Results 21 to 30 of about 33,644 (159)
Intermolecular noncovalent interactions with carbon in solution
Chemical Science, 2022 NMR spectroscopy combined with MD simulation and electronic structure calculations enabled us to quantify the energetics of the intermolecular n → π* interaction and carbon-bonding (n → σ* interaction) in solution.
Juhi Dutta +3 more
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Evaluation of Electron Density Shifts in Noncovalent Interactions [PDF]
The Journal of Physical Chemistry A, 2021 In the present paper, we report the quantitative evaluation of the electron density shift (EDS) maps within different complexes. Values associated with the total EDS maps exhibited good correlation with different quantities such as interaction energies, Eint, intermolecular distances, bond critical points, and LMOEDA energy decomposition terms. Besides,
Iñigo Iribarren +4 more
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Molecules, 2020 Noncovalent interactions allow our world to exist [...]
Ilya G. Shenderovich
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The halogen bond with isocyano carbon reduces isocyanide odor
Nature Communications, 2020 Carbon atoms of various species typically function as acceptors of noncovalent interactions when they are part of a π-system. Here, the authors report their discovery of a noncovalent halogen bond involving the isocyano carbon lone pair, which results in
Alexander S. Mikherdov +3 more
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Molecules, 2023 We discuss the problematic terminology of “noncovalent interactions” as commonly applied to hydrogen bonds, rotation barriers, steric repulsions, and other stereoelectronic phenomena.
Frank Weinhold
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Multicomponent self-assembly based on bioactive molecules of traditional Chinese medicine (TCM)
Pharmacological Research - Modern Chinese Medicine, 2022 In traditional Chinese medicine (TCM), medicinal materials such as herbal are mostly used as complex prescription, which composed of a variety of bioactive molecules.
Liangchun Li, Renlin Zheng, Rongqin Sun
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Noncovalent interactions in crowded olefinic radical cations
Журнал органічної та фармацевтичної хімії, 2020 Aim. To study the effect of electronic (α- and β-hyperconjugations) and steric (noncovalent interactions) factors on the structures of olefinic radical cations. Results and discussion.
Andrey A. Fokin +7 more
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One‐Step Soaking Strategy toward Anti‐Swelling Hydrogels with a Stiff “Armor”
Advanced Science, 2023 Double‐network (DN) hydrogels consisting of noncovalent interacting networks are highly desired due to their well‐controlled compositions and environmental friendliness, but the low water resistance always impairs their mechanical strength. Here, an anti‐
Xueyu Dou +5 more
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Noncovalent Interaction Analysis in Fluctuating Environments [PDF]
Journal of Chemical Theory and Computation, 2013 Noncovalent interactions play a central role in many chemical and biological systems. In a previous study, Johnson et al developed a NonCovalent Interaction (NCI) index to characterize and visualize different types of weak interactions. To apply the NCI analysis to fluctuating environments as in solution phase, we here develop a new Averaged ...
Pan, Wu +3 more
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Soft Ionization Mass Spectrometry for Studying Noncovalent Interactions
CHIMIA, 2022 Biochemistry and structural biology have benefited tremendously from the development of electrospray ionization and matrix-assisted laser desorption/ionization, the two most important soft ionization methods used in modern mass spectrometry.
Renato Zenobi
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