Results 91 to 100 of about 13,478,919 (312)
Density functional theory + U modeling of polarons in organohalide lead perovskites
AIP Advances, 2016 We investigate the possible formation of polarons in four organic perovskites (CH3NH3PbI3, CH3NH3PbBr3, CH3NH3PbCl3, and CH3NH3PbI2Cl1) using a density functional theory (DFT) calculations with local potentials and hybrid functionals.
Eric Welch +2 more
doaj +1 more source
Remote Sensing, 2016 In this paper, we consider retrieving individual wave components in a multi-directional sea wave model. To solve this problem, a currently and commonly used method is three-dimensional discrete Fourier transform (3D DFT) on the radar image sequence ...
Yanbo Wei, Jian-Kang Zhang, Zhizhong Lu
doaj +1 more source
Advanced Functional Materials, EarlyView.Trinuclear iron oxo‐bridged catalytic ensembles stabilized by aspartic‐acid‐derived carbon dots provide an effective platform for alkaline oxygen evolution. Mixed‐valence charge balancing, inner‐sphere charge transport, and work‐function alignment within the N/O‐rich carbon framework promote cooperative Fe‐site chemistry and efficient OER ...
Megha A. Deshmukh +13 more
wiley +1 more source
Fast, Accurate Enthalpy Differences in Spin Crossover Crystals from DFT+U [PDF]
, 2020 Spin crossover materials are bi-stable systems with potential applications as molecular scale electronic switches, actuators, thermometers, barometers and displays.
Miriam, Ohlrich, Ben, Powell
core +1 more source
Journal of Arrhythmia, 2018 Defibrillation threshold (DFT) testing has been an integral part of implantable cardioverter‐defibrillator (ICD) implantation to confirm appropriate sensing of ventricular fibrillation and to establish an adequate safety margin for defibrillation ...
Munish Kannabhiran +6 more
doaj +1 more source
Unexpected Asymmetric Mn‐Sb Site Mixing and Reentrant Spin‐Glass State of MnSb2Te4
Advanced Functional Materials, EarlyView.MnSb2Te4 is an intrinsic magnetic topological insulator. Its properties are extraordinarily sensitive to tiny defects, making structural studies essential for understanding how magnetism and topology work together. This work shows that Mn can be unevenly distributed within the crystal and how that disorder is linked to a newly reported spin‐glass state
Gustavo Chavez Ponce de Leon +7 more
wiley +1 more source
Acta Chimica Slovenica, 2016 A novel trinuclear copper(II) complex [Cu3(µ2-Cl)2Cl4(1-Vim)6] with monodentate 1-vinylimidazole (1-Vim) and chloro ligands has been prepared and experimentally characterized by elemental analyses, Thermogravimetry (TGA, DTG, DTA), X-ray single crystal ...
Zuhal Yolcu +3 more
doaj +1 more source
Emergence of a Hexagonal Fe2S2 Single Layer Without a Bulk Counterpart via Phase Transformation
Advanced Functional Materials, EarlyView.Upon annealing, single‐layer Mackinawite iron sulfide transforms into a previously unknown hexagonal Fe2S2${\rm Fe}_2{\rm S}_2$ phase with β$\beta$‐CuI structure. STM, LEED, and first‐principles calculations identify the structure and show that electronic correlations and magnetic order are important for its stability.
Affan Safeer +10 more
wiley +1 more source
Benchmarking Charge-Transfer Excited States in TADF Emitters: ∆DFT outperforms TD-DFT for Emission Energies [PDF]
Charge-transfer excited states are crucial to modern electronics, particularly organic light-emitting diodes (OLEDs) based on thermally-activated delayed fluorescence (TADF).
Lukas, Kunze +4 more
core +2 more sources
F-Scan: A DFT Method for Functional Scan at RTL
IEICE Transactions on Information and Systems, 2011 Due to the difficulty of test pattern generation for sequential circuits, several design-for-testability (DFT) approaches have been proposed. An improvement to these current approaches is needed to cater to the requirements of today's more complicated chips.
OBIEN, Marie Engelene J. +2 more
openaire +2 more sources