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Thermal phase behavior and ion hopping in a 1,2,4-triazolium perfluorobutanesulfonate protic organic ionic plastic crystalElectronic supplementary information (ESI) available: Details of atomic site charge calculations, normal-mode analysis and estimation of ion hopping frequencies and jump diffusion coefficients are provided. Summary of cell parameters and non-exponential fit parameters for h-bond correlation functions is tabulated. Chemical structure of [TAZ][pfBu], change in volume with temperature, RDFs for various cation-anion sites, powder XRD patterns, VDOS, MSD of cation and anion, reaction coordinate for free energy calculation and additional figures are shown. See DOI: 10.1039/c5cp05701a
Online Contents | 2016| -
A Refined All-Atom Potential for Imidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions
American Chemical Society | 2015| -
The Role of Incentive-Based Crowd-Driven Data Collection in Big Data Analytics: A Perspective
Springer Verlag | 2013| -
Bayesian Uncertainty Quantification for Subsurface Inversion Using a Multiscale Hierarchical Model
Online Contents | 2014| -
A Molecular Dynamics Study of Collective Transport Properties of Imidazolium-Based Room-Temperature Ionic Liquids
American Chemical Society | 2014| -
Vibrational Signatures of Cation–Anion Hydrogen Bonding in Ionic Liquids: A Periodic Density Functional Theory and Molecular Dynamics Study
American Chemical Society | 2015| -
Molecular Dynamics Investigation of Efficient SO2 Absorption by Anion-Functionalized Ionic Liquids
Springer Verlag | 2017| -
Proton Hopping Mechanisms in a Protic Organic Ionic Plastic Crystal
American Chemical Society | 2016| -
Molecular dynamics simulations of ammonium/phosphonium-based protic ionic liquids: influence of alkyl to aryl group
Royal Society of Chemistry | 2018| -
Design and screening of B–N functionalized non-fullerene acceptors for organic solar cells via multiscale computation
Free accessRoyal Society of Chemistry | 2023|
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