Results 191 to 200 of about 2,318,291 (294)

Electrochemical Formation of BiVO4/BiPO4 Photoanodes for Enhanced Selectivity toward H2O2 Generation

Advanced Functional Materials, EarlyView.
In acidic KPi, V dissolves from the BiVO4 lattice, while adsorbed phosphate reacts with the electrode under an external bias, forming a BiPO4 surface layer. This BiPO4 layer exhibits stronger bicarbonate adsorption, redirecting the water oxidation pathway toward two‐electron H2O2 production.
Kaijian Zhu, Xinyi Zhang, Lan Wen, Hongjiang Chen, Yudhistira Tirtayasri Amrillah, Vivi Fauzia, Hongzhen Dong, Shaoqiang Su, Wenjun Luo, Ferry Anggoro Ardy Nugroho, Patrick H.‐L. Sit, Yun Hau Ng, Fatwa F. Abdi   +12 more
wiley   +1 more source

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents. [PDF]

Sci Data
Williams NJ, Kabalan L, Stojanovic L, Zólyomi V, Pyzer-Knapp EO.   +4 more
europepmc   +1 more source

The Dynamics of Interfacial Trap States in High‐Detectivity Near‐Infrared Photomultiplication Organic Photodetectors

Advanced Functional Materials, EarlyView.
Photomultiplication organic photodetectors (PM OPDs) are an attractive strategy for health‐monitoring. Here, PM‐OPDs are reported with a specific detectivity of 5.7 × 1012 Jones and external quantum efficiency values of 3500% under −10 V. The dynamics of carrier trapping in these devices are elucidated through trap selective spectroscopical techniques.
Marie Houot, Zhuoran Qiao, Beier Hu, Davide Nodari, Francesco Furlan, Filip Aniés, Yicheng Yang, Martin Heeney, Artem A. Bakulin, Nicola Gasparini   +9 more
wiley   +1 more source

Predicting DNA Reactions with a Quantum Chemistry-Based Deep Learning Model. [PDF]

Adv Sci (Weinh)
Wang L, Li N, Cao M, Zhu Y, Xiong X, Li L, Zhu T, Pei H.   +7 more
europepmc   +1 more source

Thickness‐Dependent Skyrmion Evolution in Fe3GeTe2 During Magnetization Reversal

Advanced Functional Materials, EarlyView.
Thickness‐ and field‐dependent magnetic domain behavior in 2D van der Waals Fe3GeTe2 is studied using Lorentz TEM and micromagnetic simulations. A patch‐like domain phase evolves from skyrmions during magnetization reversal, and step edges between thickness regions act as pinning sites.
Jennifer Garland, John Fullerton, PeiYu Cai, Rabindra Basnet, Santosh Karki Chhetri, Jin Hu, Elton J. G. Santos, Yue Li, Charudatta Phatak, Amanda Petford‐Long   +9 more
wiley   +1 more source

Convergent Protocols for Computing Protein-Ligand Interaction Energies Using Fragment-Based Quantum Chemistry. [PDF]

J Chem Theory Comput
Bowling PE, Broderick DR, Herbert JM.
europepmc   +1 more source

Multiple Twinning in Nacre and Aragonite

Advanced Functional Materials, EarlyView.
Electron backscatter diffraction map of a cluster of geologic aragonite, exhibiting single, double, and triple twins. The whole cluster is approximately 2 cm wide. Colors indicate crystal orientations, so that pixels where the a‐, b‐, and c‐axis is perpendicular to the image plane are green, red, and blue, respectively.
Connor A. Schmidt, William O. Nachlas, Bil Schneider, Xiaoming Mao, Eric Tambutté, Alexander A. Venn, Sylvie Tambutté, Pupa U. P. A. Gilbert   +7 more
wiley   +1 more source

Simulating Collision-Induced Dissociation Tandem Mass Spectrometry (CID-MS/MS) for the Blood Exposome Database Using Quantum Chemistry Methods - A Pilot Study. [PDF]

J Am Soc Mass Spectrom
Lee J, Barupal D.
europepmc   +1 more source

Bimetallic Nanoreactor Activates cGAS‐STING Pathway via mtDNA Release for Cancer Metalloimmunotherapy

Advanced Functional Materials, EarlyView.
A bimetallic Mn–Ca nanoreactor (MCC) is developed as a non‐nucleotide STING nanoagonist for cancer metalloimmunotherapy. MCC induces Ca2+ overload and hydroxyl radical generation, resulting in mitochondrial damage and mtDNA release. The released mtDNA cooperates with Mn2+ to robustly activate cGAS–STING signaling.
Xin Wang Mo, Nguyen Thi Nguyen, LiLi Guo, Ngoc Man Phan, Hyunsu Shin, Tae‐il Kim, Yu Seok Youn, Jaeyun Kim   +7 more
wiley   +1 more source

Quick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry. [PDF]

J Chem Inf Model
Bowling PE, Broderick DR, Herbert JM.
europepmc   +1 more source