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Scott Simpson
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Surface state engineering of molecule–molecule interactions
G Rojas, S Simpson, X Chen, DA Kunkel, J Nitz, J Xiao, PA Dowben, ...
Physical Chemistry Chemical Physics 14 (14), 4971-4976, 2012
722012
Self-assembly of strongly dipolar molecules on metal surfaces
DA Kunkel, J Hooper, S Simpson, DP Miller, L Routaboul, P Braunstein, ...
The Journal of Chemical Physics 142 (10), 2015
452015
Dipole driven bonding schemes of quinonoid zwitterions on surfaces
DA Kunkel, S Simpson, J Nitz, GA Rojas, E Zurek, L Routaboul, B Doudin, ...
Chemical Communications 48 (57), 7143-7145, 2012
362012
Substituted benzene derivatives on the Cu (111) surface
S Simpson, E Zurek
The Journal of Physical Chemistry C 116 (23), 12636-12643, 2012
302012
Benzene derivatives adsorbed to the Ag (111) surface: Binding sites and electronic structure
DP Miller, S Simpson, N Tymińska, E Zurek
The Journal of Chemical Physics 142 (10), 2015
282015
Proton transfer in surface-stabilized chiral motifs of croconic acid
DA Kunkel, J Hooper, S Simpson, GA Rojas, S Ducharme, T Usher, ...
Physical Review B 87 (4), 041402, 2013
272013
Magic Electret Clusters of 4-Fluorostyrene on Metal Surfaces
AD Jewell, SM Simpson, A Enders, E Zurek, ECH Sykes
The Journal of Physical Chemistry Letters 3 (15), 2069-2075, 2012
252012
Kagome-like lattice of π–π stacked 3-hydroxyphenalenone on Cu (111)
S Beniwal, S Chen, DA Kunkel, J Hooper, S Simpson, E Zurek, XC Zeng, ...
Chemical Communications 50 (63), 8659-8662, 2014
242014
Coverage-Dependent Interactions at the Organics–Metal Interface: Quinonoid Zwitterions on Au (111)
S Simpson, DA Kunkel, J Hooper, J Nitz, PA Dowben, L Routaboul, ...
The Journal of Physical Chemistry C 117 (32), 16406-16415, 2013
232013
Charge-Transfer-Induced Magic Cluster Formation of Azaborine Heterocycles on Noble Metal Surfaces
CJ Murphy, DP Miller, S Simpson, A Baggett, A Pronschinske, ML Liriano, ...
The Journal of Physical Chemistry C 120 (11), 6020-6030, 2016
222016
Computation of Chemical Shifts for Paramagnetic Molecules: A Laboratory Experiment for the Undergraduate Curriculum
BP Pritchard, S Simpson, E Zurek, J Autschbach
Journal of Chemical Education 91 (7), 1058-1063, 2014
212014
A Computational Experiment on Single-Walled Carbon Nanotubes
S Simpson, DC Lonie, J Chen, E Zurek
Journal of Chemical Education 90 (5), 651-655, 2013
192013
Electronic Structure of Iron Porphyrin Adsorbed to the Pt (111) Surface
DP Miller, J Hooper, S Simpson, PS Costa, N Tyminska, SM McDonnell, ...
The Journal of Physical Chemistry C 120 (51), 29173-29181, 2016
172016
Computational modeling of the optical rotation of amino acids: An ‘in silico’experiment for physical chemistry
S Simpson, J Autschbach, E Zurek
Journal of Chemical Education 90 (5), 656-660, 2013
172013
Rhodizonic Acid on Noble Metals: Surface Reactivity and Coordination Chemistry
DA Kunkel, J Hooper, S Simpson, S Beniwal, KL Morrow, DC Smith, ...
The Journal of Physical Chemistry Letters 4 (20), 3413-3419, 2013
162013
Identification of polybrominated diphenyl ether metabolites based on calculated boiling points from COSMO-RS, experimental retention times, and mass spectral fragmentation patterns
S Simpson, MS Gross, JR Olson, E Zurek, DS Aga
Analytical chemistry 87 (4), 2299-2305, 2015
142015
A Computational Investigation of a Molecular Switch
S Simpson, A Van Fleet, E Zurek
Journal of Chemical Education 90 (11), 1528-1532, 2013
132013
Resolving unknown isomers of emerging per-and polyfluoroalkyl substances (PFASs) in environmental samples using COSMO-RS-derived retention factor and mass fragmentation patterns
MGE Guardian, JP Antle, PA Vexelman, DS Aga, SM Simpson
Journal of Hazardous Materials 402, 123478, 2021
122021
Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces
S Simpson, J Hooper, DP Miller, DA Kunkel, A Enders, E Zurek
The Journal of Physical Chemistry C 120 (12), 6633-6641, 2016
122016
Effect of BN/CC Isosterism on the Thermodynamics of Surface and Bulk Binding: 1, 2-Dihydro-1, 2-azaborine vs Benzene
CJ Murphy, AW Baggett, DP Miller, S Simpson, MD Marcinkowski, ...
The Journal of Physical Chemistry C 119 (26), 14624-14631, 2015
122015
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Articles 1–20