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Chemistry

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Displaying 26 - 50 of 1945

BenchQC: A Benchmarking Toolkit for Quantum Computation

August 4, 2025
Author(s)
Nia Rodney-Pollard, Kamal Choudhary
The Variational Quantum Eigensolver (VQE) is a widely studied hybrid classical-quantum algorithm for approximating ground-state energies in molecular and materials systems. This study benchmarks the performance of the VQE for calculating ground-state

The JARVIS Infrastructure is All You Need for Materials Design

July 23, 2025
Author(s)
Kamal Choudhary
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is a unified platform for multiscale, multimodal, forward, and inverse materials design. It integrates diverse theoretical and experimental approaches, including density functional

Reference Correlation of the Viscosity of Argon

July 10, 2025
Author(s)
Sofia Sotiriadou, Konstantinos Antoniadis, Marc Assael, Marcia Huber
This paper presents a new wide-ranging reference correlation for the viscosity of argon, incorporating recent ab initio dilute gas calculations and critically evaluated experimental data. The correlation is designed to be used with a high-accuracy

Size-exclusion chromatography with multi-angle static light scattering

June 26, 2025
Author(s)
Andre Striegel, Amandaa Brewer, Claudia Zielke
Size-exclusion chromatography coupled with multi-angle static light scattering (SEC/MALS) is a combined separation and detection technique that is principally used for determining the molar mass of natural and synthetic macromolecules and colloidal

Description of the electronic structure of oxyhemoglobin using Fe L-edge X-ray absorption spectroscopy

June 11, 2025
Author(s)
Augustin Braun, Charles Titus, Michael Baker, Max Waters, James Yan, Sang-Jun Lee, Dennis Nordlund, William Doriese, Galen O'Neil, Daniel Schmidt, Daniel Swetz, Joel Ullom, Kent Irwin, Edward Solomon
The electronic structure of oxyhemoglobin (oxyHb), the O2-bound form of the oxygen carrier, has been controversial since the discovery of its diamagnetism in 1936. This study uses partial fluorescence yield Fe L-edge X-ray absorption spectroscopy (XAS) in

Uranium Particle Age Dating, Aggregation, and Model Age Best Estimators

June 9, 2025
Author(s)
Evan Groopman, Todd Williamson, Timothy Pope, Michael Bronikowski, Spencer M. Scott, Matthew Wellons
We present important aspects of uranium particle age dating by Large-Geometry Secondary Ion Mass Spectrometry (LG-SIMS) that can introduce bias and increase model age uncertainties, especially for small, young, and/or low-enriched particles. This metrology

Examining Generalizability of AI Models for Catalysis

June 7, 2025
Author(s)
Kamal Choudhary, Shih Han Wang, Hongliang Xin, Luke Achenie
In this work, we investigate the generalizability of problem-specific machine-learning models for catalysis across different datasets and adsorbates, and examine the potential of unified models as pre-screening tools for density functional theory

Electrolytes that reduce electro-osmotic drag improve fast charging of lithium-ion batteries

May 13, 2025
Author(s)
Chang-Xin Zhao, Zeyi Wang, David Jacobson, Yue Li, Boris Khaykovich, Sean Fayfar, Jacob LaManna, Daniel Hussey, Lei Zheng, Gabriel Veith, Fu Chen, Chunsheng Wang
Fast charging (at rates greater than 4 C) is essential for high-energy lithium-ion batteries in electric vehicles yet remains challenging owing to a lack of understanding of fast-charging barriers. Conventional optimization strategies concentrate on

Atomic layer deposition of Al2O3 to Ti-6Al-4V feedstock improves oxidation resistance and tensile strength in additively manufactured parts

April 30, 2025
Author(s)
Nicholas Derimow, Joseph Gauspohl, Alec Saville, Jake Benzing, Elisabeth Mansfield, Christopher Gump, Nikolas Hrabe
With the ever-increasing research and development into additive manufacturing (AM) via laser powder bed fusion (PBF-L) of Ti-6Al-4V alloy, there has been numerous efforts to introduce different coatings onto the metal powder feedstock in order to achieve

Photolysis of the peptide bond at 193 and 222 nm

April 25, 2025
Author(s)
Nicholas Drachman, Jacob Vietorisz, Andrew Winchester, Rob Vest, Gregory Cooksey, Sujitra Pookpanratana, Derek Stein
Ultraviolet (UV) light is a well-established tool for fragmenting peptides in vacuum. This study investigates the fragmentation of peptides using 193 and 222 nm light in aqueous solution. Changes in the absorption spectra of solutions of the model

Manipulation of meniscus rise for in situ multiphase nuclear magnetic resonance spectroscopy

April 8, 2025
Author(s)
Veruska Malave, Newell Moser, Edward Garboczi, Mark McLinden, Jason Widegren, Christopher Suiter
Our earlier work demonstrated that nuclear magnetic resonance (NMR) spectroscopy is a viable technique for in situ analysis of vapor–liquid equilibria (VLE) of fluid mixtures and that inserting a capillary into the NMR sample tube allows the simultaneous

Suspect Screening of Per- and Polyfluoroalkyl Substances in New Firefighter Turnout Gear Textiles

March 20, 2025
Author(s)
Andrew Maizel, Andre Thompson, Benjamin Place, Alix Rodowa, Jessica Reiner, Audrey Tombaugh, Halen Solomon, Brittany Stinger, Michelle Donnelly, Rick Davis
Firefighter turnout gear provides protection from exposure to flame, heat, and liquids, but has also been found to contain numerous per- and polyfluoroalkyl substances (PFAS). Previous examinations of PFAS in firefighter turnout gear have predominantly

Certification of Standard Reference Material(R) 965c Glucose in Frozen Human Serum

March 13, 2025
Author(s)
Amanda Bayless, William Davis, Elena Wood, Abraham Kuri Cruz, Johanna Camara, Blaza Toman, Komal Dahya, Katherine Earl, Chui Tse, Uliana Danilenko, Hubert Vesper
Standard Reference Material (SRM) 965c Glucose in Frozen Human Serum is intended for use in validating methods for the determination of glucose in human serum and plasma. A unit of SRM 965c consists of three ampoules each of four materials: Level 1, Level

Universality of extreme broadening mechanisms in some near-edge x-ray spectra

March 5, 2025
Author(s)
Terrence Jach, John Vinson, Michael Woodcox, Adrian Jonas, Katja Frenzel, Rainer Unterumsberger, Burkhard Beckhoff
Extreme broadening previously observed in certain N x-ray fluorescence lines excited near the N K-edge in nitrates has been observed in the S L x-ray fluorescence in sodium sulfate, Na2SO4. It is explained as a large imaginary self-energy corresponding to

Product ion distributions using H3O+ proton-transfer-reaction time-of-flight mass spectrometry (PTR-ToF-MS): mechanisms, transmission effects, and instrument-to-instrument variability

February 27, 2025
Author(s)
Michael Link, Megan Claflin, Christina Cecelski, Ayomide Akande, Delany Kilgour, Paul Heine, Matthew Coggon, Chelsea Stockwell, Andrew Jensen, Jie Yu, Han Huyhn, Jenna Ditto, Carnsten Warneke, William Dresser, Keighan Gemmell, Spiro Jorga, Rileigh Robertson, Joost de Gouw, Timothy Bertram, Jonathan Abbatt, Nadine Borduas-Dedekind, Dustin Poppendieck
Proton-transfer-reaction mass spectrometry (PTR-MS) using hydronium ion (H3O+) ionization is widely used for the measurement of volatile organic compounds (VOCs) both indoors and outdoors. H3O+ ionization, as well as the associated chemistry in an ion
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