Results 141 to 150 of about 13,478,919 (312)
DFT + U as a reliable method for efficient ab initio calculations of nuclear materials
, 2016 Density functional theory (DFT)-based ab initio methods become standard research tools in various research fields, including nuclear materials science.
Kowalski, Piotr +5 more
core +1 more source
Single‐Chromophore Homojunction Organic Solar Cells: A Path to Simplicity and Efficiency
Advanced Materials, EarlyView.This perspective discusses how the intrinsic optoelectronic properties of organic semiconductors, their molecular packing in the solid‐state, and internal energetic gradients within a device can enable free‐charge carrier generation in homojunction organic solar cells.
Shaun McAnally +2 more
wiley +1 more source
Delta-Augmented Subsystem Density Functional Theory: A Study Across Diverse Systems
CHIMIAIn this study, we expand upon and benchmark the Kim–Gordon method (KG), a subsystem density functional theory (DFT) approach appended with a machine-learned correction to compensate for errors in the kinetic energy term and thereby match Kohn–Sham (KS ...
Michela Pauletti +2 more
doaj +1 more source
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
, 2014 We performed a density functional theory (DFT) study of the monazite-type ceramics using DFT+U method, where the Hubbard U parameters are derived ab initio, with the main goal in testing the predictive power of this computational method for modeling of f-
Dirk Bosbach +9 more
core +1 more source
n‐Type Polymer Radio Frequency Rectifiers Operating at 18.5 GHz
Advanced Materials, EarlyView.Combining an n‐doped polymer semiconductor with wafer‐scale asymmetric planar electrodes featuring work function‐engineered contacts yields radio‐frequency diodes and rectifying circuits operating at up to 18.5 GHz. The devices combine scalable manufacturing with an operating frequency previously unattainable by large‐area organic electronics ...
Lazaros Panagiotidis +19 more
wiley +1 more source
Electronic Properties of Triangle-Shaped Graphene Nanoflakes from TAO-DFT
, 2019 Reliable prediction of the properties of nanosystems with radical nature has been tremendously challenging for common computational approaches. Aiming to overcome this, we employ thermally-assisted-occupation density functional theory (TAO-DFT) to ...
Qing Deng (32843) +1 more
core +1 more source
Advanced Materials, EarlyView.Phase boundaries between Co2P and CoP are constructed through a controlled transformation of Co to Co2P‐CoP branched nanoparticles. The polycrystalline mixed‐phase Co2P‐CoP branches are enriched with phase boundaries that stabilize Co active sites for OER. This work highlights phase boundary engineering as a powerful approach to tailor active sites and
Zeno R. Ramadhan +10 more
wiley +1 more source
Applications of density functional theory to corrosion and corrosion prevention of metals: A review
Materials Genome Engineering AdvancesRecently, density functional theory (DFT) has been a powerful tool to model the corrosion behaviors of materials, provide insights into the corrosion mechanisms, predict the corrosion performance of materials, and design the corrosion‐resistant alloys ...
Dihao Chen +3 more
doaj +1 more source