Transport properties of Ag decorated zigzag graphene nanoribbons as a function of temperature: a density functional based tight binding molecular dynamics study
Sign Up to like & getrecommendations! Published in 2019 at "Adsorption"
DOI: 10.1007/s10450-019-00166-7
Abstract: The systemic study of the electronic transport (ET) properties of transition metal (TM) functionalized graphene was done with the aid of self-consistent charge density functional based tight binding (DFTB) method. Results show that among the… read more here.
Keywords: density functional; transport properties; based tight; functional based ... See more keywords
Small transition metal cluster adsorbed on graphene and graphene nanoribbons: A density functional based tight binding molecular dynamics study
Sign Up to like & getrecommendations! Published in 2018 at "Organic Electronics"
DOI: 10.1016/j.orgel.2018.09.031
Abstract: Abstract The systemic study of the electronic properties of different transition metals (TMs-Sc, Ti, Fe, Co, Ni, Zn, Ag and Au) adsorbed in the surface of graphene was done with the aid of self-consistent charge… read more here.
Keywords: density functional; tight binding; transition; metal ... See more keywords
Tri-functional Fe-based electrocatalyst with sturdy three-dimensional frame construction for the ORR, OER and HER
Sign Up to like & getrecommendations! Published in 2024 at "Journal of Materials Chemistry A"
DOI: 10.1039/d4ta01958j
Abstract: The catalyst Fe3C–Fe/NC-800 with a hollow interconnected honeycomb structure was prepared using a hard template strategy. It showed excellent ORR, OER and HER properties and favourable applications in ZABs and the overall water splitting device. read more here.
Keywords: tri functional; orr oer; electrocatalyst sturdy; sturdy three ... See more keywords
Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Simulation"
DOI: 10.1080/08927022.2018.1554903
Abstract: ABSTRACT This review is dedicated to the application of the self-consistent-charge density-functional-based tight-binding (SCC-DFTB) approach to describe the structures, energetics, thermodynamic and spectral properties of water clusters, in the context of both fundamental and applied… read more here.
Keywords: density functional; tight binding; water; water clusters ... See more keywords
Pattern Formation under Deep Supercooling by Classical Density Functional-Based Approach
Sign Up to like & getrecommendations! Published in 2023 at "Entropy"
DOI: 10.3390/e25050708
Abstract: Solidification patterns during nonequilibrium crystallization are among the most important microstructures in the natural and technical realms. In this work, we investigate the crystal growth in deeply supercooled liquid using the classical density functional-based approaches.… read more here.
Keywords: growth; functional based; density functional; classical density ... See more keywords
High-Efficiency of Bi-Functional-Based Perovskite Nanocomposite for Oxygen Evolution and Oxygen Reduction Reaction: An Overview
Sign Up to like & getrecommendations! Published in 2021 at "Materials"
DOI: 10.3390/ma14112976
Abstract: High efficient, low-cost and environmentally friendly-natured bi-functional-based perovskite electrode catalysts (BFPEC) are receiving increasing attention for oxygen reduction/oxygen evolution reaction (ORR/OER), playing an important role in the electrochemical energy conversion process using fuel cells and… read more here.
Keywords: oxygen; orr oer; oxygen evolution; based perovskite ... See more keywords
Family Functional-based Coaching Program on Healthy Behavior for Glycemic Control among Indonesian Communities: A Quasi-experimental Study
Sign Up to like & getrecommendations! Published in 2020 at "Oman Medical Journal"
DOI: 10.5001/omj.2020.115
Abstract: Objectives This study sought to examine the impact of a family functional-based coaching program on improving the perceived family functioning practice and clinical outcomes among patients with glycemic uncontrolled type 2 diabetes mellitus (T2DM) in… read more here.
Keywords: program; family; family functional; functional based ... See more keywords