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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

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, and Alexander J. Norquist

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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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

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-Gomez '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

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, Cristobal Perez, Amanda Steber, and Robert L. Broadrup

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, Y. 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

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P450 monooxygenase ComJ catalyses side chain phenolic cross-coupling during complestatin biosynthesis, Louise K. Charkoudian

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

Utilizing Mechanistic Cross-Linking Technology To Study Protein–Protein Interactions: An Experiment Designed for an Undergraduate Biochemistry Lab, Kara Finzel, Joris Beld, Michael D. Burkart, and Louise K. Charkoudian

Cyanylated cysteine as an infrared reporter of protein-peptide interactions: Experimental measurements, molecular dynamics simulations and semi-quantitative calculations of IR lineshape, Casey H. Londergan and Rosalind J. Xu '18

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P450 monooxygenase ComJ catalyses side chain phenolic cross-coupling during complestatin biosynthesis, Aurelio Mollo '17, A. Nikolai von Krusenstiern '15, Joshua A. Bulos '16, Veronika Ulrich, Karin S. Akerfeldt, Max J. Cryle, and Louise K. Charkoudian

NCI calculations for understanding a physical phase transition in (C6H14N2)[Mn(H2O)6](SeO4)2, Houcine Naïli, Michel François, Alexander J. Norquist, and Walid Rekik

Dark reactions project: Undergraduate-driven discovery of new materials with cheminformatics, machine learning, and experiments (and robots) at a small liberal arts college, Joshua Schrier

Introduction to computational physical chemistry: Integrating computational method development into the standard undergraduate physical chemistry curriculum, Joshua Schrier

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Gas Separation through Bilayer Silica, the Thinnest Possible Silica Membrane, Joshua Schrier, Bowen Yao '17, and John Curry '15

Submissions from 2016

Probing structural adaptability in templated vanadium selenites, Phillip D.F. Adler, Rosalind J. Xu '18, Matthew Smith '13, Katherine Elbert '14, Yunwen (Helen) Yang '15, Joshua Schrier, and Alexander J. Norquist

Chiral and achiral copper(II) complexes: structure, bonding and biological activities, Assila Maatar Ben Salah, Nadhem Sayari, Houcine Naili, and Alexander J. Norquist

Impact of Oil Spills on Marine Life in the Gulf of Mexico: Effects on Plankton, Nekton, and Deep-Sea Benthos, Edward J. Buskey, Andrew J. Esbaugh, and Helen K. White

Comprehensive curation and analysis of fungal biosynthetic gene clusters of published natural products, Louise K. Charkoudian, Robert Parry '16, Kathleen Tsai '16, Beatrice Ary '16, Erin E. Berlew '15, Brenna Boehman '16, and David Findley '15

Designing convergent chemistry curricula, Louise K. Charkoudian, Nicole S. Sampson, Krishna Kumar, and Joshua A. Kritzer

Methods of Oil Detection in Response to the Deepwater Horizon Oil Spill, Robyn N. Conmy, Ian R. MacDonald, Christopher M. Reddy, and Helen K. White

Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: II. Spectroscopic Map, Clyde Daly, Eric J. Berquist, Thomas Brinzer, Sean Garrett-Roe, and Daniel S. Lambrecht

New Structural Data Reveal the Motion of Carrier Proteins in Nonribosomal Peptide Synthesis, Tiia Kittilae, Max J. Cryle, Aurelio Mollo '17, and Louise K. Charkoudian

Deep-sea coral C-13: A tool to reconstruct the difference between seawater pH and B-11-derived calcifying fluid pH, Patrick Martin, Nathalie F. Goodkin, Joseph A. Stewart, and Helen K. White

The role of inorganic acidity on templated vanadate composition and dimensionality, Anahita Nourmahnad '14, Malia B. Wenny '17, Matthias Zeller, Joshua Schrier, and Alexander J. Norquist

The role of inorganic acidity on templated vanadate composition and dimensionality, Joshua Schrier, Anahita Nourmahnad '14, and Malia Wenny '17

Examining the diversity of microbes in a deep-sea coral community impacted by the Deepwater Horizon oil spill, Helen K. White, E. W. Antzis '13, and R. L. Simister

Submissions from 2015

A Peptide from Human Semenogelin I Self-assembles into a pH-responsive Hydrogel, B. Frohm, J. E. DeNizio, D. S. M. Lee, L. Gentile, and Karin S. Akerfeldt

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Evolution of chemical diversity by coordinated gene swaps in type II polyketide gene clusters, Maureen Hillenmeyer, Gergana Vandova, Erin Berlew '15, and Louise K. Charkoudian

Non-Specific Blocking of miR-17-5p Guide Strand in Triple Negative Breast Cancer Cells by Amplifying Passenger Strand Activity, Yuan-Yuan Jin, Eric Wickstrom, and Jade Andrade '15

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Marsh plants mediate the influence of nitrogen fertilization on degradation of oil from the Deepwater Horizon spill, J. Adams Langley, Helen K. White, Reena U. Palanivel, Thomas Shannon, and Samantha K. Chapan

Dynamic Asymmetry and the Role of the Conserved Active-Site Thiol in Rabbit Muscle Creatine Kinase, Casey H. Londergan

EQeq plus C: An Empirical Bond-Order-Corrected Extended Charge Equilibration Metho, Geoffrey C. Martin-Noble '17, David Reilly '16, Luis M. Rivas '16, Matthew D. Smith '16, and Joshua Schrier

The role of non-covalent interactions on vanadium tellurite chain connectivities, Anahita Nourmahnad '14, Matthew D. Smith '13, Matthias Zeller, G. M. Gerrence, Joshua Schrier, and Alexander J. Norquist