Results 261 to 270 of about 5,534,558 (317)
Advanced Functional Materials, EarlyView.A novel phthalocyanine (PC)‐based metal–organic framework (MOFs) is synthesized using ditopic PC linkers obtained through regioselective statistical condensation. The resulting MOF exhibits significant improvements in electronic absorption, thereby enhancing the material's performance in light harvesting and energy conversion.
Lukas S. Langer +12 more
wiley +1 more source
Microscale Chemically Reactive Electronic Agents
International journal of unconventional computing, 2012 McCaskill, John S. +10 more
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Chemical reactivity under nanoconfinement
Nature Nanotechnology, 2020Confining molecules can fundamentally change their chemical and physical properties. Confinement effects are considered instrumental at various stages of the origins of life, and life continues to rely on layers of compartmentalization to maintain an out-of-equilibrium state and efficiently synthesize complex biomolecules under mild conditions.
Angela B. Grommet +2 more
openaire +3 more sources
WIREs Computational Molecular Science, 2022
The molecular electrostatic potential (MESP) V(r) data derived from a reliable quantum chemical method has been widely used for the interpretation and prediction of various aspects of chemical reactivity.
C. Suresh +2 more
semanticscholar +1 more source
The molecular electrostatic potential (MESP) V(r) data derived from a reliable quantum chemical method has been widely used for the interpretation and prediction of various aspects of chemical reactivity.
C. Suresh +2 more
semanticscholar +1 more source
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
semanticscholar +1 more source
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
semanticscholar +1 more source
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
semanticscholar +1 more source
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
semanticscholar +1 more source
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
semanticscholar +1 more source
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
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
semanticscholar +1 more source
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
semanticscholar +1 more source
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
semanticscholar +1 more source