Results 271 to 280 of about 11,630,444 (338)
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Electrostatics and Chemical Reactivity at the Air-Water Interface.
Journal of the American Chemical Society, 2023It has been recently discovered that chemical reactions at aqueous interfaces can be orders of magnitude faster compared to conventional bulk phase reactions, but despite its wide-ranging implications, which extend from atmospheric to synthetic chemistry
M. Martins‐Costa, M. Ruiz‐López
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Machine Learning for Chemical Reactivity The Importance of Failed Experiments.
Angewandte Chemie, 2022Assessing the outcomes of chemical reactions in a quantitative fashion has been a cornerstone across all synthetic disciplines. Classically approached through empirical optimization, data-driven modelling bears an enormous potential to streamline this ...
Felix Strieth-Kalthoff +5 more
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Enhanced Chemical Reactivity of Graphene Induced by Mechanical Strain
ACS Nano, 2013 Control over chemical reactivity is essential in the field of nanotechnology. Graphene is a two-dimensional atomic sheet of sp2 hybridized carbon with exceptional properties that can be altered by chemical functionalization.
Masaharu Tsuji +2 more
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Journal of Biomolecular Structure and Dynamics, 2021
Urolithins (Uro) are human microflora-derived metabolites of ellagic acid and ellagitannins. It has been shown to be a powerful modulator of oxidative stress, agents with potential anti-inflammatory, antiproliferative, and antiaging properties.
Y. Hussein, Y. Azeez
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Urolithins (Uro) are human microflora-derived metabolites of ellagic acid and ellagitannins. It has been shown to be a powerful modulator of oxidative stress, agents with potential anti-inflammatory, antiproliferative, and antiaging properties.
Y. Hussein, Y. Azeez
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Journal of the Indian Chemical Society, 2021
Herein, we review state-of-the-art computational chemistry approaches utilized to routinely investigate non-covalent interactions, from weak hydrogen bonds, to π -stacking and σ -hole interactions, or even metal-ligand bonds.
M. Hajji +4 more
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Herein, we review state-of-the-art computational chemistry approaches utilized to routinely investigate non-covalent interactions, from weak hydrogen bonds, to π -stacking and σ -hole interactions, or even metal-ligand bonds.
M. Hajji +4 more
semanticscholar +1 more source
Chemical reactivity from a conceptual density functional theory perspective
, 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, P. Chattaraj
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Local Temperature as a Chemical Reactivity Descriptor.
Journal of Physical Chemistry Letters, 2021Using the electron density and its associated quantities in a molecular system to quantify chemical reactivity in density functional theory is of considerable recent interest. Local temperature based on the kinetic energy density is an intrinsic property
Chunna Guo +5 more
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Chemical Society Reviews, 2021
Although carbon is the central element of organic chemistry, oxygen is the central element of stereoelectronic control in organic chemistry. Generally, a molecule with a C-O bond has both a strong donor (a lone pair) and a strong acceptor (e.g., a σ*C-O ...
I. Alabugin +9 more
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Although carbon is the central element of organic chemistry, oxygen is the central element of stereoelectronic control in organic chemistry. Generally, a molecule with a C-O bond has both a strong donor (a lone pair) and a strong acceptor (e.g., a σ*C-O ...
I. Alabugin +9 more
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Review of Chemical Reactivity of Singlet Oxygen with Organic Fuels and Contaminants
The chemical record, 2020Singlet oxygen represents a form of reactive oxygen species (ROS), produced by electronic excitation of molecular triplet oxygen. In general, highly reactive oxygen‐bearing molecules remain the backbone of diverse ground‐breaking technologies, driving ...
Jomana Al-Nu’airat +4 more
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VOC characteristics, chemical reactivity and sources in urban Wuhan, central China
, 2020This paper presents the pollution levels, variation characteristics, chemical reactivity, source apportionment and potential source regions of 102 volatile organic compounds (VOCs) observed from 2017.4.26 to 2017.6.6 in urban Wuhan.
Lirong Hui +9 more
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