Results 151 to 160 of about 137,687 (347)

A Detailed Experimental and Theoretical Study of the Crystalline and Electronic Structure of BaHf(1−x)ZrxS3 Solid Solutions (0 ≤ x ≤ 1)

open access: yesChemPhysChem, EarlyView.
A detailed study of the structural and electronic properties of solid solutions of chalcogenide perovskites BaHf(1−x)ZrxS3 by means of experimental (powder X‐ray diffraction and UV‐vis spectroscopy) and theoretical calculations is presented. The study reveals that the cell parameters decrease with Hf content, while its effect on bandgap values becomes ...
Lorenza Romagnoli   +2 more
wiley   +1 more source

Machine Learning Approaches in Soft Matter Molecular Simulation and Materials Characterization: Challenges and Perspectives

open access: yesChemPlusChem, EarlyView.
Rigorous frameworks construction toward the development of science‐based machine learning (ML) schemes: invocation of statistical learning and data‐driven methods within the diverse materials science fields, from materials characterization to molecular modeling utilizing domain knowledge to facilitate fundamental understanding and scientific discovery.
Niki Vergadou, Vassilios Constantoudis
wiley   +1 more source

Non‐Markovian Quantum Kinetic Simulations of Uniform Dense Plasmas: Mitigating the Aliasing Problem

open access: yesContributions to Plasma Physics, EarlyView.
ABSTRACT Dense quantum plasmas out of equilibrium are successfully modeled using quantum kinetic equations, such as the quantum Boltzmann, Landau, or Balescu–Lenard equation. However, these equations do not properly take into account correlation effects, which require the use of generalized non‐Markovian kinetic equations.
C. Makait, M. Bonitz
wiley   +1 more source

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