Results 141 to 150 of about 1,180,755 (291)

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

Simultaneous <i>in situ</i> synthesis and loading of magnetite for dye wastewater remediation: adsorption study and DFT calculations. [PDF]

RSC Adv
Farghal HH, Mohamed MS, Abokifa AA, El-Sayed MMH.   +3 more
europepmc   +1 more source

Interface control, DFT calculation

Test of different interfaces, comparison with DFT ...
openaire   +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

Imidazolium-derived ionic liquid as a steel corrosion inhibitor in acidic media: a synergistic study of experiments and DFT calculations. [PDF]

RSC Adv
Alsaedi WH, Alharbi TMD, Alahmadi M, Alsulami IK, Bedair MA, Aoun SB.   +5 more
europepmc   +1 more source

Self‐Assembled Monolayers in p–i–n Perovskite Solar Cells: Molecular Design, Interfacial Engineering, and Machine Learning–Accelerated Material Discovery

Advanced Materials, EarlyView.
This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley   +1 more source

DFT Calculations of Structure and IR Spectra of Gd₂@C₈₂ Endofullerenes. [PDF]

Molecules
Nechaev IV, Krisilov AV, Chernov VE, Holyavka MG.   +3 more
europepmc   +1 more source

n‐Type Polymer Radio Frequency Rectifiers Operating at 18.5 GHz

Advanced Materials, EarlyView.
Combining an n‐doped polymer semiconductor with wafer‐scale asymmetric planar electrodes featuring work function‐engineered contacts yields radio‐frequency diodes and rectifying circuits operating at up to 18.5 GHz. The devices combine scalable manufacturing with an operating frequency previously unattainable by large‐area organic electronics ...
Lazaros Panagiotidis, Filip Aniés, Yiyang Yu, Mohammed Ghadiyali, Hendrik Faber, Zhanibek Bizak, Youssef Kabri, Pavlos Tzourmpakis, Suman Mandal, Linqu Luo, Temur Maksudov, Mohamad Insan Nugraha, Harold F. Mazo‐Mantilla, Patrice Vanelle, Julie Broggi, Khaled N. Salama, Udo Schwingenschlögl, Martin Heeney, Atif Shamim, Thomas D. Anthopoulos   +19 more
wiley   +1 more source

Conformational Analysis of Novel Benzene-1,3-Disulfonamide-Based Cycloalkynes Through X-Ray Crystallography, DFT Calculations, and NMR Spectroscopy. [PDF]

Molecules
Kaneda K, Koideya T, Tsuda H, Katakura H, Fukaya H, Yamagishi T.   +5 more
europepmc   +1 more source

TD-DFT calculations for ECD spectroscopic study

: TD-DFT calculations for ...
Herrebout, Wouter
core