Results 151 to 160 of about 655,640 (396)
Elucidating Sodium Ion Storage Mechanisms in Hard Carbon Anodes at the Electronic Level
Advanced Functional Materials, EarlyView.High‐resolution, multi‐frequency continuous wave, and pulsed Electron Paramagnetic Resonance (EPR) spectroscopy uncover the intricate Na ion storage mechanisms in hard carbon. This study reveals the coexistence of Na ion intercalation and solvent co‐intercalation, alongside a subsequent transition of Na ions from ionic to quasi‐metallic to metallic ...
Qingbing Xia +5 more
wiley +1 more source
, 2012 We present a detailed study of the energetics of water clusters (H$_2$O)$_n$ with $n \le 6$, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) with well converged coupled-cluster benchmarks.
Alfè, D. +3 more
core +1 more source
Advanced Functional Materials, EarlyView.A hybrid‐nested microneedle/cryogel scaffold (MQW‐CMg‐MOF) is designed for efficient biofilm removal and accelerated healing of diabetic wounds. The scaffold shows substantial biofilm removal in vitro and in a preclinical diabetic swine biofilm‐infected wound model compared to the control.
Syed Muntazir Andrabi +11 more
wiley +1 more source
Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes.
Journal of Chemical Theory and Computation, 2018 All-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe(II) octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD(T)) fail badly for the energy difference between their high- and low-spin states ...
Suhwan Song +5 more
semanticscholar +1 more source
Tin‐Based 2D/3D Perovskite Vertical Heterojunction for High‐Performance Synaptic Phototransistors
Advanced Functional Materials, EarlyView.Phototransistors based on tin‐based 2D/3D perovskite heterostructures show an ultrahigh responsivity and detectivity at a low gate voltage across a broad wavelength region from ultraviolet to near‐infrared. The devices can replicate neuromorphic learning and remembering behaviors to light stimuli, in addition to electric depression and memory erasure ...
Hok‐Leung Loi +10 more
wiley +1 more source
Journal of Chemical Theory and Computation, 2018 Interaction energies computed with density functional theory can be divided into physically meaningful components by symmetry-adapted perturbation theory (DFT-SAPT) or the canonical energy decomposition analysis (EDA).
O. Stasyuk +3 more
semanticscholar +1 more source
A Close Look at the Local Structure of Functional Polymers: The Example of Poly(Vinylidene Fluoride)
Advanced Functional Materials, EarlyView.To accurately develop structure‐property relationships in functional macromolecules, it is increasingly important to consider the local chain arrangement in addition to long‐range order. It is demonstrated in the case of poly(vinylidene fluoride) that solid‐state nuclear magnetic resonance (NMR) spectroscopy can provide detailed insights into the local
Henry J. Kantrow +6 more
wiley +1 more source
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U.
Journal of Chemical Theory and Computation, 2018 Approximate density functional theory (DFT) is widely used in chemistry and physics, despite delocalization errors that affect energetic and density properties.
Qing Zhao, H. Kulik
semanticscholar +1 more source
Systematic DFT Frames: Principle and Eigenvalues Structure [PDF]
arXiv, 2012 Motivated by a host of recent applications requiring some amount of redundancy, frames are becoming a standard tool in the signal processing toolbox. In this paper, we study a specific class of frames, known as discrete Fourier transform (DFT) codes, and introduce the notion of systematic frames for this class.
arxiv