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Search Publications

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Displaying 251 - 275 of 1931

Micro to nano: multiscale IR analyses reveal zinc soap heterogeneity in a 19th-century painting by Corot

February 9, 2022
Author(s)
Xiao Ma, Georges Pavlidis, Eoghan Dillon, Victoria Beltran, Jeffrey Schwartz, Mathieu Thoury, Ferenc Borondics, Christophe Sandt, Kevin Kjoller, Barbara Berrie, Andrea Centrone
The formation and aggregation of metal carboxylates (metal-soaps) can degrade the appearance and integrity of oil paints and frequently poses a challenge to the conservation of painted works of art. Efforts to understand the root cause of metal-soap

Graph Convolutional Neural Network Applied to the Prediction of Normal Boiling Point

February 4, 2022
Author(s)
Chen Qu, Anthony J. Kearsley, Barry I. Schneider, Walid Keyrouz, Thomas C. Allison
In this article, we describe training and validation of a machine learning model for the prediction of organic compound normal boiling points. Data are drawn from the experimental literature as captured in the NIST Thermodynamics Research Center (TRC)

Neutron vibrational spectroscopic evidence for short H???H contacts in the RNiInH1.4; 1.6 (R = Ce, La) metal hydride

February 1, 2022
Author(s)
Ryan Klein, Rafael Balderas-Xicohtencatl, Jan Petter Maehlen, Terrence J. Udovic, Craig Brown, Robert Delaplane, Yongqiang Cheng, Roman Denys, Anibal Ramirez Cuesta, Volodymyr Yartys
Intermetallic metal hydrides are critical materials for hydrogen storage applications, however, metal hydrides with greater storage capacities are still needed. Within metal hydrides, the volumetric storage capacities are limited by the number of hydrogen

Brominated nanoscale diamond enables room temperature and catalysis free functionalization chemistry

January 27, 2022
Author(s)
Cynthia Melendrez, Jorge Lopez-Rosas, Tsz Cheung, Camron Stokes, Sang-Jun Lee, Jan Vavra, Helena Raabova, Vaclav Vanek, Sami Sainio, Dennis Nordlund, W.Bertrand (Randy) Doriese, Galen O'Neil, Daniel Swetz, Joel Ullom, Kent Irwin, Peter Cigler, Polo Tran, Halim Muhammad, Virginia Altoe, Charles Titus, Jocelyn Valenzuela, Grace Jeanpierre, Abraham Wolcott
Bromination of diamond surfaces has not been explored and can potentially open new avenues for increased chemical reactivity. Aerobically oxidized high-pressure high-temperature nanoscale diamond (ND) is a widely used host for the nitrogen vacancy centers

Intact, Commercial Lithium-Polymer Batteries: Spatially Resolved Grating-Based Interferometry Imaging, Bragg Edge Imaging, and Neutron Diffraction

January 25, 2022
Author(s)
Adam Brooks, Daniel Hussey, Kyungmin Ham, David Jacobson, Ingo Manke, Nikolay Kardjilov, Leslie G. Butler
We survey several neutron imaging and diffraction methods for non-destructive testing and evaluation of intact, commercial lithium-ion batteries. Specifically, far-field interferometry was explored as an option to probe a wide range of autocorrelation

Understanding the dynamics of physiological changes, protein expression, and PFAS in wildlife

January 15, 2022
Author(s)
Jacqueline Bangma, T.C. Guillette, Paige Bommarito, Carla Ng, Jessica Reiner, Andrew Lindstrom, Mark Strynar
Per- and polyfluoroalkyl substances (PFAS) accumulation and elimination in both wildlife and humans is largely attributed to PFAS interactions with proteins, including but not limited to organic anion transporters (OATs), fatty acid binding proteins (FABPs

CODATA Recommended Values of the Fundamental Physical Constants: 2018

January 10, 2022
Author(s)
Eite Tiesinga, Peter J. Mohr, David B. Newell, Barry N. Taylor
We report the 2018 self-consistent values of constants and conversion factors of physics and chemistry recommended by the Committee on Data of the International Science Council (CODATA). The recommended values can also be found at physics.nist.gov

Interfacial water asymmetry at ideal electrochemical interfaces

January 6, 2022
Author(s)
Abhishek Shandilya, Kathleen Schwarz, Ravishankar Sundararaman
Controlling electrochemical reactivity requires a detailed understanding of the charging behavior and thermodynamics of the electrochemical interface. Experiments can independently probe the overall charge response of the electrochemical double layer by

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
Displaying 251 - 275 of 1931
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