Results 131 to 140 of about 93,451 (264)

Synthesis and Electronic Structure of the Fractionally Occupied Double Perovskite EuTa2O6 with Ordered Europium Vacancies

Advanced Functional Materials, EarlyView.
Two‐dimensional electronic states are the foundation of modern semiconductor technology. Here, we report molecular‐beam epitaxy growth of fractional double perovskite, EuTa2O6. Reciprocal space mapping and transmission electron microscopy confirm a layered ordering of A‐site cations.
Tobias Schwaigert, Ali Barooni, Benjamin Gregory, Paul Malinowski, Anirudh Tenneti, Sonia Hasko, Brenan Palazzolo, Jeffrey W Hodgson, Brendan Faeth, Patrick M. Woodward, Kyle M. Shen, Andrej Singer, Maryam Ghazisaeidi, Salva Salmani‐Rezaie, Darrell G. Schlom, Kaveh Ahadi   +15 more
wiley   +1 more source

VeloxChem: Large-Scale DFT Calculations of Geometric Derivatives up to Second Order for Simulation of IR Spectra. [PDF]

J Phys Chem A
Andersen JH, Brumboiu IE, Hodecker M, Li X, Norman P, Rinkevicius Z.   +5 more
europepmc   +1 more source

The Structural and Electrochemical Properties of CuCoO₂ Crystalline Nanopowders and Thin Films: Conductivity Experimental Analysis and Insights from Density Functional Theory (DFT) Calculations

, 2023
Hasnae Chfii, Amal Bouich, Andreu Andrio, Joeluis Cerutti Torres, Bernabé Marí Soucase, Pablo Palacios, Mohammed Abd Lefdil, Vicente Compañ   +7 more
openalex   +2 more sources

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

Influence of hydrogen on the cohesion and charge density distribution in bcc iron matrix by DFT calculations. [PDF]

Sci Rep
Liu Y, Qiu F, Qu D.
europepmc   +1 more source

Identification of superconductivity mechanisms and prediction of new materials using Density Functional Theory (DFT) calculations

, 2018
José A. Alarco, Peter C. Talbot, Ian D.R. Mackinnon   +2 more
openalex   +1 more source

Antioxidant potential of curcumin-related compounds studied by chemiluminescence kinetics, chain-breaking efficiencies, scavenging activity (ORAC) and DFT calculations [PDF]

, 2015
Adriana Slavova‐Kazakova, Silvia Angelova, T. L. Veprintsev, Petko Denev, Davide Fabbri, Maria Antonietta Dettori, Maria Kratchanova, Vladimir V. Naumov, Aleksei V. Trofimov, R. F. Vasil′ev, Giovanna Delogu, V. D. Kancheva   +11 more
openalex   +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

Exploring the Mechanism of Ammonium Dinitramide Synthesis through DFT Calculations. [PDF]

ACS Omega
Queiroz LMSV, Fernandes GFS, Silva JRC, Machado FBC, Ferrão LFA.   +4 more
europepmc   +1 more source

Synthesis, DFT calculations, and molecular docking of phthalimide-triazole based p-tert -butylcalix[4]arene derivative and its analogue with antimicrobial, antiquorum-sensing, and antibiofilm properties

Alfred Ngenge Tamfu, Selahattin Bozkurt, Özgür Ceylan, El Hassane Anouar   +3 more
openalex   +1 more source