Results 241 to 250 of about 1,610,034 (354)

Crystal structure of rare earth and group III nitride alloys by ab initio calculations. [PDF]

Sci Rep, 2020
Winiarski MJ, Kowalska DA.
europepmc   +1 more source

Spin fluctuations in nearly magnetic metals from ab initio dynamical spin susceptibility calculations: Application to Pd and Cr95V5

No author provided
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Canonical Antibodies Adopt Distinct Binding Modes to Recognize Viral Glycan Shields

Advanced Science, EarlyView.
Canonical Y‐shaped antibodies recognize viral glycan shields through adaptive Fab assembly states shaped by glycan organization and somatic hypermutation. Structural analyses ofbroadly neutralizing antibodies VRC35 and VRC36 across glycoproteins of HIV‐1, influenza, SARS‐CoV‐2, and Lassa viruses reveal distinct Fab assembly states, spanning monovalent,
Jiaxuan Cheng, Evan M. Cale, Amirabbas Maghsoudi, Matthew S. Sutton, Nancy S. Longo, Rebecca A. Gillespie, Lingshu Wang, Ivan Kosik, Sue Chong, Atsuhiro Yasuhara, Tatsiana Bylund, Arne Schön, Prabhanshu Tripathi, Yaroslav Tsybovsky, Haotian Lei, Nicholas C. Morano, Allison B. Lupatkin, Abraham J. Morton, Zabrina C. Lang, Jordan E. Becker, Isabella R. Frascilla, Myungjin Lee, Ning Li, Cuiping Liu, Ryan S. Roark, Chen‐Hsiang Shen, I‐Ting Teng, David J. Van Wazer, Danyi Wang, Lingyuan Wu, Goran Ahlsen, Mike Castro, Haijuan Du, Michael J. Ernandes, Tiansheng Li, Bob C. Lin, Mark K. Louder, Krisha McKee, Jonah S. Merriam, Sijy O'Dell, Li Ou, Sergei Pletnev, David Prikryl, Qi Qiu, Sarah Rubin, Mallika Sastry, Stephen D. Schmidt, Asif Shajahan, Andrea R. Shiakolas, Sanjay Srivatsan, Baoshan Zhang, Qiong Zhou, Mark Connors, Jason G. Gall, Yicheng Guo, Rick K. Huang, Yaoxing Huang, Richard A. Koup, Q. Paula Lei, John R. Mascola, Reda Rawi, Leonid Serebryannyy, Lawrence Shapiro, Zizhang Sheng, David D. Ho, Patrick C. Wilson, Jonathan W. Yewdell, Theodore C. Pierson, Masaru Kanekiyo, Nicole A. Doria‐Rose, Peter D. Kwong, Tongqing Zhou   +71 more
wiley   +1 more source

Energetic and Spectroscopic Properties of Astrophysically Relevant MgC₄H Radicals Using High-Level Ab Initio Calculations. [PDF]

J Phys Chem A
Roy T, Satpati S, Sinjari A, Anoop A, Thimmakondu VS, Ghosal S.   +5 more
europepmc   +1 more source

Theoretical investigation of the N2O5 reversible arrow reversible arrow NO2+NO3 equilibrium by density functional theory and ab initio calculations

No author provided
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Stabilising the Lattice Oxygen Oxidation Mechanism Through Iridium Single Atoms in Chromium‐Doped Cobalt Iron Layered Double Hydroxides

Advanced Science, EarlyView.
Iridium single atoms and Cr doping synergistically activate and stabilise the lattice oxygen oxidation mechanism in CoFe layered double hydroxides. Electronic modulation enhances metal–oxygen covalency, suppresses over‐oxidation, and enables durable oxygen evolution, delivering high‐performance anion exchange membrane water electrolysis with ...
Parisa Eskandari, Shujie Zhou, Jodie Yuwono, Yufei Zhao, Hanyu Xu, Zhihong Tian, Jingwen Ba, Ming Zhang, Bernt Johannessen, Thanh Son Bui, Richard F. Webster, Jing Chu, Xunyu Lu, Rose Amal   +13 more
wiley   +1 more source

A high-resolution O-17 and Si-29 NMR study of zeolite siliceous ferrierite and ab initio calculations of NMR parameters

No author provided
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$Ab$ $initio$ calculation of hyperfine-structure properties to extract nuclear magnetic octupole moments of $^{69}$Ga and $^{71}$Ga [PDF]

Fei-Chen Li, Yong-Bo Tang
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High‐Pressure Modulation of Breathing Kagome Lattice: Cascade of Lifshitz Transitions and Evolution of the Electronic Structure

Advanced Science, EarlyView.
External pressure directly tunes the breathing distortion of the kagome lattice in Fe3Sn2, suppressing it near 15 GPa and reversing it at higher pressures. This structural modulation drives a cascade of Lifshitz transitions, reconstructs the Fermi surface, strengthens electronic correlations and carrier localization, and modifies ultrafast electron ...
Marcos Vinicius Gonçalves‐Faria, Maxim Wenzel, Yuk Tai Chan, Olga Iakutkina, Francesco Capitani, Davide Comboni, Michael Hanfland, Qi Wang, Hechang Lei, Martin Dressel, Alexander A. Tsirlin, Alexej Pashkin, Stephan Winnerl, Manfred Helm, Ece Uykur   +14 more
wiley   +1 more source

The effects of magnetic annealing of transition metal alloys deduced from ab initio electronic structure calculations

No author provided
openalex   +1 more source