1.2k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- National Institute of Standards and TechnologyUS134 papers
- University of Maryland, College ParkUS31 papers
- Physical Measurement LaboratoryUS30 papers
- Theiss ResearchUS19 papers
- Joint Quantum InstituteUS12 papers
- Northwestern UniversityUS12 papers
- Argonne National LaboratoryUS11 papers
- NIST Center for Neutron ResearchUS11 papers
- Lawrence Berkeley National LaboratoryUS9 papers
- SLAC National Accelerator LaboratoryUS9 papers
- Princeton UniversityUS8 papers
- University of TorontoCA8 papers
15 papers · 2 filters
Data-driven Design of High Pressure Hydride Superconductors using DFT and Deep Learning
Daniel Wines, Kamal Choudhary
The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, HS and LaH) has fueled the interest in a more data-driven approac…
Post deposition interfacial Néel temperature tuning in magnetoelectric B:Cr2O3
Ather Mahmood, Jamie Weaver, Syed Qamar Abbas Shah +4
Boron (B) alloying transforms the magnetoelectric antiferromagnet Cr2O3 into a multifunctional single-phase material which enables electric field driven π/2 rotation of the Néel ve…
Diamond Surface Functionalization via Visible Light-Driven C-H Activation for Nanoscale Quantum Sensing
Lila V. H. Rodgers, Suong T. Nguyen, James H. Cox +16
Nitrogen-vacancy centers in diamond are a promising platform for nanoscale nuclear magnetic resonance sensing. Despite significant progress towards using NV centers to detect and l…
Modeling Chemical Exfoliation of Non-van der Waals Chromium Sulfides by Machine Learning Interatomic Potentials and Monte Carlo Simulations
Akram Ibrahim, Daniel Wines, Can Ataca
The chemical exfoliation of non-van der Waals (vdW) materials to ultrathin nanosheets remains a formidable challenge. This difficulty arises from the strong preference of these mat…
Titanium and titanium oxides at the K- and L-edges: validating theoretical calculations of X-ray absorption and X-ray emission spectra with measurements
Karina Bzheumikhova, John Vinson, Rainer Unterumsberger +5
Using well-calibrated experimental data we validate theoretical X-ray absorption spectroscopy (XAS) as well as X-ray emission spectroscopy (XES) calculations for titanium (Ti), tit…
14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali +50
Large-language models (LLMs) such as GPT-4 caught the interest of many scientists. Recent studies suggested that these models could be useful in chemistry and materials science. To…
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
Recent progress in the JARVIS infrastructure for next-generation data-driven materials design
Daniel Wines, Ramya Gurunathan, Kevin F. Garrity +4
The Joint Automated Repository for Various Integrated Simulations (JARVIS) infrastructure at the National Institute of Standards and Technology (NIST) is a large-scale collection o…
On the redundancy in large material datasets: efficient and robust learning with less data
Kangming Li, Daniel Persaud, Kamal Choudhary +3
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 multip…
Why is EXAFS analysis for multicomponent metals so hard? Challenges and opportunities for measuring ordering in complex concentrated alloys using x-ray absorption spectroscopy
Howie Joress, Bruce Ravel, Elaf Anber +5
Short range order is a critical driver of properties (e.g. corrosion resistance and tensile strength) in multicomponent alloys such as complex concentrated alloys (CCAs). Extended…
Correlating Chemical Reaction and Mass Transport in Hydrogen-based Direct Reduction of Iron Oxide
Xueli Zheng, Subhechchha Paul, Lauren Moghimi +16
Steelmaking contributes 8% to the total CO2 emissions globally, primarily due to coal-based iron ore reduction. Clean hydrogen-based ironmaking has variable performance because the…
Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
Fanchen Meng, Benedikt Maurer, Fabian Peschel +7
X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulate…
A High Throughput Aqueous Passivation Testing Methodology for Compositionally Complex Alloys using Scanning Droplet Cell
Debashish Sur, Howie Joress, Jason Hattrick-Simpers +1
Compositionally complex alloy systems containing more than five principal elements allow exploring a wide range of compositions, processing, and structural variables with the hope…
An experimental high-throughput to high-fidelity study towards discovering Al-Cr containing corrosion-resistant compositionally complex alloys
Debashish Sur, Emily F. Holcombe, William H. Blades +9
Compositionally complex alloys hold the promise of simultaneously attaining superior combinations of properties, such as corrosion resistance, light-weighting, and strength. Achiev…
Chemical profiles of the oxides on tantalum in state of the art superconducting circuits
Russell A. McLellan, Aveek Dutta, Chenyu Zhou +23
Over the past decades, superconducting qubits have emerged as one of the leading hardware platforms for realizing a quantum processor. Consequently, researchers have made significa…