Results 101 to 110 of about 170,778 (310)
Advanced Materials, EarlyView.We address the inherently weak particle adhesion of conventional air filters by coating a dynamically crosslinked adhesive layer that delivers capillarity‐driven strong adhesion and particle absorption mediated by dynamic bond exchange. The resulting enhancement in particle adhesion enables efficient ultrafast (up to 20 m s−1) and omnidirectional ...
Junyong Park +11 more
wiley +1 more source
Advanced Materials, EarlyView.A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim +11 more
wiley +1 more source
3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization
Nature CommunicationsAb-initio methods such as density functional theory (DFT) is useful for fundamental atomistic-level study and is widely used across many scientific fields, including for the discovery of electrochemical reaction byproducts. However, many DFT steps may be
Jonathan P. Mailoa +2 more
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Advanced Materials, EarlyView.An orbital‐hybridizable nanoseed (OHNS) interphase induces strong orbital hybridization between Zn and carbon edges, accelerating Zn nucleation while suppressing 2D surface diffusion. This interfacial electronic regulation drives uniform, dense, and (002)‐oriented Zn growth, enabling stable and fast charging behavior in anode‐free aqueous Zn batteries.
Won‐Yeong Kim +16 more
wiley +1 more source
EPJ Web of Conferences, 2010 The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics.
Roth R., Navrátil P., Quaglioni S.
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Physics-Guided Curve Fitting for ab Initio Diatomic Spectroscopy
, 2022 When using ab initio calculations to predict the spectra of diatomic molecules, discrete ab initio data must be converted to continuous form. As in other applications of interpolation throughout science and engineering, high-resolution (i.e., fine-mesh ...
Karl, Irikura
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Advanced Materials, EarlyView.Atomically precise functionalization by N‐heterocyclic carbenes enhances the catalytic efficiency of macroscopically defined step edges toward electrochemical CO2${\rm CO}_2$ reduction. Sub‐molecular imaging reveals conformational differences between specific NHCs, which can be correlated with their catalytic performance. Photoelectron spectroscopy and
Philipp Wiesener +9 more
wiley +1 more source
Доклады Белорусского государственного университета информатики и радиоэлектроники, 2019 The result of electronic and magnetic properties investigation of ZnO granular films and quasi-two-dimensional structures of TiS2 and TiSe2 were presented. Quantum-mechanical approach in software package VASP was used during the calculation procedure, in
M. S. Zelenina, O. A. Kozlova
doaj
An ab initio approach to the Hugoniot
The Journal of Chemical PhysicsThe Hugoniot is the equation of state of a shock-compressed material and is a key part of high-pressure physics. One way of calculating it is via the Hugoniostat that has significant computational advantages over direct calculation via non-equilibrium molecular dynamics.
Jacob S. Wilkins, Matt I. J. Probert
openaire +3 more sources
Tailoring Phonon‐Driven Responses in α‐MoO3 through Isotopic Enrichment
Advanced Materials, EarlyView.ABSTRACT The implementation of polaritonic materials into nanoscale devices requires selective tuning of parameters to realize desired spectral or thermal responses. One robust material, α‐MoO3, an orthorhombic crystal boasting three distinct phonon dispersions, provides three polaritonic dispersions of hyperbolic phonon polaritons (HPhPs) across the ...
Thiago S. Arnaud +31 more
wiley +1 more source