Results 21 to 30 of about 5,947,585 (288)
Molecules, 2013 Assessing the molecular mechanism of a chemical-biological interaction and bonding stands as the ultimate goal of any modern quantitative structure-activity relationship (QSAR) study.
Mihai V. Putz, Nicoleta A. Dudaş
doaj +1 more source
An approach to chemical hardness through Shannon's entropy
Journal of Mathematical Chemistry, 2022 Abstract Shannon's entropy is a concept that has been present in the field of theoretical chemistry since the early 70s, its versatilityhas permitted associate this concept with the chemical reactivity theory. In this work, we present a development that relates Shannon'sentropy with chemical hardness, the equations obtained were applied to a ...
Flores-Gallegos, N., Flores-Gómez, L.
openaire +2 more sources
Molecules, 2019 Ten molecules were theoretically calculated and studied through density functional theory with the M06 density functional and the 6-31G(d) basis set. The molecular systems have potential applications as sensitizers for dye-sensitized solar cells.
Tomás Delgado-Montiel +3 more
doaj +1 more source
The electronic properties of carbenes
Журнал органічної та фармацевтичної хімії, 2019 For carbenes as ambiphilic compounds there is no single scale for estimating their electron properties. Aim. To consider the known methods of estimating the electron-donating and electron-withdrawing properties of carbenes, first of all, created by the ...
Nikolai I. Korotkikh +4 more
doaj +1 more source
research Paper: Engineering the Electronic Properties of Buckyball Fullerene Nanostructures through Chemical Doping: Density Functional Theory Approach [PDF]
فیزیک کاربردی ایرانDensity functional theory (DFT) calculations show that the HOMO-LUMO gap of the buckyball fullerene is similar to the energy gap of a semiconductor. On the other hand, the buckyball is considered a candidate as a device for Moletronics.
Fatemeh Shiehzadeh +2 more
doaj +1 more source
Study of Hardness of Superhard Crystals by Topological Indices
Journal of Chemistry, 2021 Topological indices give immense information about a molecular structure or chemical structure. The hardness of materials for the indentation can be defined microscopically as the total resistance and effect of chemical bonds in the respective materials.
Xiujun Zhang +3 more
doaj +1 more source
Journal of Materials Research and Technology, 2021 With the wide application of nanocomposite protective coatings in various fields, there are higher requirements for their properties. At the same time, the traditional chemical deposition and electrodeposition processes have defects with different ...
Yongfeng Li +6 more
doaj +1 more source
Hard-sphere fluids with chemical self-potentials [PDF]
Journal of Mathematical Physics, 2010 The existence, uniqueness, and stability of solutions are studied for a set of nonlinear fixed point equations which define self-consistent hydrostatic equilibria of a classical continuum fluid that is confined inside a container Λ¯⊂R3 and in contact with either a heat and a matter reservoir, or just a heat reservoir.
Kiessling, M. K.-H., Percus, J. K.
openaire +3 more sources
Hardness determination of bio-ceramics using laser-induced breakdown spectroscopy. [PDF]
, 2011 Laser-Induced Breakdown Spectroscopy (LIBS) was applied to the analysis of bioceramic samples. The relationship between sample hardness and LIBS plasma properties was investigated, with comparison to conventional Vickers hardness measurements.
Moser, D. +23 more
core +1 more source
Indian Journal of Dental Research, 2020 Objective: This study evaluated the effect of chemical disinfection and microwave irradiation on the surface hardness and roughness of two commercially available hard relining materials (Ufi Gel hard, GC Kooliner) and one denture base resin (Trevalon ...
Rohit Kabra +7 more
doaj +1 more source