Results 1 to 10 of about 5,947,585 (288)
Electronegativity and chemical hardness of elements under pressure. [PDF]
Proc Natl Acad Sci U S A, 2022 Significance Over the years, many unusual chemical phenomena have been discovered at high pressures, yet our understanding of them is still very fragmentary. Our paper addresses this from the fundamental level by exploring the key chemical properties of atoms—electronegativity and chemical hardness—as a function of pressure.
Dong X +4 more
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Atoms-In-Molecules’ Faces of Chemical Hardness by Conceptual Density Functional Theory [PDF]
Molecules, 2022 The chemical hardness concept and its realization within the conceptual density functional theory is approached with innovative perspectives, such as the electronegativity and hardness equalization of atoms in molecules connected with the softness kernel,
Savas Kaya, Mihai V. Putz
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Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles [PDF]
Frontiers in Chemistry, 2022 In the first paper of this series, the authors derived an expression for the interaction energy between two reagents in terms of the chemical reactivity indicators that can be derived from density functional perturbation theory.
Ramón Alain Miranda-Quintana +9 more
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QUANTUM-CHEMICAL SIMULATION OF THE INTERACTION OF AMINO ACIDS WITH CALCIUM CARBONATE
Современная наука и инновации, 2023 This article presents the results of quantum chemical modeling of the interaction of the CO32-anion with a number of proteinogenic amino acids to identify the most energetically advantageous system and further compare with the results of a laboratory ...
D. M. Remizov +4 more
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Crystals, 2023 How to search for a convenient method without a complicated calculation process to predict the physicochemical properties of inorganic crystals through a simple micro-parameter is a greatly important issue in the field of materials science.
Xinyu Zhao, Xiaoli Wang
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Prediction of Microstructure Constituents’ Hardness after the Isothermal Decomposition of Austenite
Metals, 2021 An increase in technical requirements related to the prediction of mechanical properties of steel engineering components requires a deep understanding of relations which exist between microstructure, chemical composition and mechanical properties.
Sunčana Smokvina Hanza +3 more
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Case Studies in Chemical and Environmental Engineering, 2023 This research aims to evaluate the feasibility of a laboratory-scale batch electrocoagulation system for removing hardness, SO42−, and manganese from groundwater in San Cristobal, a rural community in the Austro region of Ecuador.
Jonathan I. Mendez-Ruiz +3 more
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Molecules, 2020 Eight novel metal-free organic sensitizers were proposed for dye-sensitized solar cells (DSSCs), theoretically calculated and studied via density functional theory with D-π-A structure.
Tomás Delgado-Montiel +3 more
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Theoretical Study of Chemical Properties of Fulleromethyldopa and Derivatives [PDF]
International Journal of New Chemistry, 2018 In recent years, many studies have been done on structure of fullerene derivatives as medicine nano-carrier compounds. In this work mechanical quantum calculations in theory level of B3lyp/6-31g* and HF/6-31G in the gas phase were performed on ...
Mandana Pirahan Foroush +1 more
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Determination of the Effective Thickness of Hardened Layer of Carburized Gears
Механика машин, механизмов и материалов, 2022 The methods are considered for determining the effective thickness of the hardened layer of metal parts listed in the standards STB 2307-2013 and STB ISO 18203-2019.
Sergei P. Rudenko +2 more
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