Insulating Paper Cellulose with High Mechanical Performance and Low Polarizability: The Effect of Doping Concentration on Polyhedral Oligomeric Silsesquioxanes‐Modified Cellulose
Sign Up to like & getrecommendations! Published in 2021 at "Advanced Engineering Materials"
DOI: 10.1002/adem.202100022
Abstract: To study the effect of doping concentration on polyhedral oligomeric silsesquioxane (POSS)‐modified cellulose and its internal mechanism, molecular dynamics is used to establish a pure cellulose model and 1, 2, 3, 4, and 5 wt% POSS‐modified… read more here.
Keywords: concentration; poss; modified cellulose; polarizability ... See more keywords
Polarizability of the Si60H60 Derivatives Containing Epoxide Moieties (Si60H60−2nOn with n up to 30): A DFT Study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Cluster Science"
DOI: 10.1007/s10876-018-1365-7
Abstract: We have applied density functional theory calculations to study polarizability of the Si60H60 derivatives with epoxide moieties (Si60H60−2nOn with n up to 30). The results show that mean polarizability, α, of oxygen-containing silicon fullerene derivatives… read more here.
Keywords: moieties si60h60; epoxide moieties; si60h60 2non; polarizability si60h60 ... See more keywords
A Study of Kamlet–Taft β and π* Scales of Solvent Basicity and Polarity/Polarizability Using Computationally Derived Molecular Properties
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Solution Chemistry"
DOI: 10.1007/s10953-020-00979-z
Abstract: The Kamlet and Taft solvent basicity parameter, β, and solvent polarity/polarizability parameter, π*, were analyzed in terms of properties of the solvent molecules derived from computational chemistry. The analysis of β, using a larger data… read more here.
Keywords: chemistry; basicity; polarizability; polarity polarizability ... See more keywords
The sign of the polarizability anisotropy of polar molecules is obtained from the terahertz Kerr effect
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2017.12.061
Abstract: Abstract The terahertz Kerr effect (TKE) of polar molecular vapors is reported. The birefringence signal of fluoroform appears with opposite polarity compared to acetonitrile and water. This behavior is a hallmark of the opposite sign… read more here.
Keywords: sign polarizability; terahertz kerr; polarizability anisotropy; kerr effect ... See more keywords
Molecular multipoles and (hyper)polarizabilities of water by ab initio calculations
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137555
Abstract: Abstract The dipole, quadrupole, octopole, hexadecapole, dipole polarizability, first hyperpolarizability, second hyperpolarizability, dipole-quadrupole polarizability, dipole–dipole-quadrupole polarizability, quadrupole–quadrupole polarizability, and dipole-octopole polarizability of water molecule are calculated by CCSD(T) level of theory and complete basis set… read more here.
Keywords: water; quadrupole polarizability; polarizability; experimental measurements ... See more keywords
Optical basicity and electronic polarizability of zinc borotellurite glass doped La3+ ions
Sign Up to like & getrecommendations! Published in 2017 at "Results in physics"
DOI: 10.1016/j.rinp.2017.01.014
Abstract: Zinc borotellurite glasses doped with lanthanum oxide were successfully prepared through melt-quenching technique. The amorphous nature of the glass system was validated by the presence of a broad hump in the XRD result. The refractive… read more here.
Keywords: optical basicity; glass; zinc borotellurite; basicity ... See more keywords
Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00567
Abstract: A major shortcoming of semiempirical (SE) molecular orbital methods is their severe underestimation of molecular polarizability compared with experimental and ab initio (AI) benchmark data. In a combined quantum mechanical and molecular mechanical (QM/MM) treatment… read more here.
Keywords: energy; molecular polarizability; chaperone polarizabilities; free energy ... See more keywords
Evidence on Enhanced Exciton Polarizability in Donor/Acceptor Bulk Heterojunction Organic Photovoltaics.
Sign Up to like & getrecommendations! Published in 2018 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.7b15437
Abstract: Using electroabsorption spectroscopy, we explore the polarizability of Frenkel excitons in both pristine donor and D/A blend films. We observe for the first time that the polarizability of excitonic states in pristine donors can be… read more here.
Keywords: acceptor; frenkel excitons; polarizability; bulk heterojunction ... See more keywords
Molecular Polarizability Regulated Piezoelectricity of Organic Materials from Single-Molecular Level.
Sign Up to like & getrecommendations! Published in 2023 at "ACS nano"
DOI: 10.1021/acsnano.3c00475
Abstract: Although molecular piezoelectric materials are ideal constituents for next-generation electronic microdevices, their weak piezoelectric coefficients which restrict their practical applications need to be enhanced by some strategies. Herein, a series of d-phenylalanine derivatives are synthesized… read more here.
Keywords: polarizability; molecular polarizability; polarizability regulated; regulated piezoelectricity ... See more keywords
Programmed Polarizability Engineering in a Cyclen-Based Cubic Zr(IV) Metal-Organic Framework to Boost Xe/Kr Separation.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c13171
Abstract: Efficient separation of xenon (Xe) and krypton (Kr) mixtures through vacuum swing adsorption (VSA) is considered the most attractive route to reduce energy consumption, but discriminating between these two gases is difficult due to their… read more here.
Keywords: polarizability; framework polarizability; separation; metal ... See more keywords
Influence of Lattice Polarizability on the Ionic Conductivity in the Lithium Superionic Argyrodites Li6PS5X (X = Cl, Br, I).
Sign Up to like & getrecommendations! Published in 2017 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b06327
Abstract: In the search for novel solid electrolytes for solid-state batteries, thiophosphate ionic conductors have been in recent focus owing to their high ionic conductivities, which are believed to stem from a softer, more polarizable anion… read more here.
Keywords: ionic conductivity; influence; polarizability; superionic argyrodites ... See more keywords