Results 121 to 130 of about 40,265 (264)

Deciphering Polarity Effects of Polymer to Regulate Li+ Ionic Environment in Solid Polymer Electrolytes for Solid‐State Lithium Batteries

open access: yesCarbon Energy, EarlyView.
We elucidate the fundamental influences of polymer polarity on Li+ ionic environments in solid polymer electrolytes by considering four critical components: Li+, FSI−, residual solvents, and polymer matrix. Beyond facilitating LiFSI dissociation and Li+ transport, our findings underscore previously overlooked roles of polymer polarity, thereby ...
Ji‐Oh Kim   +7 more
wiley   +1 more source

Effects of Biotin on a Fluorescein‐Based Photosensitizer Revealed by Multiscale Computational Modeling

open access: yesChemistry – A European Journal, EarlyView.
Biotinylation of a fluorescein‐based photosensitizer enhances its performance in PDT through a synergistic dual action. In addition to Type II singlet oxygen generation common to both dyes, the biotinylated system induces stronger membrane perturbation and higher local accumulation in lipid membranes, associated with increased water permeability and ...
Valeria Butera   +4 more
wiley   +1 more source

Introduction of a Double‐Headed Nucleotide Into G‐Quadruplex DNA: Position‐Dependent Stabilization and Structural Insights

open access: yesChemistry – A European Journal, EarlyView.
A double‐headed bis‐guanine (G) nucleotide (GG) was evaluated as a noncanonical building block in G‐quadruplexes (G4s). Biophysical and computational analyses reveal that GG can directly participate in G‐tetrads and strongly stabilize G4s in a position‐ and topology‐dependent manner. These findings establish design rules for using GG to engineer highly
Krista Urup   +5 more
wiley   +1 more source

Solvation Structure and Dynamics of the Thiocyanate Anion in mixed N,N‐Dimethylformamide‐Water Solvents: A Molecular Dynamics Approach

open access: yesChemPhysChem, Volume 26, Issue 6, March 15, 2025.
The solvation structure and dynamics of the SCN− anion in mixed N, N‐Dimethylformamide (DMF)‐water liquid solvents is investigated using classical molecular dynamics simulations. A preferential solvation of SCN− by the water molecules is observed in the first hydration shell, followed by a second shell consisting by both DMF and water molecules.
Ioannis Skarmoutsos, Ilias G. Karvounis
wiley   +1 more source

Mechanistic Origins of Structural Failure in Deeply‐Lithiated LixMoS2

open access: yesENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Global optimization and ab initio molecular dynamics reveal how Li drives the 2H to 1T′ phase transformation in MoS2 and where the layered framework begins to fracture. Controlled pre‐lithiation stabilizes 1T′ and significantly delays the onset of structural failure, while opening out‐of‐plane Li pathways, offering design rules for robust, high‐rate ...
Gunyoung Heo   +4 more
wiley   +1 more source

Molecularly Engineered Dual‐Crosslinked Polymer Dielectrics for 200 °C Capacitive Energy Storage

open access: yesENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
This work establishes a molecular engineering strategy that constructs a robust dual‐crosslinked network in polymer nanocomposites, achieving a record‐high energy density of 5.17 J cm−3 with >90% efficiency at 200 °C. The multiscale‐validated design simultaneously enhances dielectric polarization and introduces deep electron traps, resulting in ...
Xue Li   +9 more
wiley   +1 more source

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