Results 101 to 110 of about 1,053,365 (324)
Advanced Functional Materials, EarlyView.Glyphosate (GLY) and its primary metabolite, aminomethylphosphonic acid (AMPA), are photodegraded using a poly(vinylidene fluoride) membrane with immobilized titanium dioxide (PVDF‐TiO2) in a continuous flow‐through operation under solar light. At optimized conditions, the PVDF‐TiO2 membrane achieved 95% GLY and 80% AMPA removal with •O2− as the ...
Phuong B. Trinh +4 more
wiley +1 more source
Scientific Reports, 2017 Modern ab initio methods have rapidly increased our understanding of solid state materials properties, chemical reactions, and the quantum interactions between atoms. However, poor scaling often renders direct ab initio calculations intractable for large
Brian Kolb +2 more
doaj +1 more source
Resolution of ab initio shapes determined from small-angle scattering
IUCrJ, 2016 Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of
Anne T. Tuukkanen +2 more
doaj +1 more source
Automatic Prediction of Surface Phase Diagrams Using Ab Initio Grand Canonical Monte Carlo
Journal of Physical Chemistry C, 2019 The properties of a material are often strongly influenced by its surfaces. Depending on the nature of the chemical bonding in a material, its surface can undergo a variety of stabilizing reconstructions that dramatically alter the chemical reactivity ...
R. Wexler, T. Qiu, A. Rappe
semanticscholar +1 more source
Ab Initio Theory of Gate Induced Gaps in Graphene Bilayers
, 2007 We study the gate voltage induced gap that occurs in graphene bilayers using \textit{ab initio} density functional theory. Our calculations confirm the qualitative picture suggested by phenomenological tight-binding and continuum models.
A. H. MacDonald +4 more
core +1 more source
Fermi Surface Nesting and Anomalous Hall Effect in Magnetically Frustrated Mn2PdIn
Advanced Functional Materials, EarlyView.Mn2PdIn, a frustrated inverse Heusler alloy, showing electronic‐structure driven anomalous Hall effect with Weyl crossings, Fermi‐surface nesting and near‐zero magnetization ideal for low‐magnetization spintronics. Abstract Noncollinear magnets with near‐zero net magnetization and nontrivial bulk electronic topology hold significant promise for ...
Afsar Ahmed +7 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
First-principles investigation of the Ni-Fe-Al system
, 2004 By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high technological
Faehnle, Manfred +2 more
core +1 more source
Advanced Functional Materials, EarlyView.The graphical abstract illustrates the synthesis pathway, morphological feature, and thermodynamic feasibility of entropy‐engineered NASICON cathodes for sodium‐ion batteries. Abstract Overcoming the energy density limitations of sodium‐ion batteries (NIBs) requires innovative strategies to optimize cathode materials.
Sharad Dnyanu Pinjari +9 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