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Experimental quantum chemistry and chemical reactivity (Chapter 17)
, 2023 This chapter describes a framework for chemical bonding analysis called Experimental Quantum Chemistry (EQC). In EQC, energies of atoms and molecules are partitioning into terms that can be both quantum mechanically calculated and experimentally ...
Rahm, Martin, Rahm, Martin,
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Density-based Reactivity Theory Applied to Excited States [PDF]
, 2023 Excited states are essential to many chemical processes in photosynthesis, solar cells, light-emitting diodes, and so on, yet how to formulate, quantify, and predict physiochemical properties for excited states from the theoretical perspective is far ...
Xiaoyan, An +5 more
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Pharmaceuticals, 2022 Bioactive peptides are chemical compounds created through the covalent bonding of amino acids, known as amide or peptide bonds. Due to their unusual chemistry and various biological effects, marine bioactive peptides have garnered considerable research ...
Norma Flores-Holguín +2 more
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Química Nova, 2013 Density functional theory was used to investigate the global and local reactivity of some cis-platinum(II) complexes including anticancer drugs, such as cisplatin and carboplatin.
Jesús M. López +2 more
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Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity
Molecules, 2016 Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a powerful tool for the semiquantitative study of organic reactivity. A large number of reactivity indices have been proposed in the literature.
Luis R. Domingo +2 more
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Applied Sciences, 2020 Subsystem phases and electronic flows involving the acidic and basic sites of the donor (B) and acceptor (A) substrates of chemical reactions are revisited.
Roman F. Nalewajski
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Valence atom with bohmian quantum potential: the golden ratio approach
Chemistry Central Journal, 2012 Background The alternative quantum mechanical description of total energy given by Bohmian theory was merged with the concept of the golden ratio and its appearance as the Heisenberg imbalance to provide a new density-based description of the valence ...
Putz Mihai V
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Frontiers in Chemistry, 2020 Noble gas can be no noble in certain situations from the perspective of structure, bonding, and reactivity. These situations could be extreme experimental conditions or others.
Meng Li +6 more
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Journal of Chemistry, 2018 This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity
Juan Frau, Daniel Glossman-Mitnik
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Thermodynamic and reactivity descriptors Studies on the interaction of Flutamide anticancer drug with nucleobases: A computational view [PDF]
Chemical Review and Letters, 2021 < p>In this work, the interaction between Flutamide (FLU) anticancer drug with nucleobases such as cytosine, thymine, uracil, and adenine was studied by density functional theory (DFT) methods from a thermodynamic point of view. The Gibbs free energy (ΔG)
Maedeh Kamel, Kamal Mohammadifard
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