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Search Publications

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Displaying 26 - 50 of 1867

Accelerating Defect Predictions in Semiconductors Using Graph Neural Networks

March 27, 2024
Author(s)
Md. Habibur Rahman, Prince Gollapalli, Panayotis Manganaris, Satyesh Kumar Yadav, Ghanshyam Pilania, Arun Kumar Mannodi-Kanakkithodi, Brian DeCost, Kamal Choudhary
First principles computations reliably predict the energetics of point defects in semiconductors, but are constrained by the expense of using large supercells and advanced levels of theory. Machine learning models trained on computational data, especially

Assessing Composite Structure in Metal-Organic Framework-Polymer Mixed-Matrix Membranes

March 15, 2024
Author(s)
Avery Baumann, Peter Beaucage, Richard Vallery, David Gidley, Ryan Nieuwendaal, Chad R. Snyder, Jan Ilavsky, Fu Chen, Christopher Stafford, Christopher Soles
Metal-organic frameworks (MOFs) are renowned for their tunable structure, porosity, and internal chemistry with demonstrated applications in molecular separations, storage, and conversion. While they are widely usable, the powdery characteristics of MOF

Superancillary Equations for the Multiparameter EOS in REFPROP 10.0

March 8, 2024
Author(s)
Ian Bell
Superancillary equations have been developed for the default multiparameter equations of state (EOS) for all 147 pure fluids in NIST REFPROP 10.0. These superancillary equations represent the orthobaric densities and saturation pressure of the EOS by

Bottom-up Au Filling of Trenches in Curved Wafers

March 4, 2024
Author(s)
Daniel Josell, Thomas P. Moffat, Thomas Gnaupel-Herold, David Raciti, Martin Stauber, Yu Q, Liyang Chen, M Rawlik, Marco Stampanoni, Lucia Romano
A 〖Bi〗^(3+)-stimulated Au electrodeposition process in slightly alkaline 〖Na〗_3 Au(〖SO〗_3 )_2+〖Na〗_2 〖SO〗_3 electrolytes has been previously demonstrated for void-free extreme bottom-up filling of trenches with aspect ratios (height/width) exceeding 60 in

Chemical Foundations for a Cannabis Breathalyzer (Final Research Report)

March 1, 2024
Author(s)
Tara Lovestead, Jason A. Widegren, Kavita Jeerage
Our ultimate goal is to support the reliable identification of recent cannabis use by developing an infrastructure for evaluation, calibration, and quality control of cannabis breathalyzers akin to that which exists for alcohol breathalyzers. The primary

Correlating Near-Infrared Spectra to Bulk Properties in Polyolefins

February 28, 2024
Author(s)
Bradley Sutliff, Shailja Goyal, Tyler Martin, Peter Beaucage, Debra Audus, Sara Orski
The industry standard for sorting plastic wastes is near-infrared (NIR) spectroscopy, which offers rapid and nondestructive identification of various plastics. However, NIR does not provide insights into the chain composition, conformation, and topology of

Establishing a framework for best practices for quality assurance and quality control in untargeted metabolomics

February 12, 2024
Author(s)
Tracey Schock, Jonathan Mosley, Chris Beecher, Warwick Dunn, Julia Kuligowski, Matthew Lewis, Georgios Theodoridis, Candice Ulmer, Dajana Vuckovic, Ian Wilson, Krista Zanetti
Background: Quality assurance (QA) and quality control (QC) practices are key tenets that facilitate study and data quality across all applications of untargeted metabolomics. Such important practices will strengthen this field and accelerate its success

Certification of Standard Reference Material(R) 2693a Bituminous Coal (Nominal Mass Fraction 0.5 % Sulfur)

January 25, 2024
Author(s)
Thomas W. Vetter, Colleen E. Bryan Sallee, Brian Lang, Anthony F. Marlow, Jennifer Ness, Rick L. Paul, Adam L. Pintar, Bruce Scruggs, Nicholas Sharp, Maria Isabel Vega Martinez, John Sieber
Standard Reference Material (SRM) 2693a Bituminous Coal (Nominal Mass Fraction 0.5 % Sulfur) is intended for use in the evaluation of techniques employed in the determination of sulfur, mercury, chlorine, and ash in coal and materials of a similar matrix

Per- and Polyfluoroalkyl Substances in Firefighter Turnout Gear Textiles Exposed to Abrasion, Elevated Temperature, Laundering, or Weathering

January 16, 2024
Author(s)
Andrew Maizel, Andre Thompson, Meghanne Tighe, Samuel Escobar Veras, Alix Rodowa, Ryan Falkenstein-Smith, Bruce A. Benner Jr., Kathleen Hoffman, Michelle K. Donnelly, Olivia Hernandez, Nadine Wetzler, Trung Ngu, Jessica Reiner, Benjamin Place, John Kucklick, Kate Rimmer, Rick D. Davis
Textiles used in the construction of structural firefighter turnout gear jackets and pants have been found to contain per- and polyfluoroalkyl substances (PFAS) as well as fluoropolymer membranes and treatments containing fluorinated polymers. Additionally

