Results 151 to 160 of about 1,610,034 (354)

Magnetoelectric Nanoparticle‐Based Wireless Brain–Computer Interface: Underlying Physics and Projected Technology Pathway

Advanced Science, EarlyView.
Magnetoelectric nanoparticles (MENPs) enable fully wireless, minutely invasive neuromodulation, and potentially neural recording, by converting magnetic into electric and, conversely, electric into magnetic fields, respectively, at high spatiotemporal resolution.
Elric Zhang, Max Shotbolt, Mostafa Abdel‐Mottaleb, Shawnus Chen, Victoria Andre, Jieyuan Tian, Jonathan Shulgach, Max Murphy, Brian Noga, Ping Liang, Darcy Griffin, Douglas Weber, Marta Pardo, Salvador Pane, Sakhrat Khizroev   +14 more
wiley   +1 more source

Vibrational-mechanical properties of the highly-mismatched Cd_1-xBe_xTe semiconductor alloy: experiment and ab initio calculations. [PDF]

Sci Rep, 2023
Elmahjoubi A, Shoker MB, Pagès O, Torres VJB, Polian A, Postnikov AV, Bellin C, Béneut K, Gardiennet C, Kervern G, En Naciri A, Broch L, Hajj Hussein R, Itié JP, Nataf L, Ravy S, Franchetti P, Diliberto S, Michel S, Abouais A, Strzałkowski K.   +20 more
europepmc   +1 more source

Type‐II Dirac Fermions in Monolayer In2O: Interplay of Magnetotransport, Spin Hall Effect, and Superconductivity

Advanced Science, EarlyView.
First‐principles calculations reveal that monolayer In2O${\rm In}_2{\rm O}$ hosts type‐II Dirac fermions near the Fermi level, which split into Weyl points under spin‐orbit coupling. The material exhibits negative and giant magnetoresistance, a pronounced spin Hall effect, and phonon‐mediated superconductivity at 1.5 K, establishing it as a unique ...
Qing‐Bo Liu, De‐Ming Feng, Wen‐Neng Zhao, Yu‐Yang Zhao, Lun Xiong, Xing‐Yi Tan, Hua‐Hua Fu   +6 more
wiley   +1 more source

Polar GaN Surfaces under Gallium Rich Conditions: Revised Thermodynamic Insights from Ab Initio Calculations. [PDF]

Materials (Basel), 2023
Kempisty P, Kawka K, Kusaba A, Kangawa Y.   +3 more
europepmc   +1 more source

Ab-Initio Calculations of TMO Band Structure

, 2018
We review the fundamental aspects related to ab-initio band structure calculations for the SrTiO 3/LaAlO 3 interface, analyzing capabilities and limits of the most advanced approaches, using available experiments as a reference. In particular, we discuss accuracy and failures for what concern the description of electronic, transport, and thermoelectric
openaire   +2 more sources

Integrating Machine Learning With Constant‐Potential Simulation to Unravel Charge‐Transfer Mechanisms in Electrochemical Nitrogen Fixation

Advanced Science, EarlyView.
Integrating interpretable machine learning with the fixed‐potential method reveals a novel mechanism: the catalytic activity of the electrochemical nitrogen reduction reaction is governed by partial charge transfer, induced by variations in the intermediate potential of zero charge under constant potential.
Yufei Xue, Dushuo Feng, Yuefei Zhang, Yang Zhang, Yalong Jiao, Aijun Du, Guoping Gao   +6 more
wiley   +1 more source

Benchmark Study of the Electronic States of the LiRb Molecule: Ab Initio Calculations with the Fock Space Coupled Cluster Approach. [PDF]

Molecules, 2023
Skrzyński G, Musial M.
europepmc   +1 more source

Momentum conservation for ab initio calculations with pseudopotentials via a phase space electronic structure formulation [PDF]

Guy Ohad, Nadine C. Bradbury, Joseph Eli Subotnik   +2 more
openalex   +1 more source

High-accuracy ab initio thermochemistry : application to hydrocarbons [PDF]

, 2013
textThis work focuses on an examination of the high-accuracy extrapoloated ab initio thermochemistry (HEAT) protocol of determining molecular atomization energies. The HEAT protocol does not utilize experimental data or empirical scaling effects.
Ferguson, Michael Eric
core  

Engineering of Crystal and Domain Structures in Epitaxial Y:HfO2 Thin Films by YSZ Substrate Miscut

Advanced Science, EarlyView.
We investigate how YSZ substrate miscut influences crystal structure and domain formation in epitaxial Y‐doped HfO2 thin films. Using magnetron sputtering, high‐resolution X‐ray diffraction, atomic‐resolution scanning transmission electron microscopy, and first‐principles calculations, we systematically examine the characteristics of thickness‐ and ...
Jun Young Lee, Hyung‐Jin Choi, Kun Hee Ye, Haneul Choi, Byeong‐hyeon Lee, Min‐Seok Kim, Dong‐Hun Han, June Hyuk Lee, Sung Ok Won, Tae Heon Kim, Hye Jung Chang, Jung‐Hae Choi, Seung‐Hyub Baek   +12 more
wiley   +1 more source