Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04669-5
Abstract: The quantification of bond strengths is a useful and general concept in chemistry. In this work, a Coulombic force model based on atomic electric charges computed using the accurate distributed multipole analysis (DMA) partition of… read more here.
Keywords: coulombic force; bond; sensitivity; force model ... See more keywords
DFT studies of adsorption properties and bond strengths of H2S, HCN and NH3 on Fe(1 0 0)
Sign Up to like & getrecommendations! Published in 2020 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2019.144232
Abstract: Abstract Based on the first principle method of density functional theory (DFT), the adsorption properties, bond strengths of three molecules (H2S, HCN and NH3) in coke oven gas on the Fe-based surface were analyzed using… read more here.
Keywords: adsorption; adsorption properties; h2s hcn; hcn nh3 ... See more keywords
Effect of tetrabutylammonium dihydrogen trifluoride treatment on durability of resin–titanium bond strengths
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Dental Sciences"
DOI: 10.1016/j.jds.2018.08.008
Abstract: Abstract This study investigated the effect of titanium surface treatment with tetrabutylammonium dihydrogen trifluoride (TDTF) on the bond between the titanium and resins for dental applications. Commercially pure titanium (cpTi) specimens were air-abraded with alumina… read more here.
Keywords: resin; tetrabutylammonium dihydrogen; bond; treatment ... See more keywords
Computational investigation of π-bond strengths in fluorinated ethylenes
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2016.12.015
Abstract: Abstract The strengths of π-bonds in a series of fluorinated ethylenes have been computationally investigated, and the potential energy surfaces for thermal C C bond rotation in fluorinated ethylenes, as well as in ethylene, have… read more here.
Keywords: strengths fluorinated; bond; fluorinated ethylenes; computational investigation ... See more keywords
Computational studies of fluorinated propenes: The fluorine "cis effect," barrier heights of the internal rotation of CX3 (X = H or F) group, and π-bond strengths
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2021.109772
Abstract: Abstract The (E)- and (Z)-geometrical isomers of fluorinated propenes (CWZ = CY—CX3, W, X, Y, and Z = H or F) are computationally investigated. Our calculations show that geometrical isomers with two fluorine atoms located at the… read more here.
Keywords: barrier heights; internal rotation; fluorinated propenes; bond ... See more keywords
How to Model Inter- and Intramolecular Hydrogen Bond Strengths with Quantum Chemistry
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b00132
Abstract: This article presents the computation of both inter- and intramolecular hydrogen bond strengths from first principles. Quantum chemical calculations conducted at the dispersion-corrected density functional theory level including free energy and solvation contributions are conducted… read more here.
Keywords: hydrogen; hydrogen bond; chemistry; intramolecular hydrogen ... See more keywords
Effect of denture cleansing agents on tensile and shear bond strengths of soft liners to acrylic denture base
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Dental Research, Dental Clinics, Dental Prospects"
DOI: 10.15171/joddd.2017.033
Abstract: Background. The aim of the present study was to evaluate the effect of Corega and 2.5% sodium hypochlorite cleansing agents on the shear and tensile bond strengths of GC soft liner to denture base. Methods.… read more here.
Keywords: bond; bond strengths; tensile shear; shear bond ... See more keywords
Effects of two methyl methacrylate-tributylborane-based luting agents with a silane-phosphate primer on bonding of four different CAD/CAM resin composite materials.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of oral science"
DOI: 10.2334/josnusd.21-0513
Abstract: PURPOSE This study compared the bond strengths of four adhesive systems and four different resin composite block materials: Gradia Block (GR), Shofu Block HC (SH), Estelite Block (ES), and KZR-CAD HR2 (KZ). METHODS A primer… read more here.
Keywords: resin composite; bond strengths; primer; resin ... See more keywords