Results 61 to 70 of about 174,741 (346)
Quantum Monte Carlo study of inhomogeneous neutron matter
, 2012 We present an ab-initio study of neutron drops. We use Quantum Monte Carlo techniques to calculate the energy up to 54 neutrons in different external potentials, and we compare the results with Skyrme forces.
Carlson J +3 more
core +1 more source
Advanced Functional Materials, EarlyView.A FeN4─O/Clu@NC‐0.1Ac catalyst containing atomically‐dispersed FeN4─O sites (medium‐spin Fe2+) and Fe clusters delivered a half‐wave potential of 0.89 V for ORR and an overpotential of 330 mV at 10 mA cm−2 for OER in 0.1 m KOH. When the catalyst was used in a rechargeable Zn–air battery, a power density of 284.5 mW cm−2 was achieved with excellent ...
Yongfang Zhou +8 more
wiley +1 more source
Ab-initio calculation of band alignments for opto-electronic simulations
AIP Advances, 2019 A modified core-to-valence band maximum approach is applied to calculate band offsets of strained III/V semiconductor hetero junctions. The method is used for the analysis of (In,Ga)As/GaAs/Ga(As,Sb) multi-quantum well structures.
Jan Oliver Oelerich +3 more
doaj +1 more source
Química Nova, 2004 Four different pseudopotentials and three methodologies were employed in the calculation of the geometry and the frequencies of metal complexes like [M(NH3)2X2] [X=halogen, M=Zn, Cd], and [Hg(NH3)2]Cl2.
Tiago Giannerini +2 more
doaj +1 more source
Self-vacancies in Gallium Arsenide: an ab initio calculation
, 2004 We report here a reexamination of the static properties of vacancies in GaAs by means of first-principles density-functional calculations using localized basis sets.
B.-H. Cheong +5 more
core +1 more source
Lithium Intercalation in the Anisotropic Van Der Waals Semiconductor CrSBr
Advanced Functional Materials, EarlyView.We report the lithium intercalation in the layered van der Waals crystal CrSBr, revealing strongly anisotropic ion‐migration dynamics. Optical and electrical characterization of exfoliated CrSBr shows lithium diffusion coefficients that differ by more than an order of magnitude along a‐ and b‐directions, consistent with molecular dynamics simulations ...
Kseniia Mosina +13 more
wiley +1 more source
Electromagnetic moments of the antimony isotopes 112−133Sb
Physics Letters B, 2023 Nuclear moments of the antimony isotopes 113−133Sb are measured by collinear laser spectroscopy and used to benchmark phenomenological shell-model and ab initio calculations in the valence-space in-medium similarity renormalization group (VS-IMSRG).
S. Lechner +24 more
doaj +1 more source
Guiding ab initio calculations by alchemical derivatives [PDF]
The Journal of Chemical Physics, 2016 We assess the concept of alchemical transformations for predicting how a further and not-tested change in composition would change materials properties. This might help to guide ab initio calculations through multidimensional property-composition spaces.
To Baben, M. +2 more
openaire +4 more sources
Predicting Atomic Charges in MOFs by Topological Charge Equilibration
Advanced Functional Materials, EarlyView.An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi +2 more
wiley +1 more source
Advanced Functional Materials, EarlyView.This study demonstrates coherent control of 15N nuclear spins coupled to VB−${\text{V}}_{\text{B}}^{-}$ centers in isotope‐enriched hexagonal boron nitride. Selective addressing via spin‐state mixing enables Rabi driving, quantum gates, and coherence times exceeding 10 μs$\umu{\rm s}$.
Adalbert Tibiássy +6 more
wiley +1 more source