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Submissions from 2024

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Lowering Activation Barriers to Success in Physical Chemistry (LABSIP): A Community Project, Carlos R. Baiz, Robert F. Berger, Kelling J. Donald, Julio C. de Paula, and Casey Londergan

Uridine Bisphosphonates Differentiate Phosphoglycosyl Transferase Superfamilies, Leah M. Seebald, Pouya Haratipour, and Michaela R. Jacobs

Development of a universal method for vibrational analysis of the terminal alkyne C≡C stretch, Kristina Streu, Sara Hunsberger '22, Jeanette Patel '26, Xiang Wan, and Clyde Daly

Submissions from 2023

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Inclusivity in Introductory STEM Courses: A Guide to Improving Student (and Instructor!) Mindsets, Lou K. Charkoudian, Carla Fröhlich, and Mike Hildreth

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An open-source environmental chamber for materials-stability testing using an optical proxy, Rodolfo Keesey, Armi Tiihonen, Margaret Zeile '21, Keqing He '24, and Alexander J. Norquist

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Antimicrobial Resistance: Public Health Review of Policy, Education, and Treatment [senior thesis], Elizabeth Mari '23 and Leah M. Seebald (thesis advisor)

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An updated catalogue of diverse type II polyketide synthase biosynthetic gene clusters captured from large- scale nucleotide databases, Christina M. McBride '23, Eric L. Miller, and Louise K. Charkoudian

A Modern Twist on an Old Measurement: Using Laboratory Automation and Data Science to Determine the Solubility Product of Lead Iodide, Alexander J. Norquist, Gabriel Jones-Thomson '23, Keqing He '24, Thomas Egg, and Joshua Schrier

In Pursuit of the Exceptional: Research Directions for Machine Learning in Chemical and Materials Science, Joshua Schrier, Alexander J. Norquist, Tonio Buonassisi, and Jakoah Brgoch

Submissions from 2022

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Predicting compositional changes of organic–inorganic hybrid materials with Augmented CycleGAN, Qianxiang Ai, Alexander J. Norquist, and Joshua Schrier

Probing Monotopic Phosphoglycosyl Transferases from Complex Cellular Milieu, Alyssa J. Anderson, Leah Seebald, Christine A. Arbour, and Barbara Imperiali

Probing Monotopic Phosphoglycosyl Transferases from Complex Cellular Milieu, Alyssa J. Anderson, Leah M. Seebald, Christine A. Arbour, and Barbara Imperiali

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Spatial Analysis and Lead-Risk Assessment of Philadelphia, USA, Hasibe Caballero-Gómez '21, Helen K. White, Michael J. O'Shea, Richard Pepino, and Marilyn Howarth

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Engineered Chimeras Unveil Swappable Modular Features of Fatty Acid and Polyketide Synthase Acyl Carrier Proteins, Yae In Cho, Claire M. Armstrong, Casey Londergan, Clyde Daly, and Louise K. Charkoudian

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Confronting Failure: Approaches to Building Confidence and Resilience in Undergraduate Researchers, Lisa A. Corwin, Louise K. Charkoudian, and Jennifer M. Heemstra

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ActinoBase: tools and protocols for researchers working on Streptomyces and other filamentous actinobacteria, Morgan Anne Feeney, Jake Terry Newitt, Emily Addington, Louise K. Charkoudian, and Joshua G. Klein '20

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The Cytochrome P450 OxyA from the Kistamicin Biosynthesis Cyclization Cascade is Highly Sensitive to Oxidative Damage, Anja Greule, Thierry Izore, Daniel Machell, Mathias H. Hansen, and Louise K. Charkoudian

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Heterologous Expression, Purification, and Characterization of Type II Polyketide Synthase Acyl Carrier Proteins, Grayson S. Hamrick '21, Casey Londergan, and Louise K. Charkoudian

Principled Exploration of Bipyridine and Terpyridine Additives to Promote Methylammonium Lead Iodide Perovskite Crystallization, Noor Tital Putri Hartono, Mansoor Ani Najeeb, Zhi Li, Clare A. Fleming '24, and Alexander J. Norquist

Dimensional Control over Metal Halide Perovskite Crystallization Guided by Active Learning, Zhi Li, Philip W. Nega, Mansoor Ani Najeeb Nellikkal, Chaochao Dun, and Alexander J. Norquist

Spatiotemporal Route to Understanding Metal Halide Perovskitoid Crystallization, Mansoor Ani Najeeb Nellikkal, Rodolfo Keesey, Margaret Zeile, Venkateswaran Shekar, and Alexander J. Norquist

