Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects
The molecular structure of water is dynamic, with intermolecular hydrogen (H) bond
interactions being modified by both electronic charge transfer and nuclear quantum effects …
interactions being modified by both electronic charge transfer and nuclear quantum effects …
Fast protein folding is governed by memory-dependent friction
When described by a low-dimensional reaction coordinate, the folding rates of most proteins
are determined by a subtle interplay between free-energy barriers, which separate folded …
are determined by a subtle interplay between free-energy barriers, which separate folded …
The birth and evolution of solvated electrons in the water
The photo-induced radiolysis of water is an elementary reaction in biology and chemistry,
forming solvated electrons, OH radicals, and hydronium cations on fast time scales. Here …
forming solvated electrons, OH radicals, and hydronium cations on fast time scales. Here …
Solvation Plays a Key Role in Antioxidant-Mediated Attenuation of Elevated Creatinine Level: An In Vitro Spectroscopic Investigation
An elevated level of creatinine (CRN) is a mark of kidney ailment, and prolonged retention of
such condition could lead to renal failure, associated with severe ischemia. Antioxidants are …
such condition could lead to renal failure, associated with severe ischemia. Antioxidants are …
Intramolecular and water mediated tautomerism of solvated glycine
Understanding tautomerism and characterizing solvent effects on the dynamic processes
pose significant challenges. Using enhanced-sampling molecular dynamics based on state …
pose significant challenges. Using enhanced-sampling molecular dynamics based on state …
Bicarbonate-mediated proton transfer requires cations
Q Wu, N Yang, M ** to the Bulk Viscosity
Concentrated acid solutions, particularly HCl, have been studied extensively to examine the
proton hop** and infrared spectral signatures of hydronium ions. Much less attention has …
proton hop** and infrared spectral signatures of hydronium ions. Much less attention has …
Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene
Abstract Single Atom Catalysis (SAC) is an expanding field of heterogeneous catalysis in
which single metallic atoms embedded in different materials catalyze a chemical reaction …
which single metallic atoms embedded in different materials catalyze a chemical reaction …
Coexistence of Cationic and Anionic Phosphate Moieties in Solids: Unusual but Not Impossible
C Dreßler, J Hänseroth… - The Journal of Physical …, 2023 - ACS Publications
Phosphoric acid is commonly known either as a neutral molecule or as an anion
(phosphate). We theoretically confirm by ab initio molecular dynamics simulations (AIMD) …
(phosphate). We theoretically confirm by ab initio molecular dynamics simulations (AIMD) …