Results 201 to 210 of about 764,877 (372)

Investigating catechol adsorption to the ZnO (101̄0) surface with and without an oxygen vacancies using the DFT-D2 method. [PDF]

RSC Adv
Kamal N, De AK, Shrivastava A, Sinha I.
europepmc   +1 more source

Synthesis, anti-bacterial evaluation, DFT study and molecular docking as a potential 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 inhibitors of a novel Schiff bases

, 2020
Ahmed S. Al‐Janabi, Amin O. Elzupir, Tarek A. Yousef   +2 more
openalex   +2 more sources

Pseudopotentials for high-throughput DFT calculations [PDF]

, 2013
K. Garrity, J. Bennett, K. Rabe, D. Vanderbilt   +3 more
semanticscholar   +1 more source

Tailoring Redox Active Sites with Dual‐Interfacial Electric Fields for Concurrent Photocatalytic Biomass Valorization and H2 Production

Advanced Functional Materials, EarlyView.
A rationally engineered bifunctional photocatalyst is reported, which achieves simultaneous selective oxidation of biomass‐derived 5‐hydroxymethylfurfural (HMF) to 2,5‐diformylfuran (DFF) and efficient H2 evolution. By precisely positioning Au and Co3O4 on Zn3In2S6 nanosheet, dual interfacial electric fields are well constructed to spatially separate ...
Shiqing Li, Sugang Meng, Huijun Zhang, Alain R. Puente‐Santiago, Zhongliao Wang, Shifu Chen, Mario J. Muñoz‐Batista, Yu‐Ming Zheng, Bo Weng   +8 more
wiley   +1 more source

What a Difference a Water Molecule Makes-A Combined Experimental/Theoretical Study on 2,3,5-triphenyl-2<i>H</i>-tetrazol-3-ium Chloride Hydrate in Solution and the Solid-State. [PDF]

Molecules
Bechaieb R, El-Tohamy MF, AlRabiah H, Mostafa GAE, E Silva BP, Niazi M, Klein A.   +6 more
europepmc   +1 more source

Emerging 2D Materials and Their Hybrid Nanostructures for Label‐Free Optical Biosensing: Recent Progress and Outlook

Advanced Functional Materials, EarlyView.
This review highlights recent advances in label‐free optical biosensors based on 2D materials and rationally designed mixed‐dimensional nanohybrids, emphasizing their synergistic effects and novel functionalities. It also discusses multifunctional sensing platforms and the integration of machine learning for intelligent data analysis.
Xinyi Li, Yonghao Fu, Yuehe Lin, Dan Du
wiley   +1 more source

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source

The Electronic Structure of Planar Rhombic Co₂O₂. [PDF]

J Phys Chem A
Du D, Xiao N, Li X, Dimitrova M, Sundholm D, Xiong XG.   +5 more
europepmc   +1 more source

Defects Dynamic in Photo‐Excited CeO2 and their Influence on CO2 Photoreduction

Advanced Functional Materials, EarlyView.
X‐ray photoelectron spectroscopy study under light excitation is presented to track the defect dynamic (Ce4+ to Ce3+) in CeO2. Surface enhanced Raman spectroscopy confirmed the key role of Ce3+ states in controlling charge and energy transfer across the CeO2‐dye molecule interface.
Rambabu Yalavarthi, Shashi B. Mishra, Olivier Henrotte, Emiliano Cortes   +3 more
wiley   +1 more source

Density functional theory-accelerated design of perovskite quantum dots: unlocking atomic-level control for next-generation optoelectronics and sensors. [PDF]

RSC Adv
Al Omari RH, Aldulaimi A, Rekha MM, Ray S, Salim Waleed O, Surya CP, Sharma R, Jain V, Noorizaeh H.   +8 more
europepmc   +1 more source