Synergy of Analytical Approaches Enables a Robust Assessment of the Brazil Mystery Oil Spill, Christopher M. Reddy, Robert K. Nelson, Ulrich M. Hanke, Xingqian Cui, and Helen K. White

Frequency Changes in Terminal Alkynes Provide Strong, Sensitive, and Solvatochromic Raman Probes of Biochemical Environments, Matthew G. Romei '14, Eliana V. von Krusenstiern '18, Stephen T. Ridings '17, Renee N. King '16, Julia C. Fortier '18, Caroline A. McKeon '18, Krysta M. Nichols '25, Louise K. Charkoudian, and Casey Londergan

Active meta-learning for predicting and selecting perovskite crystallization experiments, Venkateswaran Shekar, Gareth Nicholas '20, Mansoor Ani Najeeb, Margaret Zeile '20, Vincent Yu '21, Xiaorong Wang '23, Dylan Slack '19, Alexander J. Norquist, and Sorelle Friedler

Submissions from 2021

Polymorphism in the metal-organic hybrid (PhCH2NEt3)(2)[CoBr4]: Synthesis, crystal structures and physico-chemical characterizations, Souad Dgachi, Mark M. Turnbull, Francesco Mezzadri, Alexander J. Norquist, and Albert Soran

Quantifying fear of failure in STEM: modifying and evaluating the Performance Failure Appraisal Inventory (PFAI) for use with STEM undergraduates, Meredith A. Henry, Shayla Shorter, Louise K. Charkoudian, Jennifer M. Heemstra, and Benjamin Le

Using automated serendipity to discover how trace water promotes and inhibits lead halide perovskite crystal formation, Philip Nega '16, Zhi Li, Victor Ghosh, Mansoor Nellikkal, and Alexander J. Norquist

pH-Responsive Capsules with a Fibril Scaffold Shell Assembled from an Amyloidogenic Peptide, Ulyana Shimanovich, Aviad Levin, Dror Eliaz, Thomas Michaels, and Karin S. Akerfeldt

Calmodulin complexes with brain and muscle creatine kinase peptides, Janina Sprenger, Anda Trifan, Neal Patel, and Karin S. Akerfeldt

Probing the structure and function of acyl carrier proteins to unlock the strategic redesign of type II polyketide biosynthetic pathways, Ariana Sulpizio '21, Callie E.W. Crawford '22, Rebecca Koweek '22, and Louise K. Charkoudian

Improving data and prediction quality of high-throughput perovskite synthesis with model fusion, Y. Tang, Z. Li, M. A.N. Nellikkal, H. Eramian, and Alexander J. Norquist

Predicting inorganic dimensionality in templated metal oxides, Davion M. Williams '23, Matthew Danielson '21, Joshua A. Engler '22, Zihui Ding '22, Alexander J. Norquist, and Joshua Schrier

Submissions from 2020

Vibrational Spectroscopic Map, Vibrational Spectroscopy, and Intermolecular Interaction, Carlos R. Baiz, Bartosz Blasiak, Bredenbeck Jens, and Casey Londergan

Hive minded: like neurons, honey bees collectively integrate negative feedback to regulate decisions, Talia Borofsky, Victor J. Barranca, Rebecca Zhou, Dora von Trentini '18, and Robert L. Broadrup

On the Mechanism of Self-Assembly by a Hydrogel-Forming Peptide, Gabriel A. Braun '19, Beatrice E. Ary '15, Matthew C.H. Rohn '20, Abigail M. Payson '17, David S.M. Lee '13, Robert C. Parry '16, Connie Friedman '15, and Karin S. Akerfeldt

Deuterium-Enhanced Raman Spectroscopy for Histidine pK(a) Determination in a pH-Responsive Hydrogel, Gabriel A. Braun '19, Brett H. Pogostin '18, Milda Pucetaite, Casey Londergan, and Karin S. Akerfeldt

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Silicone Wristbands as Passive Samplers in Honey Bee Hives, Emma J. Bullock '19, Alexis M. Schafsnitz '17, Chloe H. Wang '17, Robert L. Broadrup, and Helen K. White

Surface Coating Structure and Its Interaction with Cytochrome c in EG6-Coated Nanoparticles Varies with Surface Curvature, Clyde Daly, Caley Allen, Nikita Rozanov, Gene Chong, and Eric S. Melby

Learning from the Machine: Uncovering Sustainable Nanoparticle Design Rules, Clyde Daly and Rigoberto Hernandez

Optimizing Bags of Artificial Neural Networks for the Prediction of Viability from Sparse Data, Clyde Daly and Rigoberto Hernandez

