Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field
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Title
Solvation of anthraquinone and TEMPO redox-active species in acetonitrile using a polarizable force field
Authors
Keywords
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Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 155, Issue 7, Pages 074504
Publisher
AIP Publishing
Online
2021-08-18
DOI
10.1063/5.0061891
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Note: Only part of the references are listed.- Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents
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- (2021) Yaoyao Li et al. MATERIALS RESEARCH BULLETIN
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- Transferable, Polarizable Force Field for Ionic Liquids
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- Biredox ionic liquids: new opportunities toward high performance supercapacitors
- (2018) C. Bodin et al. FARADAY DISCUSSIONS
- Polarization Effects in Binary [BMIM+][BF4–]/1,2-Dichloroethane, Acetone, Acetonitrile, and Water Electrolytes
- (2018) Jesse G. McDaniel JOURNAL OF PHYSICAL CHEMISTRY B
- Quantum mechanical determination of atomic polarizabilities of ionic liquids
- (2018) Esther Heid et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2018) C. Bodin et al. FARADAY DISCUSSIONS
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- Intermolecular orientations in liquid acetonitrile: New insights based on diffraction measurements and all-atom simulations
- (2017) Szilvia Pothoczki et al. JOURNAL OF MOLECULAR LIQUIDS
- A new potential model for acetonitrile: Insight into the local structure organization
- (2017) Volodymyr A. Koverga et al. JOURNAL OF MOLECULAR LIQUIDS
- An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
- (2016) Justin A. Lemkul et al. CHEMICAL REVIEWS
- Biredox ionic liquids: electrochemical investigation and impact of ion size on electron transfer
- (2016) Eléonore Mourad et al. ELECTROCHIMICA ACTA
- Truncated Conjugate Gradient: An Optimal Strategy for the Analytical Evaluation of the Many-Body Polarization Energy and Forces in Molecular Simulations
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- Quinone 1 e– and 2 e–/2 H+ Reduction Potentials: Identification and Analysis of Deviations from Systematic Scaling Relationships
- (2016) Mioy T. Huynh et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Anthraquinones As Pharmacological Tools and Drugs
- (2016) Enas M. Malik et al. MEDICINAL RESEARCH REVIEWS
- Biredox ionic liquids with solid-like redox density in the liquid state for high-energy supercapacitors
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- Anthraquinone Derivatives in Aqueous Flow Batteries
- (2016) Michael R. Gerhardt et al. Advanced Energy Materials
- Density, Viscosity, Speed of Sound, and Refractive Index of a Ternary Solution of Aspirin, 1-Butyl-3-methylimidazolium Bromide, and Acetonitrile at Different Temperatures T = (288.15 to 318.15) K
- (2015) Hemayat Shekaari et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- A Neutron Diffraction Study of the Electrochemical Double Layer Capacitor Electrolyte Tetrapropylammonium Bromide in Acetonitrile
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- Computational design of molecules for an all-quinone redox flow battery
- (2015) Süleyman Er et al. Chemical Science
- TEMPO-Based Catholyte for High-Energy Density Nonaqueous Redox Flow Batteries
- (2014) Xiaoliang Wei et al. ADVANCED MATERIALS
- