Results 91 to 100 of about 515,767 (328)
, 2018 We have recently put forward a steady-state density functional theory (i-DFT) to calculate the transport coefficients of quantum junctions. Within i-DFT it is possible to obtain the steady density on and the steady current through an interacting junction
Kurth, S., Stefanucci, G.
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Advanced Functional Materials, EarlyView.Carboxyl‐functionalized graphene quantum dots (cGQDs) exhibit high singlet oxygen quantum yield due to strong spin–orbit coupling. cGQDs achieve minimum bactericidal concentration of only 0.4 µg mL−1 against S. aureus under low‐intensity illumination.
Muhammad Hassnain +10 more
wiley +1 more source
, 2018 This chapter addresses numerical applications of DFTs. In Sect. 9.1, we describe a powerful multidimensional approximation method, the so-called cardinal interpolation by translates φ(⋅ −k) with \(\mathbf k \in {\mathbb Z}^d\), where \(\varphi \in C_c(\mathbb R^d)\) is a compactly supported, continuous function.
Plonka, Gerlind +7 more
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Advanced Functional Materials, EarlyView.Off‐centering of cations in pavonite‐structured Ag1.75InSb5.75Se11 (AISS) breaks crystal symmetry, inducing Rashba‐like band splitting and high band degeneracy, thus enhancing Seebeck coefficients. Soft bonds between off‐centered cations and Se atoms increase phonon scattering, achieving low lattice thermal conductivity (0.22 W m−1K−1 at 723 K). Doping
Chenghao Xie +7 more
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, 2013 A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented.
Persson, Mats, Scivetti, Ivan
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Advanced Functional Materials, EarlyView.A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer +12 more
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Hermitian Symmetric DFT Codes: A New Class of Complex DFT Codes
IEEE Transactions on Signal Processing, 2012 We introduce a new class of real number codes derived from DFT matrix, Hermitian symmetric DFT (HSDFT) codes. We propose a new decoding algorithm based on coding-theoretic as well as subspace based approach. Decoding of HSDFT codes requires only real arithmetic operations and smaller dimension matrices compared to the decoding of the state-of-art real ...
Kumar, A. Anil, Makur, Anamitra
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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
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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
, 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
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