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Chemistry

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Displaying 251 - 275 of 1916

HDX-MS and MD simulations provide evidence for stabilization of the IgG1- FcgRIa (CD64a) immune complex through intermolecular glycoprotein bonds

December 8, 2021
Author(s)
Kyle Anderson, Kerry Scott, Christina Bergonzo, Ioannis Karageorgos, Elyssia Gallagher, Venkata Tayi, Michael Butler, Jeffrey W. Hudgens
Previous reports present different models for the stabilization of the Fc—FcγRI immune complex. Although accord exists on the importance of L235 in IgG1 and some hydrophobic contacts for complex stabilization, discord exists regarding the existence of

Computational scanning tunneling microscope image database

December 5, 2021
Author(s)
Kamal Choudhary, Kevin Garrity, Charles Camp, Sergei Kalinin, Rama Vasudevan, Maxim Ziatdinov, Francesca Tavazza
We introduce the systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains data for 716 exfoliable

Characterization of Halogenated Organic Compounds in Pelagic Sharks and Sea Turtles Using a Nontargeted Approach

December 1, 2021
Author(s)
Aikebaier Renaguli, Sujan Fernando, Thomas Holsen, Philip Hopke, Douglas Adams, George Balazs, T Jones, Thierry Work, Jennifer Lynch, Bernard Crimmins
Halogenated organic compounds (HOCs) in marine species collected from the Atlantic Ocean [3 shortfin mako (Isurus oxyrinchus) and 1 porbeagle (Lamna nasus)], and 12 sea turtles collected from the Pacific Ocean [3 loggerhead (Caretta caretta), 3 green

Assessment of Serum Total 25-Hydroxyvitamin D Assays for Vitamin D External Quality Assessment Scheme (DEQAS) Materials Distributed at Ambient and Frozen Conditions

November 9, 2021
Author(s)
Johanna Camara, Christopher T. Sempos, Emma L. Williams, Graham D. Carter, Julia C. Jones, Carolyn Burdette, Grace Hahm, Federica Nalin, David L. Duewer, Adam J. Kuszak, J. M. Betz, Andrew Hoofnagle, Pierre Lukas, E. Cavalier, Ramon Durazo-Arvizu, P. M. Crump, Christian Popp, Christian Beckert, Glen Van Slooten, Patrick Gradon, Joelle Morgand, Sarah Paul, Bruno Emanuelli, Angelo Maggio, Fiona Ivison, Ralf Fischer, Jody M. van den Ouweland, Chung S. Ho, Emmett W. Law, Jean-Nicolas Simard, Renaud Gonthier, Brett Holmquist, Manisha S. Patwardhan, Marcelo C. Batista, Heather Pham, Sarah Meadows, Eugene Jansen, Dilshad A. Khan, Kimberly Robyak, Mark Kilbane, Neil Parker, Vincent Chen, Robert Fitzgerald, Sohail Mushtaq, Michael W. Clarke, Norma Breen, Christine Simpson, Stephen A. Wise
The Vitamin D External Quality Assessment Scheme (DEQAS) distributes human serum samples four times per year to over 1000 participants worldwide for the determination of total serum 25-hydroxyvitamin D [25(OH)D)]. These samples are stored at −40 °C prior

A Reference Correlation for the Viscosity of Krypton From Entropy Scaling

October 27, 2021
Author(s)
Sofia Polychroniadou, Konstantinos Antoniadis, Marc Assael, Ian Bell
We present a new wide-ranging correlation for the viscosity of krypton based on critically evaluated experimental data. For the first time, such a correlation has as its basis the entropy scaling approach. We base the residual contribution on the Lennard

Spatially Resolved Potential and Li-Ion Distributions Reveal Performance-Limiting Regions in Solid-State Batteries

October 19, 2021
Author(s)
Elliot Fuller, Evgheni Strelcov, Jamie Weaver, Michael Swift, Joshua Sugar, Andrei Kolmakov, Nikolai Zhitenev, Jabez J. McClelland, Yue Qi, Joseph Dura, Alec Talin
The performance of solid-state electrochemical systems is intimately tied to the potential and lithium distributions across electrolyte–electrode junctions that give rise to interface impedance. Here, we combine two operando methods, Kelvin probe force