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Structural and Functional Characterization of Phosphoglycosyl Transferases from Human Pathogens, Gregory Dodge, Katherine O'Toole, Hannah Bernstein, Leah M. Seebald, Karen N. Allen, and Barbara Imperiali

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MIBiG 2.0: a repository for biosynthetic gene clusters of known function, Satria A. Kautsar, Kai Blin, Simon Shaw, Jorge C. Navarro-Munoz, and Louise K. Charkoudian

Widening the bottleneck: Heterologous expression, purification, and characterization of the Ktedonobacter racemifer minimal type II polyketide synthase in Escherichia coli, Joshua G. Klein '20, Yang Wu '19, Bashkim Kokona, and Louise K. Charkoudian

The first decade of scientific insights from the Deepwater Horizon oil release, Elizabeth B. Kujawinski, Christopher M. Reddy, Ryan P. Rodgers, J. Cameron Thrash, and Helen K. White

Probing the Chemical Transformation of Seawater-Soluble Crude Oil Components during Microbial Oxidation, Yina Liu, Helen K. White, Rachel Simister, David W. Waite, and Shelby L. Lyons '15

Robot-Accelerated Perovskite Investigation and Discovery, Zhi Li, Liana Alves '18, Alyssa Sherman '18, Peter Cruz Parrilla '20, Philip Nega '16, and Alexander J. Norquist

Gas chromatography – Mass spectrometry as a preferred method for quantification of insect hemolymph sugars, Christopher Mayack, Kathleen Carmichael, Nicole Phalen, Zaeema Khan, and Helen K. White

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Quantum cascade laser-based reflectance spectroscopy: a robust approach for the classification of plastic type, Anna P.M. Michel, Alexandra E. Morrison, Beckett C. Colson, William A. Pardis, and Helen K. White

Rapid Identification of Marine Plastic Debris via Spectroscopic Techniques and Machine Learning Classifiers, Anna P. M. Michel, Alexandra E. Morrison, Victoria L. Preston, Charles T. Marx '20, and Helen K. White

Machine-Learning-Assisted Synthesis of Polar Racemates, Matthew L. Nisbet, Ian M. Pendleton, Gene M. Nolis, Kent J. Griffith, and Alexander J. Norquist

Now is the time to curate your data: Use the shutdown as an opportunity, Alexander J. Norquist and Joshua Schrier

Can Machines “Learn” Halide Perovskite Crystal Formation without Accurate Physicochemical Features?, Ian M. Pendleton, Mary K. Chaucci, Michael Tynes, Aaron Dharna, and Alexander J. Norquist

Deploying Fluorescent Nucleoside Analogues for High-Throughput Inhibitor Screening, Leah M. Seebald, Amaël G E Madec, and Barbara Imperiali

Identification of persistent oil residues in Prince William Sound, Alaska using rapid spectroscopic techniques, Helen K. White, Alexandra E. Morrison, Charvanaa Dhoonmoon '19, Hasibe Caballero-Gómez '21, Michelle Luu '20, Camille Samuels '21, and Charles T. Marx '20

Submissions from 2019

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Honey bee (Apis mellifera) exposomes and dysregulated metabolic pathways associated with Nosema ceranae infection., Robert L. Broadrup, Christopher Mayack, Sassicaia J. Schick, and Helen K. White

Understanding the lithium deficient LixNiyMnzCo1-y-zO2 (x < 1) cathode materials structure, Sung Jin Cho, Md Jamal Uddin, Ching Chang Chung, Stephen Podowitz-Thomas, and Jacob L. Jones

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: IV. Temperature Dependence, Clyde Daly, Cecelia Allison, and Steven A. Corcelli

Counter Cations Affect Transport in Aqueous Hydroxide Solutions with Ion Specificity, Chad I. Drexler, Tierney C. Miller, Bradley A. Rogers, Yuguang C. Li, and Clyde Daly

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Tracking carrier protein motions with Raman spectroscopy, Samuel C. Epstein '19, Adam R. Huff, Emily S. Winesett '16, Casey H. Londergan, and Louise K. Charkoudian

Synthesis and evaluation of 2, 5-furan, 2, 5-thiophene and 3, 4-thiophene-based derivatives as CXCR4 inhibitors, Theresa Gaines, Francisco Garcia, Saniya Virani, Zhongxing Liang, Younghyoun Yoon, Yoon Hyeun Oum, Hyunsuk Shim, and Suazette Reid Mooring

Studying trans-acting enzymes that target carrier protein-bound amino acids during nonribosomal peptide synthesis, Anja Greule, Louise K. Charkoudian, and Max J. Cryle

