Results 131 to 140 of about 32,414 (264)

Control of Polarization and Polar Helicity in BiFeO3 by Epitaxial Strain and Interfacial Chemistry

Advanced Functional Materials, EarlyView.
In BiFeO3 thin films, the interplay of interfacial chemistry, electrostatics, and epitaxial strain is engineered to stabilize homohelicity in polarization textures at the domain scale. The synergistic use of a Bi2O2‐terminated Aurivillius buffer layer and a highly anisotropic compressive epitaxial strain offers new routes to control the polar‐texture ...
Elzbieta Gradauskaite, Lilia Huynh, Natascha Gray, Quintin N. Meier, Marta D. Rossell, Morgan Trassin   +5 more
wiley   +1 more source

Atomistic Simulation of Collapse and Recrystallization in Hollow Gold and Silver Nanoparticles with Ultrathin, Porous Walls. [PDF]

ACS Phys Chem Au
Myasnichenko VS, Sokolov D, Bazulev A, Savina K, Polev O, Romanovski V, Sdobnyakov N.   +6 more
europepmc   +1 more source

Exploring Curvature Effects in Direct‐Written 3D Curved Hollow Magnetic Nanoshells

Advanced Functional Materials, EarlyView.
Fabricated by a hybrid FEBID/CVD method, 3D PtC/Co3Fe core–shell heterostructures with engineered curvature and shell thickness exhibit complex reversal modes with axially symmetric N'eel‐type domain walls. XMCD‐PEEM combined with full‐scale micromagnetic simulations reveal how curvature and thickness govern the domain wall energy landscape and shape ...
Oleksii M. Volkov, Fabrizio Porrati, Florian Kronast, Riccardo Hertel, Pavlo Makushko, Olha Bezsmertna, Alexander Kuprava, Mohamad‐Assaad Mawass, Sven Barth, Michael Huth, Denys Makarov   +10 more
wiley   +1 more source

Atomistic simulation of voltage activation of a truncated BK channel. [PDF]

Elife
Jia Z, Chen J.
europepmc   +1 more source

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Identifying Potential BACE1 Inhibitors from the ChEMBL Database Using Machine Learning and Atomistic Simulation Approaches. [PDF]

ACS Omega
Dao QT, Do TMD, Thai QM, Tran PT, Ngo ST, Nguyen TH.   +5 more
europepmc   +1 more source

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

Chemical and Structural Segregation in Quaternary Ni-Cu-Fe-Co Nanoparticles: Atomistic Simulation and Experiment. [PDF]

ACS Phys Chem Au
Kolosov AY, Nepsha N, Sokolov D, Savina KG, Moskovskikh D, Beletskii E, M SK, Sdobnyakov NY, Romanovski V.   +8 more
europepmc   +1 more source

Intermediate Resistive State in Wafer‐Scale Vertical MoS2 Memristors Through Lateral Silver Filament Growth for Artificial Synapse Applications

Advanced Functional Materials, EarlyView.
In MOCVD MoS2 memristors, a current compliance‐regulated Ag filament mechanism is revealed. The filament ruptures spontaneously during volatile switching, while subsequent growth proceeds vertically through the MoS2 layers and then laterally along the van der Waals gaps during nonvolatile switching.
Yuan Fa, Milan Buttberg, Ke Ran, Rana Walied Ahmad, Dennis Braun, Lukas Völkel, Jimin Lee, Sofía Cruces, Bart Macco, Bárbara Canto, Holger Lerch, Thorsten Wahlbrink, Holger Kalisch, Michael Heuken, Andrei Vescan, Joachim Mayer, Zhenxing Wang, Ilia Valov, Stephan Menzel, Max C. Lemme   +19 more
wiley   +1 more source

From molecular to macroscopic: predicting liquid-liquid phase equilibria and small-angle scattering of mixtures of organic liquids from atomistic simulation using Kirkwood-Buff theory. [PDF]

Chem Sci
Peroutka AA, Stephenson GB, Servis MJ.
europepmc   +1 more source