MULTI-COLLECTOR CONFIGURATION CONSIDERATIONS AND SUBSTRATE RELATIVE SENSITIVITY FACTOR EFFECTS FOR AGE-DATING MEASUREMENTS OF PARTICLES BY LARGE GEOMETRY SECONDARY ION MASS SPECTROMETRY

October 1, 2021
Author(s)
Todd Williamson, David S. Simons, John D. Fassett
Chronometry (a.k.a age-dating, AD) of materials by bulk mass spectrometric methods is a well-established technique based on analysis protocols that have been used in geological fields and by the non-proliferation communities for many years. Recently, it

An Introduction to the Benchmarking and Publications for Non-Targeted Analysis Working Group

September 29, 2021
Author(s)
Benjamin Place, Elin Ulrich, Jonathan Challis, Alex Chao, Bowen Du, Kristin Favela, Yong-Lai Feng, Christine Fisher, Piero Gardinali, Alan Hood, Ann Knolhoff, Andrew McEachran, Sara Nason, Seth Newton, Brian Ng, Jamie Nunez, Katherine Peter, Allison Phillips, Natalia Quinete, Ryan Renslow, Jon Sobus, Eric Sussman, Benedikt Warth, Samanthi Wickramasekara, Antony Williams
Non-targeted analysis (NTA) encompasses a rapidly evolving set of mass spectrometry techniques aimed at characterizing the chemical composition of complex samples, identifying unknown compounds, and/or classifying samples, without prior knowledge regarding

High-Precision Hy-CI and E-Hy-CI studies of Atomic and Molecular Properties

September 29, 2021
Author(s)
James S. Sims, Maria Ruiz, Bholanath Padhy
This review presents a survey of the most important achievements in atomic and molecular calculations obtained with the Hylleraas-configuration interaction method (Hy-CI) and its extension the exponentially correlated Hylleraas-configuration interaction

Quantitative Craniofacial Analysis and Generation of Human Induced Pluripotent Stem Cells for Muenke Syndrome: A Case Report

September 22, 2021
Author(s)
Fahad Kidwai, Byron Mui, Konstantinia Almpani, Priyam Jani, Cyrus Keyvanfar, Kulsum Iqbal, Sriram Paravastu, Deepika Arora, Pamela Orzechowski, Randall Merling, Barbara Mallon, Jeremiah Woodcock, Vamsee Myneni, Moaz Ahmad, Paul Kruszka, Maximilian Muenke, Pamela Robey, Janice Lee
In this case report, we focus on Muenke syndrome (MS), a disease caused by the p.Pro250Arg variant in fibroblast growth factor receptor 3 (FGFR3) and characterized by uni- or bilateral coronal suture synostosis, macrocephaly without craniosynostosis

Effect of Chlorine and Chromium on Sulfur Solubility in Low-Activity Waste Glass

September 21, 2021
Author(s)
Tongan Jin, Eden Rivers, Dongsang Kim, Timothy Droubay, Evan Jahrman, Derek Mar, Brigitte Weese, Gerald Seidler, Albert Kruger
According to an empirical sulfur solubility model developed from over 200 simulated low-activity waste (LAW) glasses, chlorine and chromium show strong effects on lowering sulfur solubility in glass. This work investigates the saturation concentrations of

Origin of enhanced water oxidation activity in an iridium single atom anchored on NiFe oxyhydroxide catalyst

August 31, 2021
Author(s)
Xueli Zheng, Jing Tang, Allesandro Gallo, Jose A. Garrido Torres, Xiaoyun Yu, Peter Ercius, Haiyan Mao, Emily Been, Constantine J. Athanitis, Sirine C. Fakra, Chengyu Song, Ryan Davis, Jeffrey A. Reimer, John Vinson, Michal Bajdich, Yi Cui
The efficiency of the synthesis of renewable fuels and feedstocks from electrical sources is limited, at present, by the sluggish water oxidation reaction. Single-atom catalysts (SACs) with a controllable coordination environment and exceptional atom
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