List of works - Scott Simpson

A Computational Experiment on Single-Walled Carbon Nanotubes

A Computational Investigation of a Molecular Switch

Benzene derivatives adsorbed to the Ag(111) surface: Binding sites and electronic structure

scientific article published on 01 March 2015

Charge-Transfer-Induced Magic Cluster Formation of Azaborine Heterocycles on Noble Metal Surfaces

Chiral surface networks of 3-HPLN — A molecular analog of rounded triangle assembly

article published in 2014

Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum

Computational Modeling of the Optical Rotation of Amino Acids: An ‘in Silico’ Experiment for Physical Chemistry

Coverage-Dependent Interactions at the Organics–Metal Interface: Quinonoid Zwitterions on Au(111)

article

Dipole driven bonding schemes of quinonoid zwitterions on surfaces

Effect of BN/CC Isosterism on the Thermodynamics of Surface and Bulk Binding: 1,2-Dihydro-1,2-azaborine vs Benzene

Electrochemical Atomic Force Microscopy and First-Principles Calculations of Ferriprotoporphyrin Adsorption and Polymerization

scientific article published on 14 September 2018

Electronic Structure of Iron Porphyrin Adsorbed to the Pt(111) Surface

scientific article published on 19 December 2016

Identification of polybrominated diphenyl ether metabolites based on calculated boiling points from COSMO-RS, experimental retention times, and mass spectral fragmentation patterns.

scientific article

Kagome-like lattice of π–π stacked 3-hydroxyphenalenone on Cu(111)

scientific article published on 24 June 2014

Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces

Proton transfer in surface-stabilized chiral motifs of croconic acid

scholarly article in Physical Review B, vol. 87 no. 4, January 2013

Rhodizonic Acid on Noble Metals: Surface Reactivity and Coordination Chemistry

Self-assembly of strongly dipolar molecules on metal surfaces