. Matthews
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled clus…
Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
Megan Simons, Devin A. Matthews
The phenomenon of orbital relaxation upon excitation of core electrons is a major problem in the linear-response treatment of core-hole spectroscopies. Rather than addressing relax…
Transition-Potential Coupled Cluster
Megan E. Simons, Devin A. Matthews
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, incl…