FAIL Is Not a Four-Letter Word: A Theoretical Framework for Exploring Undergraduate Students’ Approaches to Academic Challenge and Responses to Failure in STEM Learning Environments, Meredith A. Henry, Shayla Shorter, Louise K. Charkoudian, and Jennifer M. Heemstra

Templated vanadium tellurites: Identifying the effects of low density attractions on inorganic layer topology, Xiwen Jia '19, Jessica L. Dixon '16, Matthias Zeller, Joshua Schrier, and Alexander J. Norquist

Anthropogenic biases in chemical reaction data hinder exploratory inorganic synthesis, Xiwen Jia '19, Allyson Lynch '21, Yuheng Huang '19, Matthew Danielson '21, Alexander J. Norquist, and Sorelle Friedler

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The Use of Dispersants in Marine Oil Spill Response, Mary E. Landry, Eric Adams, Adriana Bejarano, Michel Boufadel, and Helen K. White

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Hurricane Isaac brings more than oil ashore: Characteristics of beach deposits following the Deepwater Horizon spill, Karin L. Lemkau, Christopher M. Reddy, Catherine A. Charmichael, and Helen K. White

Research in Physical Chemistry at Primarily Undergraduate Institutions, Casey Londergan and Joshua Schrier

Appetite is correlated with octopamine and hemolymph sugar levels in forager honeybees, Christopher Mayack, Nicole Phalem, Kathleen Carmichael, and Helen K. White

Rapid Identification of Deepwater Horizon Oil Residues Using X-ray Fluorescence, Anna P. M. Michel, Alexandra E. Morrison, Charles E. Marx '20, and Helen K. White

Research in Physical Chemistry at Primarily Undergraduate Institutions, Alexander J. Norquist and Joshua Schrier

Experiment Specification, Capture and Laboratory Automation Technology (ESCALATE): a software pipeline for automated chemical experimentation and data management, Ian M. Pendleton, Gary Cattabriga, Zhi Li, Sorelle Friedler, Mansoor Ani Najeeb, and Alexander J. Norquist

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pKa Determination of a Histidine Residue in a Short Peptide Using Raman Spectroscopy, Brett H. Pogostin '18, Anders Malmendal, Casey H. Londergan, and Karin S. Akerfeldt

Enantiomeric Analysis of Chiral Isotopomers via Microwave Three-Wave Mixing, Lincoln Satterthwaite '18, Cristóbal Pérez, Amanda L. Steber, Dylan Finestone, and Robert L. Broadrup

Examining Inputs of Biogenic and Oil-Derived Hydrocarbons in Surface Waters Following the Deepwater Horizon Oil Spill, Helen K. White, Charles T. Marx '20, David L. Valentine, and Charles Sharpless

Submissions from 2018

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: III. Dynamics and Spectroscopy, Thomas Brinzer, Clyde Daly, Cecelia Allison, Sean Garrett-Roe, and Steven A. Corcelli

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Collaborating with Undergraduates To Contribute to Biochemistry Community Resources, Louise K. Charkoudian, Kathyn Haas, Jennifer Heemstra, and Marnix Medema

Cyanylated Cysteine Reports Site-Specific Changes at Protein-Protein-Binding Interfaces Without Perturbation, Shannon R. Dalton, Alice R. Vienneau '12, Shana R. Burstein '15, Rosalind J. Xu '18, Sara Linse, and Casey Londergan

Enthalpic Driving Force for the Selective Absorption of CO2 by an Ionic Liquid, Clyde Daly, Thomas Brinzer, Cecelia Allison, Sean Garrett-Roe, and Steven A. Corcelli

A standardized workflow for submitting data to the Minimum Information about a Biosynthetic Gene cluster (MIBiG) repository: prospects for research-based educational experiences, Samuel C. Epstein '19, Louise K. Charkoudian, and Marnix H. Medema

Pelagic tar balls collected in the North Atlantic Ocean and Caribbean Sea from 1988 to 2016 have natural and anthropogenic origins, Hilary S. Green, Sarah A. Fuller, Audrey W. Meyer, and Helen K. White

Development and Characterization of Two Phenylalanine Derivatives for use as Raman Probes in Proteins, Joie Ling '20, Eliana von Krusenstiern '18, and Casey H. Londergan

Conformational Ensembles of Calmodulin Revealed by Nonperturbing Site-Specific Vibrational Probe Groups, Casey H. Londergan, Kristen L. Kelly, Shannon R. Dalton, Rebecca B. Wai, Kanika Ramchandani '14, and Rosalind J. Xu '18

