Results 141 to 150 of about 166,181 (310)
Energetics of charge transfer excitations from DFT ground-state calculations
, 2017 Energetics of charge transfer excitations from DFT ground-state calculationsCharge transfer excitations (CTE) are of interest in photovolatics, organic electronics and molecular and organic magnetism. The energetics and oscillator strengths of CTE can be
Würdemann, Rolf, Walter, Michael
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Advanced Functional Materials, EarlyView.Controlling the exposed crystal facet of shape‐controlled Au‐Pd core‐shell catalysts though colloidal synthesis enhances their catalytic performance in the industrially relevant selective hydrogenation of butadiene. ABSTRACT Selective hydrogenation of butadiene is a critical step in purification of alkene feedstocks for polymer production and is ...
Marta Perxés Perich +3 more
wiley +1 more source
Exploiting periodic first-principles calculations in NMR spectroscopy of disordered solids
, 2013 Much of the information contained within solid-state nuclear magnetic resonance (NMR) spectra remains unexploited because of the challenges in obtaining high-resolution spectra and the difficulty in assigning those spectra.
Ashbrook, Sharon Elizabeth +1 more
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Orbital Geometry‐Governed Response of Pressure‐Tunable Quantum Defects in hBN
Advanced Functional Materials, EarlyView.Defects in hBN act as ultrasensitive quantum manometers when the energy of the intradefect optical transitions is modified by lattice compression. The orbital geometry of the electron wave functions governs how electron hopping and Coulomb interactions react uniquely to the reduction of the van der Waals gap and in‐plane compression, leading to robust ...
Magdalena Grzeszczyk +6 more
wiley +1 more source
Understanding electrode materials of rechargeable lithium batteries via DFT calculations
, 2013 Rechargeable lithium batteries have achieved a rapid advancement and commercialization in the past decade owing to their high capacity and high power density.
Tao, Zhanliang +3 more
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Advanced Functional Materials, EarlyView.When hydrated zinc ions are deposited onto Cu substrates at practical current densities, the modified Cu enables simultaneously compact zinc growth and suppressed hydrogen evolution. This regulatory effect originates from the superior adsorption of the modified Cu interface, which enhances zincophilicity and the hydrogen desorption barrier, thereby ...
Zhe Zhu +8 more
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A computational study of supported rhodium catalysts
, 2010 In this work, density functional theory (DFT) was used to obtain microscopic structures of heterogeneous catalysts based on rhodium supported on a metal oxide (-Al2O3). Two different methodologies were used.
Roscioni, Otello Maria
core
Advanced Functional Materials, EarlyView.This work presents a dual‐function interface engineering strategy using PEACl to suppress the formation of the non‐perovskite δ‐FAPbI3 phase at the critical SnO2 buried interface. This approach enables the direct crystallization of the photoactive α‐phase, yielding highly efficient and stable rigid (25.6%) and flexible perovskite solar cells with ...
Xiao Wu +7 more
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Advanced Functional Materials, EarlyView.Lithium iron phosphate (LFP) accounts for over 50% of the global cathode market, underscoring the need for efficient recycling and regeneration. We propose a dual‐salt carbothermal shock (CTS) strategy using LiI and NaI to in situ repair Li vacancies.
Yanjuan Li +7 more
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Exciton Binding Energy of Phosphorescent Emitter Molecules in Organic Light‐Emitting Diodes
Advanced Functional Materials, EarlyView.Energy level alignment is key to efficient OLED design, yet determining LUMO energies remains challenging. A methodology based on field‐induced dissociation and kinetic Monte Carlo simulations is presented to extract LUMO energies of iridium‐based phosphorescent emitters from their exciton binding energy.
Hiroki Tomita +6 more
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