| Year |
Citation |
Score |
| 2020 |
Guardian MGE, Antle JP, Vexelman PA, Aga DS, Simpson SM. 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. 402: 123478. PMID 32731116 DOI: 10.1016/J.Jhazmat.2020.123478 |
0.553 |
|
| 2018 |
Bennett JA, Miller DP, Simpson S, Rodriguez M, Zurek E. Electrochemical Atomic Force Microscopy and First Principles Calculations of Ferriprotoporphyrin Adsorption and Polymerization. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 30157638 DOI: 10.1021/Acs.Langmuir.8B02059 |
0.627 |
|
| 2016 |
Miller DP, Hooper J, Simpson S, Costa PS, Tymińska N, McDonnell SM, Bennett JA, Enders A, Zurek E. Electronic Structure of Iron Porphyrin Adsorbed to the Pt(111) Surface The Journal of Physical Chemistry C. 120: 29173-29181. DOI: 10.1021/Acs.Jpcc.6B09408 |
0.608 |
|
| 2016 |
Simpson S, Hooper J, Miller DP, Kunkel DA, Enders A, Zurek E. Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces Journal of Physical Chemistry C. 120: 6633-6641. DOI: 10.1021/Acs.Jpcc.6B00360 |
0.639 |
|
| 2016 |
Murphy CJ, Miller DP, Simpson S, Baggett A, Pronschinske A, Liriano ML, Therrien AJ, Enders A, Liu SY, Zurek E, Sykes ECH. Charge-Transfer-Induced Magic Cluster Formation of Azaborine Heterocycles on Noble Metal Surfaces Journal of Physical Chemistry C. 120: 6020-6030. DOI: 10.1021/Acs.Jpcc.5B11970 |
0.648 |
|
| 2015 |
Miller DP, Simpson S, Tymi?ska N, Zurek E. Benzene derivatives adsorbed to the Ag(111) surface: Binding sites and electronic structure. The Journal of Chemical Physics. 142: 101924. PMID 25770513 DOI: 10.1063/1.4908267 |
0.605 |
|
| 2015 |
Kunkel DA, Hooper J, Simpson S, Miller DP, Routaboul L, Braunstein P, Doudin B, Beniwal S, Dowben P, Skomski R, Zurek E, Enders A. Self-assembly of strongly dipolar molecules on metal surfaces. The Journal of Chemical Physics. 142: 101921. PMID 25770510 DOI: 10.1063/1.4907943 |
0.643 |
|
| 2015 |
Simpson S, Gross MS, Olson JR, Zurek E, Aga DS. Identification of polybrominated diphenyl ether metabolites based on calculated boiling points from COSMO-RS, experimental retention times, and mass spectral fragmentation patterns. Analytical Chemistry. 87: 2299-305. PMID 25565148 DOI: 10.1021/Ac504107B |
0.593 |
|
| 2015 |
Murphy CJ, Baggett AW, Miller DP, Simpson S, Marcinkowski MD, Mattera MFG, Pronschinske A, Therrien A, Liriano ML, Zurek E, Liu SY, Sykes ECH. Effect of BN/CC Isosterism on the Thermodynamics of Surface and Bulk Binding: 1,2-Dihydro-1,2-azaborine vs Benzene Journal of Physical Chemistry C. 119: 14624-14631. DOI: 10.1021/Jp5126427 |
0.602 |
|
| 2014 |
Beniwal S, Chen S, Kunkel DA, Hooper J, Simpson S, Zurek E, Zeng XC, Enders A. Kagome-like lattice of π-π stacked 3-hydroxyphenalenone on Cu(111). Chemical Communications (Cambridge, England). 50: 8659-62. PMID 24957918 DOI: 10.1039/C4Cc03523B |
0.614 |
|
| 2014 |
Pritchard BP, Simpson S, Zurek E, Autschbach J. Computation of chemical shifts for paramagnetic molecules: A laboratory experiment for the undergraduate curriculum Journal of Chemical Education. 91: 1058-1063. DOI: 10.1021/Ed400902C |
0.625 |
|
| 2014 |
Hooper J, Kunkel DA, Simpson S, Beniwal S, Enders A, Zurek E. Chiral surface networks of 3-HPLN - A molecular analog of rounded triangle assembly Surface Science. 629: 65-74. DOI: 10.1016/J.Susc.2014.04.015 |
0.582 |
|
| 2013 |
Kunkel DA, Hooper J, Simpson S, Rojas GA, Ducharme S, Usher T, Zurek E, Enders A. Proton transfer in surface-stabilized chiral motifs of croconic acid Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/Physrevb.87.041402 |
0.604 |
|
| 2013 |
Kunkel DA, Hooper J, Simpson S, Beniwal S, Morrow KL, Smith DC, Cousins K, Ducharme S, Zurek E, Enders A. Rhodizonic acid on noble metals: Surface reactivity and coordination chemistry Journal of Physical Chemistry Letters. 4: 3413-3419. DOI: 10.1021/Jz4016124 |
0.586 |
|
| 2013 |
Simpson S, Kunkel DA, Hooper J, Nitz J, Dowben PA, Routaboul L, Braunstein P, Doudin B, Enders A, Zurek E. Coverage-dependent interactions at the organics-metal interface: Quinonoid zwitterions on Au(111) Journal of Physical Chemistry C. 117: 16406-16415. DOI: 10.1021/Jp403384H |
0.622 |
|
| 2013 |
Simpson S, Van Fleet A, Zurek E. A computational investigation of a molecular switch Journal of Chemical Education. 90: 1528-1532. DOI: 10.1021/Ed400278X |
0.603 |
|
| 2013 |
Simpson S, Autschbach J, Zurek E. Computational modeling of the optical rotation of amino acids: An 'in silico' experiment for physical chemistry Journal of Chemical Education. 90: 656-660. DOI: 10.1021/Ed300680G |
0.563 |
|
| 2013 |
Simpson S, Lonie DC, Chen J, Zurek E. A computational experiment on single-walled carbon nanotubes Journal of Chemical Education. 90: 651-655. DOI: 10.1021/Ed3006067 |
0.693 |
|
| 2012 |
Kunkel DA, Simpson S, Nitz J, Rojas GA, Zurek E, Routaboul L, Doudin B, Braunstein P, Dowben PA, Enders A. Dipole driven bonding schemes of quinonoid zwitterions on surfaces. Chemical Communications (Cambridge, England). 48: 7143-5. PMID 22692103 DOI: 10.1039/C2Cc32462H |
0.618 |
|
| 2012 |
Rojas G, Simpson S, Chen X, Kunkel DA, Nitz J, Xiao J, Dowben PA, Zurek E, Enders A. Surface state engineering of molecule-molecule interactions. Physical Chemistry Chemical Physics : Pccp. 14: 4971-6. PMID 22395096 DOI: 10.1039/C2Cp40254H |
0.607 |
|
| 2012 |
Jewell AD, Simpson SM, Enders A, Zurek E, Sykes ECH. Magic electret clusters of 4-fluorostyrene on metal surfaces Journal of Physical Chemistry Letters. 3: 2069-2075. DOI: 10.1021/Jz3006783 |
0.618 |
|
| 2012 |
Simpson S, Zurek E. Substituted benzene derivatives on the Cu(111) surface Journal of Physical Chemistry C. 116: 12636-12643. DOI: 10.1021/Jp302682N |
0.619 |
|
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