Scott Simpson, Ph.D.

Professor in Chemistry at St. Bonaventure University

Research Expertise

Surface Chemistry

Computational Chemistry

Chemical Education

per-/poly-fluoroalkyl substances

hydrogen storage

Publications

Surface state engineering of molecule–molecule interactions

Physical Chemistry Chemical Physics

Self-assembly of strongly dipolar molecules on metal surfaces

The Journal of Chemical Physics

Dipole driven bonding schemes of quinonoid zwitterions on surfaces

Chemical Communications

Substituted Benzene Derivatives on the Cu(111) Surface

The Journal of Physical Chemistry C

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

The Journal of Chemical Physics

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

The Journal of Physical Chemistry C

Proton transfer in surface-stabilized chiral motifs of croconic acid

Physical Review B

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

Journal of Chemical Education

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

Magic Electret Clusters of 4-Fluorostyrene on Metal Surfaces

The Journal of Physical Chemistry Letters

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

The Journal of Physical Chemistry C

A Computational Experiment on Single-Walled Carbon Nanotubes

Journal of Chemical Education

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

Journal of Chemical Education

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

The Journal of Physical Chemistry C

Applying Density Functional Theory to Common Organic Mechanisms: A Computational Exercise

Journal of Chemical Education

Resolving unknown isomers of emerging per- and polyfluoroalkyl substances (PFASs) in environmental samples using COSMO-RS-derived retention factor and mass fragmentation patterns

Journal of Hazardous Materials

Rhodizonic Acid on Noble Metals: Surface Reactivity and Coordination Chemistry

The Journal of Physical Chemistry Letters

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

The Journal of Physical Chemistry C

A Computational Investigation of a Molecular Switch

Journal of Chemical Education

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

The Journal of Physical Chemistry C

Identification of Polybrominated Diphenyl Ether Metabolites Based on Calculated Boiling Points from COSMO-RS, Experimental Retention Times, and Mass Spectral Fragmentation Patterns

Analytical Chemistry

In Silico Supported Nontarget Analysis of Contaminants of Emerging Concern: Increasing Confidence in Unknown Identification in Wastewater and Surface Waters

Synthesis and Evaluation of Cationic Porphyrin-Based Organic Nanocages for the Removal of 38 PFAS from Water: Experimental, Theoretical, and Eco-toxicological Insights

ACS ES&T Engineering

A Computational Experiment Introducing Undergraduates to Geometry Optimizations, Vibrational Frequencies, and Potential Energy Surfaces

Journal of Chemical Education

An electrochemically controlled release of NHCs using iron bis(dithiolene) N-heterocyclic carbene complexes

Inorganic Chemistry Frontiers

The search for molecular corks beyond carbon monoxide: A quantum mechanical study of N-Heterocyclic carbene adsorption on Pd/Cu(111) and Pt/Cu(111) single atom alloys

Quantum chemical exercise linking computational chemistry to general chemistry topics

Chemistry Teacher International

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

Surface Science

Investigating the Clough, Lutz, and Jirgensons Rule for the pH Dependence of Optical Rotation of Amino Acids

Journal of Chemical Education

Experimental Determination of pK_a for 10 PFAS, Mono-, Di-, and Trifluoroacetic Acid by ¹⁹F-NMR

Environmental Science & Technology Letters

Building Chemical Intuition about Physicochemical Properties of C8-Per-/Polyfluoroalkyl Carboxylic Acids through Computational Means

ACS ES&T Engineering

Exploring Student Misconceptions in Bonding and Resonance: A Computational Chemistry Exercise for General Chemistry Laboratory

Journal of Chemical Education

Multivariable Model Fitting as Applied to Air, a Physical Chemistry Experiment

Journal of Chemical Education

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

Geometric and Electronic Effects in the Binding Affinity of Imidazole-Based N-Heterocyclic Carbenes to Cu(100)- and Ag(100)-Based Pd and Pt Single-Atom Alloy Surfaces

Accurate Prediction of Gas Chromatographic Retention Times via Density Functional Theory Calculations: A Case Study Using Brominated Flame Retardants

ChemistrySelect

Density Functional Theory Investigation of Simple N-Heterocyclic Carbenes Adsorbed on the Pd/Cu(111) Single-Atom Alloy Surface

Bonding of N-Heterocyclic Carbenes on Metal Nanoparticles

Building Chemical Intuition About Physicochemical Properties of C8-Per-/Poly-fluoroalkyl Carboxylic Acids Through Computational Means

Trigonal bipyramidal or square planar? Density functional theory calculations of iron bis(dithiolene) N-heterocyclic carbene complexes

Dalton Transactions

Revisiting a Common Cobalt Chloride Equilibrium Experiment with Generative Artificial Intelligence

Decision letter for "N-heterocyclic carbenes as clickable molecular anchors for electrochemical surface functionalization of metals and glassy carbon"

Tools for Understanding Molecular Orbitals Interactions of Molecules on Surfaces – Density Functional Theory Calculations of H2 Adsorbed on Cu(111) and Pd/Cu(111)

On-Surface Photodissociation Control within Magic-Sized Nanoclusters by Halogen Bonding

Review for "Surface-interface engineering of single atom catalyst for solar hydrogen generation"

The Search for Molecular Corks Beyond Carbon Monoxide: A Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Pd/Cu(111) and Pt/Cu(111) Single Atom Alloys

N-Heterocyclic Carbenes: Versatile Reagents for Postpolymerization Modification

Prompt Engineering for AI Music Creation Learning: Application and Analysis Using SUNO AI

Korean Music Education Society

Synthesis of bis(guanidinylated-methylcytosine) and its effect toward nucleobase binding

International Journal of Mass Spectrometry

Finding a Place for Colloid Chemistry

Chemical & Engineering News Archive

Relativistic Effects on Molecular Properties

Comprehensive Computational Chemistry

Per- and Polyfluorinated Alkyl Substances in an Urban Terrestrial Ecosystem and Trophic Magnification with a Food Chain Approach

Concurrent 21. Presentation for: Hydrogen storage potential of depleted oil and gas fields in Western Australia

The APPEA Journal

Fundamental Studies on Poly(2-oxazoline) Side Chain Isomers Using Tandem Mass Spectrometry and Ion Mobility-Mass Spectrometry

Journal of the American Society for Mass Spectrometry

Prediction of agricultural pesticide liquid chromatography retention times via ab initio calculations

Formation of Pt Electrocatalyst Particles on a New Carbon Support Material: Electrically Conducting Diamond

ECS Meeting Abstracts

A theoretical study of adsorbate–adsorbate interactions on Ru(0001)

Surface Science

Alkalimetric determination of hydrophobic pharmaceuticals using stabilized o/w emulsions

Chemical Papers

Links & Social Media

Research Web Site

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