Results 1 to 10 of about 62,793 (158)
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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Electronegativity and chemical hardness of elements under pressure [PDF]
Proceedings of the National Academy of Sciences of the United States of America, 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.
Xiao Dong +2 more
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Koopmans' Analysis of Chemical Hardness with Spectral-Like Resolution [PDF]
The Scientific World Journal, 2013 Three approximation levels of Koopmans' theorem are explored and applied: the first referring to the inner quantum behavior of the orbitalic energies that depart from the genuine ones in Fock space when the wave-functions' Hilbert-Banach basis set is ...
Mihai V. Putz
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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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Chemical hardness, linear response, and pseudopotential transferability [PDF]
Physical Review B, 1995 We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the approach of Teter\cite{teter} not only by including self-consistency, but also by generalizing to non-diagonal hardness ...
Filippetti, A. +4 more
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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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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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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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Chemical hardness and density functional theory
Journal of Chemical Sciences, 2005 Ralph G Pearson, Pearson Ralph G
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