Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations
Sign Up to like & getrecommendations! Published in 2018 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.4070
Abstract: The interactions of the nucleobases thymine (C5H6N2O2) and uracil (C4H4N2O2) with Cr-doped C20 fullerene (C19Cr) are investigated by performing density functional theory calculations. The adsorption of these nucleobases on C19Cr leads to two distinct geometries… read more here.
Keywords: density functional; thymine uracil; theory calculations; geometry ... See more keywords
Role of Zr in strengthening MoSi2 from density functional theory calculations
Sign Up to like & getrecommendations! Published in 2018 at "Acta Materialia"
DOI: 10.1016/j.actamat.2017.12.017
Abstract: Abstract MoSi2 is an important intermetallic with excellent oxidation resistance at high temperatures above 1000 °C. However, its application at lower temperatures is limited by oxygen embrittlement, a phenomenon known as “pesting”. In this work, we… read more here.
Keywords: oxygen; density functional; theory calculations; role ... See more keywords
Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN)
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2018.e00354
Abstract: Abstract We have carried out the density functional theory calculations of vacancies in monolayer h-BN. We model five configurations, two configurations of monovacancies ( V B and V N ) and three configurations ( V… read more here.
Keywords: vacancies monolayer; theory calculations; density functional; dangling bond ... See more keywords
Modeling of oxygen incorporation in Th, ThC, and ThN by density functional theory calculations
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2017.09.023
Abstract: Abstract Oxygen incorporation in nuclear fuel materials is an important issue deserving investigation due to its influence on thermophysical and structural properties. Even if there has been a renewed interest in thorium and thorium compounds… read more here.
Keywords: oxygen; density functional; oxygen incorporation; theory calculations ... See more keywords
Radiation resistance of oxide dispersion strengthened alloys: Perspectives from in situ observations and rate theory calculations
Sign Up to like & getrecommendations! Published in 2018 at "Scripta Materialia"
DOI: 10.1016/j.scriptamat.2018.01.018
Abstract: Abstract Here, in situ ion irradiation and rate theory calculations were employed to directly compare the radiation resistance of an oxide dispersion strengthened alloy with that of a conventional ferritic/martensitic alloy. Compared to the rapid… read more here.
Keywords: radiation resistance; dispersion strengthened; theory calculations; resistance oxide ... See more keywords
Assessing the Structure of Octastate Molecular Switches Using 1H NMR Density Functional Theory Calculations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b11221
Abstract: Density functional theory calculations are used to reveal the relationships between the structures, energies, and NMR signatures of an octastate molecular switch composed of a dithienylethene (DTE) unit covalently linked to an indolino[2,1-b]oxazolidine (BOX) moiety… read more here.
Keywords: functional theory; density functional; octastate molecular; theory calculations ... See more keywords
Binding affinity of pyridines with AmIII/CmIII elucidated by density functional theory calculations.
Sign Up to like & getrecommendations! Published in 2019 at "Dalton transactions"
DOI: 10.1039/c8dt04669g
Abstract: In recent decades, N-heterocyclic ligands have been extensively used in the separation of lanthanides/actinides, whereas the selective extraction of amercium or curium has been very challenging. Using density functional theory calculations, this study is devoted… read more here.
Keywords: density functional; amiii cmiii; theory calculations; functional theory ... See more keywords
Assessment of Amyloid Forming Tendency of Peptide Sequences from Amyloid Beta and Tau Proteins Using Force-Field, Semi-Empirical, and Density Functional Theory Calculations
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms22063244
Abstract: A wide variety of neurodegenerative diseases are characterized by the accumulation of protein aggregates in intraneuronal or extraneuronal brain regions. In Alzheimer’s disease (AD), the extracellular aggregates originate from amyloid-β proteins, while the intracellular aggregates… read more here.
Keywords: force field; peptide sequences; sequences amyloid; theory calculations ... See more keywords
Memristive Switching and Density-Functional Theory Calculations in Double Nitride Insulating Layers
Sign Up to like & getrecommendations! Published in 2022 at "Micromachines"
DOI: 10.3390/mi13091498
Abstract: In this paper, we demonstrate a device using a Ni/SiN/BN/p+-Si structure with improved performance in terms of a good ON/OFF ratio, excellent stability, and low power consumption when compared with single-layer Ni/SiN/p+-Si and Ni/BN/p+-Si devices.… read more here.
Keywords: functional theory; switching density; theory calculations; memristive switching ... See more keywords