Results 71 to 80 of about 379,294 (295)
AIP Advances, 2023 A novel method for estimating the elastic modulus of doped semiconductors using ab initio calculation is demonstrated for a Si crystal. The elastic modulus of various materials basically depends on lattice constants on which dependence is shown by ab ...
Eiji Kamiyama, Koji Sueoka
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Opacity data for HCN and HNC from a new ab initio line list [PDF]
, 2002 A new extensive ab initio rotation-vibration HCN/HNC line list is presented. The line list contains rotation-vibration energy levels, line frequencies, and line strengths for transitions between states with energy less than 18,000 cm-1 and with J≤60 ...
Harris, G.J. +2 more
core +1 more source
Accelerated Discovery of High Performance Ni3S4/Ni3Mo HER Catalysts via Bayesian Optimization
Advanced Functional Materials, EarlyView.Integrated workflow accelerates the catalyst discovery of hydrogen evolution reaction via Bayesian optimization. An experiment‐trained surrogate model proposes synthesis conditions, guiding iterative refinement using electrochemical performance metrics.
Namuersaihan Namuersaihan +9 more
wiley +1 more source
Ab Initio Theory of Light-ion Reactions
, 2010 The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics.
Al Falou +11 more
core +2 more sources
, 2017 Due to the difficulties found in the direct solution of the Schrodinger equation, different simplified approaches were proposed and are nowadays widely used. Among them, those most usually employed are the Hartree–Fock and the Density Functional Theory, which we revisit in the present chapter.
Chinesta, Francisco +1 more
openaire +3 more sources
Advanced Functional Materials, EarlyView.Tin hexathiophosphate memristors leverage intrinsic nanopores together with a guided filament formation strategy to regulate titanium ion motion and switching behavior. The devices support reliable nonvolatile memory and reconfigurable logic‐in‐memory, demonstrating 14 Boolean logic functions in a single cell.
Thaw Tint Te Tun +7 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
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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
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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
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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
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