Results 141 to 150 of about 649,054 (286)
Advanced Functional Materials, EarlyView.In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund +6 more
wiley +1 more source
The Mechanism of Biochemical NO-Sensing: Insights from Computational Chemistry. [PDF]
Chemistry, 2022 Rozza AM +4 more
europepmc +1 more source
NMR Prediction with Computational Chemistry [PDF]
, 2023 Amy T. Merrill +2 more
openalex +1 more source
Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.The ultraselective H2S detection of the ZIF‐L/SnS2 heterostructure is demonstrated. The introduction of 2‐dimensional (2D) breathable ZIF‐L results in a substantial increase in H2S selectivity attributable to the molecular sieving effect, which impedes the permeation of gases with large kinetic diameters and high polarity.
Soo Min Lee +7 more
wiley +1 more source
Tetra-tert-butyl-s-indacene is a Bond-Localized C2h Structure and a Challenge for Computational Chemistry. [PDF]
Angew Chem Int Ed Engl, 2023 Karas LJ +5 more
europepmc +1 more source
Internal Temperature Evolution Metrology and Analytics in Li‐Ion Cells
Advanced Functional Materials, EarlyView.This study investigates the non‐linear evolution of internal temperatures across diverse operating conditions, highlighting the disparities between internal and external measurements and the resulting thermal asymmetries. The coupled thermo‐electrochemical modeling framework provides a comprehensive analysis of various heat generation modes, examining ...
Anuththara S. J. Alujjage +5 more
wiley +1 more source
Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review. [PDF]
ACS Eng Au, 2023 Alizadeh Sahraei A +4 more
europepmc +1 more source