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Displaying 26 - 50 of 348

Charge-transfer satellites in the photoemission and x-ray absorption spectra of SrTiO3 and TiO2: Experiment and first-principles theory

March 10, 2021
Author(s)
Eric L. Shirley, Joseph Woicik, Cherno Jaye, Daniel A. Fischer, Abdul K. Rumaiz, Joshua J. Kas, John J. Rehr, Conan Weiland
Complete ab initio real-time cumulant and Bethe-Salpeter-equation calculations accurately capture the detailed satellite structure observed in both the photoemission and x-ray absorption spectra of the transition-metal compounds SrTiO3 and TiO2. Real-space

The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

November 12, 2020
Author(s)
Kamal Choudhary, Kevin Garrity, Andrew C. Reid, Brian DeCost, Adam Biacchi, Angela R. Hight Walker, Zachary Trautt, Jason Hattrick-Simpers, Aaron Kusne, Andrea Centrone, Albert Davydov, Francesca Tavazza, Jie Jiang, Ruth Pachter, Gowoon Cheon, Evan Reed, Ankit Agrawal, Xiaofeng Qian, Vinit Sharma, Houlong Zhuang, Sergei Kalinin, Ghanshyam Pilania, Pinar Acar, Subhasish Mandal, David Vanderbilt, Karin Rabe
The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques

Towards data-driven next-generation transmission electron microscopy

October 26, 2020
Author(s)
Steven R. Spurgeon, Colin Ophus, Lewys Jones, Amanda K. Petford-Long, Sergei Kalinin, Matthew J. Olszta, Rafal Dunin-Borkowski, Norman Salmon, Khalid Hattar, Wei-Chang Yang, Renu Sharma, Yingge Du, Ann Chiaramonti Debay, Haimei Zheng, Edgar C. Buck, Libor Kovarik, R. Lee Penn, Dongsheng Li, Xin Zhang, Mitsuhiro Murayama, Mitra D. Taheri
The rapidly evolving field of electron microscopy touches nearly every aspect of modern life, underpinning impactful materials discoveries in applications such as quantum information science, energy, and medicine. As the field enters a new decade, a

Electron and x-ray focused beam-induced cross-linking in liquids: Toward rapid continuous 3D nanoprinting and interfacing using soft materials

September 15, 2020
Author(s)
Tanya Gupta, Evgheni Strelcov, Glenn Holland, Joshua D. Schumacher, Yang Yang, Mandy Esch, Vladimir Aksyuk, Patrick Zeller, Matteo Amati, Luca Gregoratti, Andrei Kolmakov
Additive fabrication of biocompatible 3D structures out of liquid hydrogel solutions has become pivotal technology for tissue engineering, soft robotics, biosensing, drug delivery etc. Electron and X-ray lithography are well suited to pattern nanoscopic

Practical Guide for Inelastic Mean Free Paths, Effective Attenuation Lengths, Mean Escape Depths, and Information Depths in X-ray Photoelectron SpectroscopyInformation Depths in X-ray Photoelectron Spectroscopy

February 20, 2020
Author(s)
Cedric J. Powell
Information is provided on four terms that are used for different purposes in X-ray photoelectron spectroscopy (XPS): the inelastic mean free path (IMFP), the effective attenuation length (EAL), the mean escape depth (MED), and the information depth (ID)

Excess Electrons Bound to H2S Trimer and Tetramer Clusters

January 24, 2020
Author(s)
Gaoxiang Liu, Manuel Diaz-Tinoco, Sandra M. Ciborowski, Chalynette Martinez-Martinez, Svetlana Lyspustina, Jay H. Hendricks, Vincent Ortiz, Kit H. Bowen
The hydrogen sulfide trimer and tetramer anions, (H2S)3– and (H2S)4–, were generated by Rydberg electron transfer and studied via a synergy between velocity-map imaging anion photoelectron spectroscopy and high-level quantum chemical calculations. The