Results 81 to 90 of about 1,610,034 (354)
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
Organic Materials of Tomorrow: Horizons of Artificial Intelligence
Advanced Materials, EarlyView.This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena +3 more
wiley +1 more source
Quantum plasmonics: from jellium models to ab initio calculations
Nanophotonics, 2016 Light-matter interaction in plasmonic nanostructures is often treated within the realm of classical optics. However, recent experimental findings show the need to go beyond the classical models to explain and predict the plasmonic response at the ...
Varas Alejandro +4 more
doaj +1 more source
Collective rotation from ab initio theory [PDF]
, 2015 Through ab initio approaches in nuclear theory, we may now seek to quantitatively understand the wealth of nuclear collective phenomena starting from the underlying internucleon interactions.
Caprio, Mark A +3 more
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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
Rotating Neutron Stars with Relativistic Ab Initio Calculations
The Astrophysical JournalThe equation of state (EOS) of extremely dense matter is crucial for understanding the properties of rotating neutron stars. Starting from the widely used realistic Bonn potentials rooted in a relativistic framework, we derive EOSs by performing state-of-
Xiaoying Qu, Sibo Wang, Hui Tong
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Generalized Stacking Fault Energies of Aluminum Alloys–Density Functional Theory Calculations
Metals, 2018 Generalized stacking fault energies of aluminum alloys were calculated using density functional theory. Stacking fault energy of aluminum alloys was correlated with the d-electrons number of transition metal alloying elements. The tendency to twinning is
Marek Muzyk +2 more
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Advanced Materials, EarlyView.A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim +11 more
wiley +1 more source
Two-Dimensional Materials from Data Filtering and Ab Initio Calculations
Physical Review X, 2013 Progress in materials science depends on the ability to discover new materials and to obtain and understand their properties. This has recently become particularly apparent for compounds with reduced dimensionality, which often display unexpected ...
S. Lebègue +4 more
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, 2019 Citation: 'ab initio calculations' in the IUPAC Compendium of Chemical Terminology, 3rd ed.; International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. 10.1351/goldbook.AT06946 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
openaire +1 more source