SHINERS Study of Chloride Order-Disorder Phase Transition and Solvation of Cu(100)

January 3, 2024
Author(s)
Thomas P. Moffat, David Raciti, Angela R. Hight Walker, Eric J. Cockayne, John Vinson, Kathleen Schwarz
Shell-isolated Nanoparticle Enhance Raman Spectroscopy (SHINERS) and Density Functional Theory (DFT) are used to probe Cl- adsorption and the order-disorder phase transition associated with the c(2×2) Cl- adlayer on Cu(100) in acid media. A two-component 

Recommendations from the Ocean Carbonate System Intercomparison Forum: Quantifying and reducing uncertainties in the calculations of carbonate system equilibrium in the oceans

December 14, 2023
Author(s)
Brendan Carter, Jonathan Sharp, Andrew Dickson, Marta Alvarez, Michael Fong, Maribel Garcia-Ibanez, Ryan Woosley, Takeshita Yuichiro, Leticia Barbero, Robert Byrne, Wei-Jun Cai, Melissa Chierici, Simon Clegg, Regina Easley, Andrea Fassbender, Kalla Fleger, Xinyu Li, Macarena Martin-Mayor, Katelyn Schockman, Aleck Wang Zhaohui
The ocean carbonate system is critical to monitor because it plays a major role in regulating Earth's climate and marine ecosystems. It is monitored using a variety of measurements, and it is commonly understood that all major components of the seawater

Best practices in NMR metabolomics: Current state

December 12, 2023
Author(s)
Tracey Schock, Amanda Bayless, Goncalo Gouveia, Robert Powers, Valerie Copie, John Cort, Hamid R. Eghbalnia, Wimal Pathmasiri, David S Wishart, Erik Andersson, Robert Brua, Leo Cheng, Chaevien Clendinen, Darcy Cochran, Alexandra Crook, Michah Jeppesen, Amith Maroli, Matthew Merritt, Heidi Roth, Isin Sakallioglu, Saurav Sarma, Lloyd Sumner, Panteleimon Takis, Mario Uchimiya
A literature survey was conducted to identify current practices used by NMR metabolomics investigators. A total of 463 papers from 2020 and 80 papers from 2010 were selected from PubMed. The papers were manually analyzed by a team of investigators to

An Improved Sample Preparation Method for Protein and Peptide Identification from Human Hair

November 27, 2023
Author(s)
Zheng Zhang, William E. Wallace, Guanghui Wang, Meghan Burke Harris, Yi Liu, Sergey Sheetlin, Stephen E. Stein
A fast and sensitive Direct Extraction (DE) method developed in our group can efficiently extract proteins in 30 min from a 5 cm-long hair strand. Previously we coupled DE to downstream analysis using gel electrophoresis followed by in-gel digestion, which

Monitoring Spectrometer Drift with Unsupervised Machine Learning

November 20, 2023
Author(s)
Benjamin Harding, Ziling Hu, Ashley Hiett, Frank Delaglio, Katherine Henzler- Wildman, Chad Rienstra
Solid-state NMR spectroscopy (SSNMR) is a powerful technique to probe structural and dynamic properties of molecules at an atomic level. Modern SSNMR methods employ multidimensional pulse sequences requiring data collection over a period of days to weeks

Microfluidic Blood Separation: Key Technologies and Critical Figures of Merit

November 18, 2023
Author(s)
Karina Torres Castro, Katherine Acuna-Umana, Leonardo Lesser-Rojas, Darwin Reyes-Hernandez
Blood is a complex sample comprised mostly of plasma, red blood cells (RBCs), and other cells whose concentrations correlate to physiological or pathological health conditions. There are also many blood-circulating biomarkers, such as circulating tumor

Exploiting redundancy in large materials datasets for efficient machine learning with less data

November 10, 2023
Author(s)
Kamal Choudhary, Brian DeCost, Kangming Li, Daniel "Persaud ", Jason Hattrick-Simpers, Michael Greenwood
Extensive efforts to gather materials data have largely overlooked potential data redundancy. In this study, we present evidence of a significant degree of redundancy across multiple large datasets for various material properties, by revealing that up to

Recommendations for setting a criterion and assessing commutability of sample materials used in external quality assessment/proficiency testing schemes

November 2, 2023
Author(s)
Sverre Sandberg, Pernille Fauskanger, Jesper Johansen, Thomas Keller, Jeffrey Budd, Neil Greenberg, robert rej, MAURO PANTEGHINI, VINCENT DELATOUR, Ferruccio Ceriotti, Liesbet Deprez, Johanna Camara, Finlay MacKenzie, Alicia Lyle, Eline van der Hagen, Chris Burns, W. Greg Miller
It is important for external quality assessment materials (EQAMs) to be commutable with clinical samples; i.e., they should behave like clinical samples when measured using end-user clinical laboratory in vitro diagnostic medical devices (IVD-MDs). Using
Displaying 26 - 50 of 1867