Results 11 to 20 of about 5,534,558 (317)
Dataset Design for Building Models of Chemical Reactivity. [PDF]
ACS Cent Sci, 2023 Models can codify our understanding of chemical reactivity and serve a useful purpose in the development of new synthetic processes via, for example, evaluating hypothetical reaction conditions or in silico substrate tolerance.
Raghavan P +7 more
europepmc +2 more sources
Quantum dynamical effects of vibrational strong coupling in chemical reactivity. [PDF]
Nat Commun, 2023 Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation.
Lindoy LP, Mandal A, Reichman DR.
europepmc +3 more sources
Frontiers in Chemistry, 2018 This computational study assessed eight fixed RSH (range-separated hybrid) density functionals that include CAM-B3LYP, LC-ωPBE, M11, MN12SX, N12SX, ωB97, ωB97X, and ωB97XD related to the Def2TZVP basis sets together with the SMD solvation model in the ...
Juan Frau +2 more
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Theoretical study of chemical reactivity descriptors of some repurposed drugs for COVID-19. [PDF]
MRS Adv, 2023 This study focuses on computational studies of chemical reactivity descriptors of some proposed drugs for COVID-19. Density functional theory calculations were used to optimize the structure and investigate the frontier orbitals and the chemical ...
Morad R, Akbari M, Maaza M.
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Describing Chemical Reactivity with Frontier Molecular Orbitalets. [PDF]
JACS Au, 2022 Locality in physical space is critical in understanding chemical reactivity in the analysis of various phenomena and processes in chemistry, biology, and materials science, as exemplified in the concepts of reactive functional groups and active sites ...
Yu J, Su NQ, Yang W.
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The Chemical Reactivity of Membrane Lipids. [PDF]
Chem RevIt is well-known that aqueous dispersions of phospholipids spontaneously assemble into bilayer structures. These structures have numerous applications across chemistry and materials science and form the fundamental structural unit of the biological ...
Duché G, Sanderson JM.
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Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity. [PDF]
Nat Commun, 2022 Strong light–matter interaction in cavity environments is emerging as a promising approach to control chemical reactions in a non-intrusive and efficient manner.
Schäfer C +4 more
europepmc +3 more sources
Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity [PDF]
Journal of Chemical Information and Modeling, 2021 There is a lack of scalable quantitative measures of reactivity that cover the full range of functional groups in organic chemistry, ranging from highly unreactive C-C bonds to highly reactive naked ions. Measuring reactivity experimentally is costly and
Mohammadamin Tavakoli +3 more
semanticscholar +1 more source
Minerals, 2023 The transformation of kaolinite into metakaolinite by thermal activation to obtain highly active aluminosilicate is commonly known. In addition to kaolin, the high content of kaolinite in coal mining waste is another potential source for obtaining an ...
Hongfei Xue +4 more
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Density functional theory, chemical reactivity, and the Fukui functions
Foundations of Chemistry: Philosophical, Historical, Educational and Interdisciplinary Studies of Chemistry, 2022 We review the early works which were precursors of the Conceptual Density Functional Theory. Starting from Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, we will introduce ...
R. Pucci, G. Angilella
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