Results 131 to 140 of about 1,180,755 (291)

Charge‐Polarized Ni─S4 Single‐Atom Sites Drive Selective Photoreforming of Poly(lactic acid) to Lactate and Hydrogen

open access: yesAdvanced Functional Materials, EarlyView.
Atomically dispersed Ni–S4 sites on CdS nanorods induce interfacial charge polarization, directing photogenerated electrons to H2 evolution and holes to selective ester‐bond cleavage of poly(lactic acid). Without sacrificial reagents, this charge‐coupled system produces lactate while suppressing overoxidation, achieving an H2 evolution rate of 41.74 ...
Yu Yao   +8 more
wiley   +1 more source

A computational study of supported rhodium catalysts

open access: yes, 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   +1 more source

Hybrid Ferroelectric Tunnel Junctions with Intrinsic Nonlinearity and Self‐Rectification via Interfacial Reconstruction

open access: yesAdvanced Functional Materials, EarlyView.
Rapid thermal annealing reconstructs the BCFO/Nb:STO interface into an atomically thin reconstructed interfacial layer, which reshapes the tunneling barrier and converts a high‐TER ferroelectric tunnel junction into an intrinsically nonlinear, self‐rectifying device.
Hojin Lee   +21 more
wiley   +1 more source

Chemical Strategies for Multistimuli Responsive Dynamic Covalent Materials in Regenerative Medicine

open access: yesAdvanced Healthcare Materials, EarlyView.
Multistimuli responsive dynamic covalent materials integrate reversible chemistry with the complex chemical, mechanical, and biochemical cues of regenerative environments. This review highlights chemical strategies based on orthogonal dynamic bonds, multicomponent networks, and hierarchical architectures to regulate mechanics, degradation, and ...
Saurabh Joshi   +2 more
wiley   +1 more source

Lignin Mimicking Protein Methylation Augments the Efficacy of FOLFOX Chemotherapy by Anchoring Thymidylate Synthase

open access: yesAdvanced Materials, EarlyView.
Lignin‐mimicking protein methylation can enhance the efficacy and mitigate the toxicity of the classic FOLFOX chemotherapy regimen. ABSTRACT FOLFOX has served as the standard chemotherapy regimen for advanced stages, specifically in the treatment of pancreatic, colorectal, and bladder cancers.
Shiyao Song   +14 more
wiley   +1 more source

Spectral Calculations with DFT

open access: yes, 2018
Ataf Ali Altaf   +2 more
openaire   +2 more sources

DFT Calculations

open access: yes
Raw data supporting the publication submitted to J. Org. Chem. Files Reverse_anomeric_effect: Directory of input files to assess the influence of hyperconjugation, lone pair delocalization, and electrostatic repulsion on the anomeric preferences ...
Nina Habanová   +2 more
core  

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

open access: yesAdvanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu   +3 more
wiley   +1 more source

Evidence for Itinerant Ferromagnetic Flat Bands Producing Large Transverse Responses

open access: yesAdvanced Materials, EarlyView.
Itinerant ferromagnetic flat bands are demonstrated in GdCo5 with a high Curie temperature of 940K, a stacked honeycomb–kagome lattice, through angle‐resolved photoemission spectroscopy and magneto‐thermoelectric measurements. These topological flat bands generate large Berry curvaturte, producing gigantic anomalous Nernst effect with record‐high ...
Susumu Minami   +15 more
wiley   +1 more source

Sub‐Nanometer Curvature Unlocks Quantum Orbital Flexoelectricity in Graphene

open access: yesAdvanced Materials, EarlyView.
In self‐assembled, reproducible, large‐area, quasi‐pristine graphene nanowrinkles, extreme curvature forces out‐of‐plane π‐electrons toward hybridization, driving a transition from classical to quantum orbital flexoelectricity. As curvature approaches the fundamental physical limit set by the C─C bond length, the resulting polarization increases by ...
Sathvik Ajay Iyengar   +8 more
wiley   +1 more source

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