Solvation-Enhanced Intermolecular Charge Transfer Interaction in Organic Cocrystals: Enlarged C–C Surface Close Contact in Mixed Packing between PTZ and TCNB [PDF]
, 2019 The mixed π–π packing of the donor (D) and acceptor (A) molecules is the highlighting feature of the intermolecular interactions following charge transfer (CT) issues in organic cocrystal systems.
Shuping Xu +15 more
core +1 more source
Nature CommunicationsUnderstanding the solvation structures of OH− and H3O+ at metal interfaces is crucial for developing efficient electrochemical devices. In this paper, we present a detailed investigation of the solvation structures of OH− and H3O+ near gold electrodes ...
Chanbum Park +3 more
doaj +1 more source
Grafting Ink for Direct Writing: Solvation Activated Covalent Functionalization of Graphene
Advanced Science, 2022 Covalent functionalization of graphene (CFG) has shown attractive advantages in tuning the electronic, mechanical, optical, and thermal properties of graphene.
Yuanzhi Xia +6 more
doaj +1 more source
Early Impact of Childhood Opportunity on Neurocognitive Outcomes in Sickle Cell Disease
Pediatric Blood &Cancer, EarlyView.ABSTRACT Introduction Neurocognitive impairment is a well‐recognized complication of sickle cell disease (SCD) that begins early in childhood and persists across development. While cerebrovascular injury contributes substantially to risk, neurocognitive deficits are also observed in children without overt or silent cerebral infarctions, suggesting ...
Julia E. LaMotte +5 more
wiley +1 more source
On Protein Preferential Solvation in Water:Glycerol Mixtures [PDF]
, 2019 For proteins in solvent mixtures, the relative abundances of each solvent in their solvation shell have a critical impact on their properties. Preferential solvation of a series of proteins in water-glycerol mixtures is studied here over a broad range of
Eva, Pluharova +3 more
core +1 more source
Uncovering the Interaction Nature of Solvation Shell for Transition‐Metal‐Based Aqueous Batteries
EcoEnergyTransition‐metal‐based aqueous batteries, particularly iron and zinc‐based systems, have emerged as promising candidates for energy storage technologies.
Yuxi Song +7 more
doaj +1 more source
ORGANOCATÁLISE ASSIMÉTRICA: EVOLUÇÃO E APLICAÇÕES COMPUTACIONAIS EM QUÍMICA ORGÂNICA SINTÉTICA [PDF]
Química NovaASYMMETRIC ORGANOCATALYSIS: EVOLUTION AND COMPUTATIONAL APPLICATIONS IN SYNTHETIC ORGANIC CHEMISTRY. The use of organic molecules to catalyze chemical reactions was an important milestone in the long history of synthetic organic chemistry.
Attilio Chiavegatti Neto +3 more
doaj +1 more source
Protein Surface Interactions—Theoretical and Experimental Studies
Frontiers in Molecular Biosciences, 2021 In this review, we briefly describe a theoretical discussion of protein folding, presenting the relative contribution of the hydrophobic effect versus the stabilization of proteins via direct surface forces that sometimes may be overlooked.
Fabio C. L. Almeida +11 more
doaj +1 more source
Pediatric Blood &Cancer, EarlyView.ABSTRACT Background Adolescents with haematological malignancies face significant emotional and relational challenges, often accompanied by difficulties in communicating their needs within the healthcare context. To address these issues, a narrative‐based psycho‐educational intervention based on the creation and prescription of Ironic Medications was ...
Marta Stoppa +7 more
wiley +1 more source
Thermodynamic Decomposition of Solvation Free Energies with Particle Mesh Ewald and Long-Range Lennard-Jones Interactions in Grid Inhomogeneous Solvation Theory [PDF]
, 2020 Grid Inhomogeneous Solvation Theory (GIST) maps out solvation thermodynamic properties on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic end-state calculations.
Andrew, Simmonett +6 more
core +1 more source