Results 11 to 20 of about 11,397,539 (252)
Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity [PDF]
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
doaj +2 more sources
Linear relationship between 13C NMR chemical shifts and electronic chemical potential, chemical hardness and electrophilicity index of allylic Pd(II) complexes [PDF]
Тонкие химические технологии, 2013 In the frame of conceptual density functional theory the chemical shifts values (δ) of signals in 13C NMR spectra of substituted allylic Pd(II) complexes were calculated considering equilibrium population of conformers in aqueous solution.
Е. М. Evstigneeva +2 more
doaj +1 more source
Development and Applications of the Density-based Theory of Chemical Reactivity [PDF]
, 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.
Chunying, Rong +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
core +1 more source
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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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
doaj +1 more source
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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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
core +1 more source
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
core +1 more source
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
doaj +1 more source