Results 81 to 90 of about 170,778 (310)
Polymorph‐Specific Electronic Transduction in WO3 during Molecular Sensing
Advanced Materials, EarlyView.Metal‐oxide polymorphs with similar surface chemistry can nevertheless exhibit distinct sensing properties. In γ‐ and ε‐WO3, analyte adsorption appears comparable; yet, only ε‐WO3 induces a pronounced lattice electronic perturbation that accommodates charge in sub‐conduction band minimum states.
Matteo D'Andria +6 more
wiley +1 more source
Computational and Structural Biotechnology Journal, 2016 In silico analysis of DNA sequences is an important area of computational biology in the post-genomic era. Over the past two decades, computational approaches for ab initio prediction of gene structure from genome sequence alone have largely facilitated ...
Ying Huang, Shi-Yi Chen, Feilong Deng
doaj +1 more source
Ab initio Calculations of Lepton-Nucleus Scattering
Frontiers in Physics, 2020 The advent of high precision measurements of neutrinos and their oscillations calls for accurate predictions of their interactions with nuclear targets utilized in the detectors.
Noemi Rocco, Noemi Rocco
doaj +1 more source
Workshop report. Linear-Scaling Ab Initio Calculations: Applications and Future Directions
, 2007 The study of properties and of processes in materials, frequently hinges upon understanding phenomena which originate at the atomic level. In such cases the accurate description of the interactions between large numbers of atoms is critical and in turn ...
Fattebert, Jean-Luc +4 more
core
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
, 2022 Ab initio molecular dynamics can be massively accelerated using equivariant neural networks applicable to predict the properties of electrolyte solutions for predictive design in materials applications.
Junji Zhang +5 more
core +1 more source
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
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
, 2023 Arylazopyrazoles (AAPs) are an important class of molecular photoswitches with high photostationary states (PSS) and long thermal lifetimes. The ultrafast photoisomerization of four water-soluble arylazopyrazoles, all of them featuring an ortho ...
Katharina, Ziegler +6 more
core +1 more source