Results 111 to 120 of about 1,238,882 (296)
Dirac Semimetallicity Enabled by Stripe Antiferromagnetism in Monolayer FeSe
Advanced Functional Materials, EarlyView.In monolayer FeSe, stripe antiferromagnetic order selectively breaks mirror symmetry, enabling odd inter‐orbital hybridization between opposite‐parity Fe 3d states. This mechanism stabilizes symmetry‐protected Dirac nodes with nontrivial Wilson‐loop topology and edge states, accompanied by a strong orbital diamagnetic susceptibility as an experimental ...
Darius‐Alexandru Deaconu +5 more
wiley +1 more source
, 2018 QM/MM and DFT calculations show that CO2is released easily after CO oxidation in Mo–Cu carbon monoxide dehydrogenase.
Kai Xu, Hajime Hirao
core +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
Advanced Functional Materials, EarlyView.The APTES linker establishes a permanent interfacial dipole, reducing the work function of n‐GaN from 3.55 to 3.29 eV. This strengthens the built‐in electric field, significantly accelerating hole extraction to drive the oxygen evolution reaction (OER). Ultimately, this tailored charge‐separation architecture achieves a remarkable 4.78‐fold enhancement
Jeong‐Kyun Oh +15 more
wiley +1 more source
, 2016 Due to the contraints imposed on the optimization of oxygen evolution reaction (OER) catalysts, the correlations between adsorption energies of OER intermediates have received considerable interest. Computation has made important contributions uncovering
Jun Cheng (194158) +3 more
core +1 more source
Endosomal Escape of siRNA Polyplexes: A Molecular Dynamics Perspective on Underlying Mechanisms
Advanced Functional Materials, EarlyView.Molecular dynamics simulations reveal distinct endosomal escape mechanisms of siRNA nanoparticles, ranging from electrostatic membrane attachment to hydrophobic membrane fusion. Hydrophobic residues and anionic endosomal lipids emerge as key determinants of membrane disruption, linking molecular interactions to experimental delivery performance and ...
Katharina M. Steinegger +5 more
wiley +1 more source
Official repository of study of calcitriol interaction with the vitamin D receptor using DFT and TD-DFT calculations, by Vanessa Regina Miranda, Nelson Henrique Morgon.
Miranda, Vanessa Regina +1 more
core +1 more source
DFT calculations for structural prediction and applications of intercalated lamellar compounds
, 2018 This review lists some relevant types of intercalated lamellar materials and applications of DFT calculations in these materials.
Inna M. Nangoi +10 more
core +1 more source
Advanced Functional Materials, EarlyView.Neuromorphic plasticity in OECTs is governed by the post‐stimulus evolution of coupled ionic and electronic states. Semiconductor chemistry and morphology, electrolyte composition and interfaces, and device architecture regulate ion injection, transport, confinement, and release, shifting responses from rapidly relaxing STP to metastable memory and ...
Inho Lee +9 more
wiley +1 more source
Molecular Bridges for 2D Nanomaterials
Advanced Functional Materials, EarlyView.Molecular cross‐linking provides a versatile strategy to engineer interfaces in 2D materials. By tuning the linker backbone, binding mode, and interflake spacing, molecular bridges can regulate charge transport, mechanical integrity, chemical functionality, and processing.
Yudhajit Bhattacharjee +3 more
wiley +1 more source