Results 91 to 100 of about 170,778 (310)
Advanced Materials, EarlyView.This review highlights the role of self‐assembled monolayers (SAMs) in perovskite solar cells, covering molecular engineering, multifunctional interface regulation, machine learning (ML) accelerated discovery, advanced device architectures, and pathways toward scalable fabrication and commercialization for high‐efficiency and stable single‐junction and
Asmat Ullah, Ying Luo, Stefaan De Wolf
wiley +1 more source
Ab Initio Few-Mode Theory for Quantum Potential Scattering Problems
Physical Review X, 2020 Few-mode models are a cornerstone of the theoretical work in quantum optics, with the famous single-mode Jaynes-Cummings model being only the most prominent example.
Dominik Lentrodt, Jörg Evers
doaj +1 more source
Ab Initio Molecular Dynamics Study of Heterogeneity at Amorphous Silica/Water Interface
, 2022 We study the surface heterogeneity of the amorphous silica/water interface by ab initio molecular dynamics simulations. The structure of bulk amorphous silica produced by thermal annealing and the silanol (Si-OH) density at the silica surface reproduce ...
Tatsuya, Joutsuka
core +1 more source
Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?
Advanced Materials, EarlyView.The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley +1 more source
DFT-based ab-initio study of half-Heusler KCaP compound
, 2018 An ab-initio study of structural, elastic, electronic and optical properties of KCaP compound with space group F (4) over bar 3m have been reported using the plane-wave pseudo-potential technique based on density functional theory under pressure effect ...
SÜRÜCÜ, GÖKHAN +2 more
core
Switchable Magnonic Crystals Based on Spin Crossover/CrSBr Heterostructures
Advanced Materials, EarlyView.Multiscale modeling is employed to investigate the functionality of a light‐controlled, tunable magnonic crystal based on spin‐crossover Fe‐pz molecules integrated with a monolayer of CrSBr. Ab initio simulations confirm that the molecules remain functional on the CrSBr surface, while a semiclassical elastic model demonstrates that light‐induced ...
Andrei Shumilin +4 more
wiley +1 more source
ELECTRON-ARGON SCATTERING: A HIGH ANGLE MINIMUM IN DIFFERENTIAL CROSS SECTIONS
TASK Quarterly, 2001 Ab initio relativistic calculations of the high angle differential cross section minimum have been presented. Theoretical method is based on the Dirac-Hartree-Fock scattering equation.
VIOLETTA KONOPIŃSKA +2 more
doaj
Short range correlations and the isospin dependence of nuclear correlation functions
Physics Letters B, 2018 Pair densities and associated correlation functions provide a critical tool for introducing many-body correlations into a wide-range of effective theories.
R. Cruz-Torres +7 more
doaj +1 more source
Organocatálise de reações Sn2 [PDF]
, 2006 Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro Tecnológico. Programa de Pós-graduação em Engenharia QuímicaUm estudo detalhado dos possíveis caminhos da reação do íon cianeto com cloreto de etila em solução de DMSO foi realizado ...
Almerindo, Gizelle Inácio
core
Ab Initio Prediction of Metal-Organic Framework Structures
, 2019 Metal-organic frameworks (MOFs) have emerged as highly versatile materials with applications in gas storage and separation, solar light energy harvesting and photocatalysis.
Andrew J., Morris +5 more
core +1 more source