Simulation Studies of the Dynamics and the Connectivity Patterns of Hydrogen Bonds in Water from Ambient to Supercritical Conditions. [PDF]
MoleculesSwiatla-Wojcik D.
europepmc +1 more source
Effect of Substituent Groups on the Strength of Intramolecular Hydrogen Bonds in 2,4-Dihydroxybenzophenone UV Absorbers. [PDF]
Molecules, 2023 Fang Z +5 more
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Activation of carbon-hydrogen bonds in alkanes and other organic molecules by Ir(I), Rh(I) and Ir(III) complexes [PDF]
, 1995 Ashfaq A. Bengali +7 more
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Electric Pulse Regulated MXene Based Nanozymes for Integrative Bioelectricity Immuno‐Cancer Therapy
Advanced Functional Materials, EarlyView.MXenzyme‐mediated bioelectricity cancer therapy (MXenzyme‐BECT) enhances cancer cell death through irreversible depolarization, ion channel disruption, ROS generation, and immunogenic cell death. Computational simulations reveal the electrical mechanisms by which MXenzyme acts on single cells and support to predict treatment parameters. Next‐generation
Sanghee Lee +6 more
wiley +1 more source
Noticeable characteristics of conventional and nonconventional hydrogen bonds in the binary systems of chalcogenoaldehyde and chalcogenocarboxylic acid derivatives. [PDF]
RSC AdvQuyen LTT, Trung NT.
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Interplay of two low-barrier hydrogen bonds in long-distance proton-coupled electron transfer for water oxidation. [PDF]
PNAS Nexus, 2023 Saito K, Nishio S, Ishikita H.
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1H‐NMR Study of Inter‐Segmental Hydrogen Bonds in Sperm Whale and Horse Apomyoglobins [PDF]
, 1997 Yasuhiko Yamamoto
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Predicting 2D Crystal Packing in Thin Films of Small Molecule Organic Materials
Advanced Functional Materials, EarlyView.A computational method is proposed for predicting the 2D molecular packing in crystalline thin films of flexible organic molecules. The approach employs a grid search for molecular arrangements, achieving accurate predictions of 2D packing motifs with strongly reduced computational costs.
Alexey O. Gudovannyy +6 more
wiley +1 more source
Insights into the Effect of Charges on Hydrogen Bonds. [PDF]
Int J Mol SciChimarro-Contreras A +3 more
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Unravelling the Role of Uncommon Hydrogen Bonds in Cyclodextrin Ferrociphenol Supramolecular Complexes: A Computational Modelling and Experimental Study. [PDF]
Int J Mol Sci, 2023 Pigeon P +5 more
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