Scott Simpson

9PUBLICATIONS
15CO-AUTHORS
Theoretical quantum chemistryNonlinear optics and spectroscopyPolymerisation mechanismsRadiation and matterMain group metal chemistry
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Publications (9)

|Jun 22, 2026
Tools for Understanding Molecular Orbital Interactions of Molecules on SurfacesDensity Functional Theory Calculations of H2 Adsorbed on Cu(111) and Pd/Cu(111).

|Apr 29, 2026
A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum Mechanical Methods.

|Oct 31, 2025
On-Surface Photodissociation Control within Magic-Sized Nanoclusters by Halogen Bonding.

Daniel P Miller, Cord Bertram, Ishita Kemeny

|Sep 15, 2025
Experimental Determination of pK a for 10 PFAS, Mono‑, Di‑, and Trifluoroacetic Acid by 19F‑NMR.

Damalka Balasuryia, Aina Queral-Beltran, Tristan Vick

|May 19, 2025
Density Functional Theory Investigation of Simple N-Heterocyclic Carbenes Adsorbed on the Pd/Cu(111) Single-Atom Alloy Surface.

Scott M Simpson

|Nov 08, 2024
Trigonal bipyramidal or square planar? Density functional theory calculations of iron bis(dithiolene) N-heterocyclic carbene complexes.

Katherine Merkel, Alyssa V B Santos, Scott Simpson

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Frequent Collaborators

2 joint publications

Daniel P Miller

2 joint publications

Eva Zurek

2 joint publications

Carla Ng

2 joint publications

Diana S Aga