Results 161 to 170 of about 546,805 (215)
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On Hardness and Electronegativity Equalization in Chemical Reactivity Theory
Journal of Statistical Physics, 2006zbMATH Open Web Interface contents unavailable due to conflicting licenses.
Adam Wasserman
exaly +3 more sources
Strengthening the foundations of chemical reactivity theory
Topics in Current Chemistry, 1996Chemical reactivity theory, in its evolution from its earliest empirical beginnings to its current level of sophistication has had an immense impact on chemistry. In work of Parr and collaborators in the 1980s, the theory was grounded in a rigorous formulation of many-body theory and density functional theory, and its richness and promise were made ...
M. Cohen
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Chemical reactivity from a conceptual density functional theory perspective
Journal of the Indian Chemical Society, 2021Chemical reactivity is discussed in terms of various conceptual density functional theory based global and local reactivity descriptors like electronegativity, chemical hardness and softness (and their local variants), chemical potential, polarizability,
Ranita Pal, Pratim Kumar Chattaraj
exaly +2 more sources
2009
How I Came about Working on Conceptual DFT, R.G. Parr Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry Concepts in Electron Density, B.M. Deb Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P.
P. Chattaraj
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How I Came about Working on Conceptual DFT, R.G. Parr Chemical Reactivity Concepts in Density Functional Theory, J.L. Gazquez Quantum Chemistry of Bonding and Interactions, P. Kolandaivel, P. Venuvanalingam, and G.N. Sastry Concepts in Electron Density, B.M. Deb Atoms and Molecules: A Momentum Space Perspective, S.R. Gadre and P.
P. Chattaraj
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1975
From 1933 43), several theoretical approaches to the problem of the chemical reactivity of planar conjugated molecules began to appear, mainly by the Huckel molecular orbital theory. These were roughly divided into two groups44). The one was called the “static approach” 43,45–48) and the other, the “localization approach” 49,50).In 1952, another method
K. Fukui
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From 1933 43), several theoretical approaches to the problem of the chemical reactivity of planar conjugated molecules began to appear, mainly by the Huckel molecular orbital theory. These were roughly divided into two groups44). The one was called the “static approach” 43,45–48) and the other, the “localization approach” 49,50).In 1952, another method
K. Fukui
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Chemical reactivity indexes in density functional theory
Journal of Computational Chemistry, 1999The theoretical description of charge distribution, and related properties, such as chemical reactivity descriptors of chemical compounds, has greatly benefited from the development of density functional theory (DFT) methods. Indeed, most concepts stemmed from DFT but, up to now, they have been used mostly within semiempirical MO methods, Hartree–Fock,
Henry Chermette
exaly +3 more sources
Fuel, 2019
The key obstacle preventing the widespread use of chemical looping hydrogen production is the scarcity of high-performance oxygen carrier (OC) materials. Here, for the first time we investigated improved reactivity of all the alkali-doped Fe 2 O 3 OCs by
Nana Wang, Xin Guo
exaly +2 more sources
The key obstacle preventing the widespread use of chemical looping hydrogen production is the scarcity of high-performance oxygen carrier (OC) materials. Here, for the first time we investigated improved reactivity of all the alkali-doped Fe 2 O 3 OCs by
Nana Wang, Xin Guo
exaly +2 more sources
Density functional theory of chemical reactivity
2014The Density Functional Theory of chemical reactivity will be developed and discussed. The most important reactivity descriptors will be derived. Many empirical chemical concepts, like electronegativity, hardness, electrophilicity and others will be integrated to the theoretical models, and put into a general mathematical framework. Other completely new
Patricio Fuentealba, Carlos Cárdenas
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Average electronic energy is the central quantity in conceptual chemical reactivity theory
Theoretical Chemistry Accounts, 2016Marco Franco-Pérez +2 more
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Chemical reactivity theory (CRT) study of small drug-like biologically active molecules
Journal of Biomolecular Structure and Dynamics, 2020New biochemical screening and design based technology are used to identify the small molecules in targeting RNA. These approaches has develop potential drug like small molecule for RNA-targeted therapeutics.
Ruby Srivastava
semanticscholar +1 more source