Microheterogeneity-Induced Vibrational Spectral Dynamics of Aqueous 1-Alkyl-3-methylimidazolium Tetrafluoroborate Ionic Liquids of Different Cationic Chain …
We have monitored the impacts of an increment in the alkyl chain length of the imidazolium-
based tetrafluoroborate ionic liquids on the local deuteroxyl probe modes of interest. For this …
based tetrafluoroborate ionic liquids on the local deuteroxyl probe modes of interest. For this …
Direct Correlation between Short-Range Vibrational Spectral Diffusion and Localized Ion-Cage Dynamics of Water-in-Salt Electrolytes
The molecular dynamics simulations of a “water-in-salt” electrolyte, lithium bis
(trifluoromethyl sulfonyl) imide (LiNTf2), with a varying concentration range of 3 to 20 m were …
(trifluoromethyl sulfonyl) imide (LiNTf2), with a varying concentration range of 3 to 20 m were …
Molecular Simulation-Guided Spectroscopy of Imidazolium-Based Ionic Liquids and Effects of Methylation on Ion-Cage and-Pair Dynamics
Classical molecular dynamics simulations were performed to assess an atomistic
interpretation of the ion-probe structural interactions in two typical ionic liquids (ILs), 1-butyl …
interpretation of the ion-probe structural interactions in two typical ionic liquids (ILs), 1-butyl …
Deciphering TADF Mechanisms in Metal-Free Organic Emitters BrA-HBI: Utilizing Optimally Tuned Range-Separated Functionals for Insight
C Yu, H Yin, J Guo, W Zhang, Y Shi - Chinese Physics Letters, 2024 - iopscience.iop.org
Metal-free organic emitters, characterized by their thermally activated delayed fluorescence
(TADF) properties, offer considerable promise for the creation of highly efficient organic light …
(TADF) properties, offer considerable promise for the creation of highly efficient organic light …
Ionic Dynamics and Vibrational Spectral Diffusion of a Protic Alkylammonium Ionic Salt through Intrinsic Cationic N–H Vibrational Probe from FPMD Simulations
We employed density functional theory (DFT)-based molecular dynamics simulations to
explore the structure, dynamics, and spectral properties of the protic ionic entity …
explore the structure, dynamics, and spectral properties of the protic ionic entity …
Multiple Ensembles of the Hydrogen‐bonded Network in Ethylammonium Nitrate versus Water from Vibrational Spectral Dynamics of SCN− Probe
We performed classical molecular dynamics simulations to monitor the structural interactions
and ultrafast dynamical and spectral response in the protic ionic liquid, ethylammonium …
and ultrafast dynamical and spectral response in the protic ionic liquid, ethylammonium …