Theoretical Insights into ESIPT and GSIPT in Schiff Base Cu(II)-BSSMO Complexes: Substituent Effects Explored via DFT, Molecular Docking, and Dynamics Simulations for Optoelectronic and Biomedical Applications. [PDF]
ACS OmegaPanneerselvam M +6 more
europepmc +1 more source
Breaking the Polarity–Coordination Coupling in Electrolyte Design for High‐Voltage Lithium Batteries
Advanced Energy Materials, EarlyView.Steric and electronic co‐regulation of 2,2,2‐trifluoro‐N, N‐dimethylethylamide (DMTFA) decouples high polarity from strong Li+ coordination, creating an anion‐mediated pseudo‐weakly solvating electrolyte. This design lowers Li+ desolvation barriers, enhances Li+ mobility, and builds B‐, F‐, and N‐rich inorganic interphases, enabling stable 3.0–4.6 V ...
Xue Li +9 more
wiley +1 more source
In-Depth Theoretical Investigations of Borazine's Aromaticity: Tailoring Electron Delocalization through Substituent Effects. [PDF]
MoleculesTomut AC, Moraru IT, Nemes G.
europepmc +1 more source
Advanced Intelligent Discovery, EarlyView.Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi +2 more
wiley +1 more source
Advanced Intelligent Discovery, EarlyView.This research demonstrates that the combination of domain knowledge–based multiple regression, multi‐objective Bayesian optimization, and generative models is a suitable prediction tool for candidates of high refractive index polymers, even with the constraints in the model trained on limited data. The experimental validation can reproduce the proposed
Takuya Yokoo +3 more
wiley +1 more source
Angewandte Chemie, EarlyView.Thiophene is king! The fusion of thiophene rings to cycloalkynes super‐charged their copper‐free click chemistry applications, by (1) enhancing the alkyne reactivity (fastest cyclooctyne to date) and (2) rendering the alkyne fluorogenic (with fluorescence enhancement up to 150‐fold upon reaction), making these bioorthogonal reagents ideal for tracking ...
Jurgen Schulz +7 more
wiley +1 more source
Can N-heterocyclic germylenes behave as Lewis acids - is there another side to Meller germylenes?
Open Chemistry, 2008 Kühl Olaf
doaj +1 more source
Elucidating substituent effects in magnetic properties of redox active cobalt complexes and testing them as potential catalysts for HER. [PDF]
RSC AdvSundaresan S +3 more
europepmc +1 more source
Rational Molecular Design to Improve Digital Polymer Readout in Aerolysin‐Based Nanopore Sequencing
Angewandte Chemie, EarlyView.Nanopore sensing holds significant yet underexplored potential for decoding synthetic digital polymers. In this study, we synthesized an extensive library of sequence‐defined poly(phosphodiester)s and evaluated their performance in aerolysin‐based sequencing. By systematically optimizing molecular parameters, we identified an ideal combination of coded
Zhaozheng Yang +9 more
wiley +1 more source
Phosphinoyl-Substituted Ketenyl Anions: Synthesis and Substituent Effects on the Structural Properties. [PDF]
OrganometallicsJörges M +6 more
europepmc +1 more source