Characterization of Membrane-Bound Alpha-Synuclein with the Thiocyanate Vibrational Probe Group, Casey H. Londergan, Franklin A. Kostas '18, Kavita Shroff '17, Kristen E. Fiore '17, and Daniel M. Konstantinovsky '16

Relating the Vibrational Lineshapes of the Thiocyanate (SCN) Probe to Structures and Dynamics in Calmodulin Ensembles via Computational Approaches, Casey H. Londergan, Rosalind J. Xu '18, Shannon R. Dalton, and Kristen L. Kelly

Editorial: Research in Physical Chemistry at Primarily Undergraduate Institutions, Casey Londergan and Joshua Schrier

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Vibrant symbiosis: Achieving reciprocal science outreach through biological art, Lindsey E. Lopes '16, Sarah J. Waldis '16, Stephanie M. Terrell '18, Kristin Lindgren, and Louise K. Charkoudian

Disaggregation of gold nanoparticles by Daphnia magna, Karin Mattsson, Ruben Aguilar '16, Oscar Torstensson, Diana Perry '15, and Karin S. Akerfeldt

Probing Substrate Sequestration in Carrier Proteins using Vibrational Spectroscopy Labels and Molecular Dynamic Simulations, Caroline McKeon '18, Louise K. Charkoudian, and Casey H. Londergan

Chemical characterization of natural and anthropogenic-derived oil residues on Gulf of Mexico beaches, Alexandra E. Morrison '18, Charvanaa Dhoonmoon '19, and Helen K. White

The effect of divalent cations on the thermostability of type II polyketide synthase acyl carrier proteins, Marco A. Rivas '18, Valentine C. Courouble '17, Miranda C. Baker '17, David L. Cookmeyer '16, Kristen E. Fiore '17, Alexander J. Frost '17, Kerilyn N. Godbe '16, Michael R. Jordan '17, Emily N. Krasnow '17, Aurelio Mollo '17, Stephen T. Ridings '17, Keisuke Sawada '17, Kavita D. Shroff '17, Bradley Studnitzer '17, Grace A. R. Thiele '17, Ashley C. Sisto '20, Saadia Nawal '16, Robert Fairman, Karl A. Johnson, Bashkim Kokona, and Louise K. Charkoudian

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The Bend+Libration Combination Band Is an Intrinsic, Collective, and Strongly Solute-Dependent Reporter on the Hydrogen Bonding Network of Liquid Water, Pramod Kumar Verma, Matthew S. Puretz '13, Charvanaa Dhoonmoon '19, Oriana S. Chegwidden '11, and Casey Londergan

Integrating GC/TOF Exposome Profiling and Genetic Disease Screening to Provide a Holistic Perspective on Honey Bee Health, Helen K. White, Robert L. Broadrup, Sassicaia J. Schick, Colin MacKay, and A. Macherone

A Direct, Quantitative Connection between Molecular Dynamics Simulations and Vibrational Probe Line Shapes, Rosalind J. Xu '18, Bartosz Blasiak, Minhaeng Cho, Joshua P. Layfield, and Casey H. Londergan

Understanding structural adaptability: a reactant informatics approach to experiment design' involves the use of machine learning to better understand structural and electronic adaptability in a vanadium selenite later topology, Rosalind J. Xu 18, Jacob H. Olshansksy '12, Yuheng Huang '19, Matthew D. Smith '16, Joshua Schrier, and Alexander J. Norquist

Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality, Yang Yang, Quichao Wei, Weilong Zhao, Beiliang Cui, and Zhijun Xu

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Structure analysis of collagen fibril at atomic-level resolution and its implications for intra-fibrillar transport in bone biomineralization, Yang Yang, Zhijun Xu, Weilong Zhao, Ziqui Wang, and Nita Sahai

Submissions from 2017

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: I. Ab Initio Calculations, Eric J. Berquist, Clyde Daly, Thomas Brinzer, Krista K. Bullard, and Zachary M. Campbell

Vibrational Probes: From Small Molecule Solvatochromism Theory and Experiments to Applications in Complex Systems, Bartosz Blasiak, Casey H. Londergan, Lauren J. Webb, and Minhaeng Cho

Acyl Carrier Protein Cyanylation Delivers a Ketoacyl Synthase–Carrier Protein Cross-Link, Louise K. Charkoudian, Grace Thiele '17, Connie Friedman '15, Katie Tsai '16, and Casey H. Londergan

Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counterion Contributions, Clyde Daly, Louis M. Streacker, Yuchen Sun, Shannon R. Pattenaude, and Ali A. Hassanali