Results 191 to 200 of about 379,294 (295)

Atomic and Electronic Properties of Doped CsPbBr₃ Perovskite: An Ab Initio Study. [PDF]

ACS Omega
Loh SM, Blundell SA.
europepmc   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source

Performance of α‑, β- and γ‑GeSe Monolayers for Near-Field Radiative Heat Transfer: An Ab Initio Study. [PDF]

ACS Omega
Gusso A, Sánchez-Ochoa F, Esquivel-Sirvent R.   +2 more
europepmc   +1 more source

On the Ordering Mechanism of Cu+ in 2D van der Waals Multiferroic CuCrP2S6

Advanced Science, EarlyView.
Temperature‐dependent X‐ray single‐crystal diffuse scattering measurements of CuCrP2S6 in the (H, K, 0) plane reveal the gradual emergence and strengthening of short‐range order upon cooling from 230 to 170 K. At intermediate temperatures, diffuse features become pronounced and eventually lock into sharp incommensurate satellite reflections, indicating
Jiasen Guo, Yongqiang Cheng, Michael A. Susner, Ryan P. Siebenaller, Zachary Morgan, Feng Ye   +5 more
wiley   +1 more source

Elucidation of the Ro-Vibrational Band Structures in the Silicon Tetrafluoride Spectra from Accurate Ab Initio Calculations. [PDF]

Molecules
Egorov O, Rey M.
europepmc   +1 more source

Ultrasound Activated Piezoelectric Dural Patches to Drive Endogenous Neural Stem Cell–Mediated Repair Traumatic Brain Injury

Advanced Science, EarlyView.
This study presents a wireless, non‐invasive strategy for neural repair by developing a biodegradable piezoelectric dural patch that, under transcranial ultrasound, generates localized electrical fields to drive endogenous neural stem cells toward neuronal differentiation and functional integration.
Pengbo Zhou, Qingyuan Wu, Yang Wu, Runzhe Huang, Wei Li, Hanjie Niu, Hongtao Sun, Huiyu Liu   +7 more
wiley   +1 more source

Ab initio machine-learning simulation of calcium carbonate from aqueous solutions to the solid state. [PDF]

Proc Natl Acad Sci U S A
Piaggi PM, Gale JD, Raiteri P.
europepmc   +1 more source

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

Ab Initio Chemical Kinetics for Self- and Cross-Reactions of <i>anti</i>- and <i>syn</i>-CH₃CHOO Conformers. [PDF]

J Phys Chem A
Trac HP, Raghunath P, Lin MC.
europepmc   +1 more source

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