Results 81 to 90 of about 258,611 (317)
Advanced Functional Materials, EarlyView.A bilayer “Anchor‐and‐Seal” passivation strategy using EDAI2 and 4MeO‐PEAI effectively mitigates surface defects in vacuum‐processed perovskite films through synergistic hydrogen bonding and Lewis base coordination. This approach optimizes interfacial energy alignment and suppresses non‐radiative recombination, enabling vacuum‐deposited p‐i‐n ...
Mohammadhossein Kohan +4 more
wiley +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2020 In the title compound, C22H27NO, the piperidine ring adopts a chair conformation. The dihedral angles between the mean plane of the piperidine ring and the phenyl rings are 89.78 (7) and 48.30 (8)°.
P. Periyannan +4 more
doaj +1 more source
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
, 2018 This letter highlights additional mathematical relationships between the Fermi–Löwdin orbital self-interaction correction (FLO-SIC) formalism and the localization equation constraints in SIC-DFT.
Bryan M. Wong (1266129) +3 more
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, 2021 UIr has been discussed as a rare example of a noncentrosymmetric, ferromagnetic superconductor crystallizing in the acentric PdBi structure type (P21, mP16). Here we present a new structure model for UIr.
Florian Kraus +11 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
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
wiley +1 more source
Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: the QD-DFT/MRCI(2) method
We describe a procedure for the calculation of quasi-diabatic states within the recently introduced DFT/MRCI(2) framework [J. Chem. Phys., 157, 164103 (2022)]. Based on an effective Hamiltonian formalism, the proposed procedure, which we term QD-DFT/MRCI(
Simon, Neville, Michael, Schuurman
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, 2023 These files are the atomic coordinates of Ir/NPG or Ir/NG structures.
Hao Cao (16454793)
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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
wiley +1 more source