Results 81 to 90 of about 631,655 (244)
Evidence for Itinerant Ferromagnetic Flat Bands Producing Large Transverse Responses
Advanced Materials, EarlyView.Itinerant ferromagnetic flat bands are demonstrated in GdCo5 with a high Curie temperature of 940K, a stacked honeycomb–kagome lattice, through angle‐resolved photoemission spectroscopy and magneto‐thermoelectric measurements. These topological flat bands generate large Berry curvaturte, producing gigantic anomalous Nernst effect with record‐high ...
Susumu Minami +15 more
wiley +1 more source
Theoretical Model of EphA2-Ephrin A1 Inhibition
Molecules, 2018 This work aims at the theoretical description of EphA2-ephrin A1 inhibition by small molecules. Recently proposed ab initio-based scoring models, comprising long-range components of interaction energy, is tested on lithocholic acid class inhibitors of ...
Wiktoria Jedwabny +2 more
doaj +1 more source
Sub‐Nanometer Curvature Unlocks Quantum Orbital Flexoelectricity in Graphene
Advanced Materials, EarlyView.In self‐assembled, reproducible, large‐area, quasi‐pristine graphene nanowrinkles, extreme curvature forces out‐of‐plane π‐electrons toward hybridization, driving a transition from classical to quantum orbital flexoelectricity. As curvature approaches the fundamental physical limit set by the C─C bond length, the resulting polarization increases by ...
Sathvik Ajay Iyengar +8 more
wiley +1 more source
Performance comparison of ab initio protein structure prediction methods
Ain Shams Engineering Journal, 2019 Wet Lab methods used to resolve the native structure of a given protein such as X-ray Diffraction and NMR spectroscopy are time-consuming, expensive, and could be done multiple times due to failure.
Mohamad Yousef +2 more
doaj +1 more source
Knowledge tests for ab-initio pilot selction in civil aviation [PDF]
, 2010 A validity study was conducted for two purposes: to evaluate the importance of knowledge tests for pilot selection and to validate the knowledge tests of the German Aerospace Center.
Zierke, Oliver
core
Ab Initio Prediction of Metal-Organic Framework Structures [PDF]
, 2019 Metal-organic frameworks (MOFs) have emerged as highly versatile materials with applications in gas storage and separation, solar light energy harvesting and photocatalysis.
Andrew J., Morris +5 more
core +2 more sources
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 +6 more
wiley +1 more source
DFT-based ab-initio study of half-Heusler KCaP compound
, 2018 An ab-initio study of structural, elastic, electronic and optical properties of KCaP compound with space group F (4) over bar 3m have been reported using the plane-wave pseudo-potential technique based on density functional theory under pressure effect ...
SÜRÜCÜ, GÖKHAN +2 more
core
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
Ab Initio Few-Mode Theory for Quantum Potential Scattering Problems
Physical Review X, 2020 Few-mode models are a cornerstone of the theoretical work in quantum optics, with the famous single-mode Jaynes-Cummings model being only the most prominent example.
Dominik Lentrodt, Jörg Evers
doaj +1 more source