Results 191 to 200 of about 258,611 (317)

Computational Estimation of Temperature-Dependent Gas Entropy of Hydrogen Isotopologues. [PDF]

ACS Omega
Stratton BJ, Yildirim E, Middleburgh SC.
europepmc   +1 more source

LEAD: Literature Enhanced Ab Initio Discovery of Nitride Dusting Layers for Enhanced Tunnel Magnetoresistance and Lower Resistance Magnetic Tunnel Junctions

Advanced Materials, EarlyView.
Magnetic tunnel junctions (MTJs) using MgO tunnel barriers face challenges of high resistance‐area product and low tunnel magnetoresistance (TMR). To discover alternative materials, Literature Enhanced Ab initio Discovery (LEAD) is developed. The LEAD‐predicted materials are theoretically evaluated, showing that MTJs with dusting of ScN or TiN on ...
Sabiq Islam, William S. Rogers, Chen‐Yu Hu, Ming‐Yuan Song, Xinyu Bao, Shehrin Sayed, Jean Anne C. Incorvia   +6 more
wiley   +1 more source

Density functional theory calculations, vibration spectral analysis and molecular docking of the antimicrobial agent 6-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-2-{[2-(morpholin-4-yl)ethyl] sulfanyl}pyrimidin-4(3H)-one

Open Chemistry, 2018
Almutairi Maha S., Soumya S., Al-Wabli Reem I., Joe I. Hubert, Attia Mohamed I.   +4 more
doaj   +1 more source

A machine learning-based workflow for transaminase selection. [PDF]

Chem Sci
Rago AJ, Raghavan P, Santiago-Capeles L, Zhang R, Wang Y, Coley CW.   +5 more
europepmc   +1 more source

Gapless Superconductivity From Extremely Dilute Magnetic Disorder in 2H‐NbSe2‐xSx

Advanced Materials, EarlyView.
We demonstrate that 2H‐NbSe2‐xSx hosts gapless superconductivity at unexpectedly low magnetic impurity concentrations. Combining STM, Bogoliubovde Gennes simulations, DFT, and quasiparticle interference, we comprehensively study the development of gapless behavior and show that SeS substitution reshapes the band structure, enhances nesting, and drives ...
Jose Antonio Moreno, Mercè Roig, Víctor Barrena, Edwin Herrera, Alberto M. Ruiz, Samuel Mañas‐Valero, Antón Fente, Anita Smeets, Jazmín Aragón, Yanina Fasano, Beilun Wu, Maria N. Gastiasoro, Eugenio Coronado, José J. Baldoví, Brian M. Andersen, Isabel Guillamón, Hermann Suderow   +16 more
wiley   +1 more source

Lattice‐Matched 2D Template Enables Efficient Cesium Tin Halide Perovskite Solar Cells

Advanced Materials, EarlyView.
Lattice‐matched 2D perovskite PEA2CsSn2I7 templates the out‐of‐plane growth of inorganic 3D γ‐CsSnI3 along the (110) plane, forming highly oriented 2D/3D tin halide perovskite heterostructures. With reduced trap states and mitigated δ‐phase impurities, the CsSnI3‐based solar cells achieve a power conversion efficiency of 15.27% and maintain stable ...
Hongzhe Anna Xu, Dongxu He, Wencai Zhou, Julian A. Steele, Zhiliang Wang, Zitong Wang, Chengxi Zhang, Shanshan Ding, Bowei Zhang, Huiyuan Cheng, Mengmeng Hao, Jiangyu Hang, Can Zheng, Zilong Zheng, Peng Chen, Lianzhou Wang   +15 more
wiley   +1 more source

Molecular excitons in arylazopyrazole aggregates: a quantum chemical study. [PDF]

Sci Rep
Zehle A, Penschke C, Titov E.
europepmc   +1 more source

2D MOF with Intrinsic Porosity for Colorimetric Volatile Organic Compounds (VOCs) Detection

Advanced Materials, EarlyView.
An uncommon 2D MOF with intrinsic in‐plane porosity that can be mechanically exfoliated undergoes a distinct and reversible colour change upon exposure to various volatile organic compounds. ABSTRACT In this work, we report an uncommon 2D metal–organic framework (MOF) with intrinsic in‐plane porosity that undergoes a distinct and reversible colour ...
Sergio R. Gamarra, Alberto Fernández‐Alarcón, Joaquín Calbo, Enrique Ortí, Guillermo Mínguez Espallargas   +4 more
wiley   +1 more source

Oesophagogastrostomy Using Double-Flap Technique Following Resection of an Extensive Leiomyosarcoma in a Cat. [PDF]

Vet Med Sci
Hayakawa T, Ishigaki K, Watari T, Asano K.   +3 more
europepmc   +1 more source

Single‐Chromophore Homojunction Organic Solar Cells: A Path to Simplicity and Efficiency

Advanced Materials, EarlyView.
This perspective discusses how the intrinsic optoelectronic properties of organic semiconductors, their molecular packing in the solid‐state, and internal energetic gradients within a device can enable free‐charge carrier generation in homojunction organic solar cells.
Shaun McAnally, Paul L. Burn, Paul E. Shaw   +2 more
wiley   +1 more source