Results 11 to 20 of about 10,809,308 (293)
Development and Applications of the Density-Based Theory of Chemical Reactivity [PDF]
The Journal of Physical Chemistry Letters, 2022 Density functional theory well-recognized by its accuracy and efficiency has become the workhorse for modeling the electronic structure of molecules and extended materials in the past decades. Nevertheless, how to establish a density-based conceptual framework to appreciate bonding, stability, function, reactivity, and other physiochemical properties ...
Chunying Rong +3 more
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Phenomenological chemical reactivity theory for mobile electrons [PDF]
Theoretical Chemistry Accounts, 2009 We present herein a model to deal with the chemical reactivity, selectivity and site activation concepts of π electron systems derived by merging the classical Coulson–Longuet-Higgins response function theory based on the Huckel molecular orbital (HMO) theory and the conceptual density functional theory. HMO-like expressions for the electronic chemical
González Suárez, Mauricio +2 more
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Graph transformer neural network for chemical reactivity prediction [PDF]
, 2023 Optimizing the properties of advanced drug candidates can be facilitated by directly introducing certain chemical groups without having to synthesize the molecules from scratch.
David B., Konrad +10 more
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Marine Drugs, 2022 As a continuation of our research on the chemical reactivity, pharmacokinetics and ADMET properties of cyclopeptides of marine origin with potential therapeutic abilities, in this work our already presented integrated molecular modeling protocol has been
Norma Flores-Holguín +3 more
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Chemical Reactivity: Volume 1: Theories and Principles
, 2023 The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields.
Serdaroğlu, Goncagül +3 more
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International Journal of Concrete Structures and Materials, 2022 Tricalcium oxy silicate (C3S) and dicalcium silicate (C2S) are the major constituents of cement. In this study, the reactivity of polymorphs of calcium silicates is quantitatively investigated using Density Functional Theory.
Seungchan Kim +3 more
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Chemical Reactivity: Volume 2: Approaches and Applications
, 2023 The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields.
Serdaroğlu, Goncagül +3 more
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Mundo Nano, 2022 This paper reports the results of a computational nanochemistry study of the chemical reactivities and bioactivity properties of two antimicrobial peptides using a CDFT-based computational peptidology (CDFT-CP) methodology, which is derived from ...
Norma Flores-Holguín +2 more
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Volume-based thermodynamics approach in the context of solid-state chemical reactivity analysis
, 2023 Reactivity belongs to the objects of theoretical chemistry in the broadest sense, as it embodies both thermodynamic and kinetic factors. Volume-based thermodynamics (VBT) is a successful tool for the prediction of solid-state chemical reactivity of ...
von Szentpály, László, Kaya, Savaş
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Theory of Thermo- and Photo-Chemical Reactivity and Its Applications [PDF]
, 1996 A theory of the chemical reactivity for thermo- and photo-chemical reactions is formulated in terms of the Green’s function and applied to recent observations: the photo-magnetization of a molecular crystal obtained by reduction from 2,2′-biindenyl ...
Aono, Shigeyuki
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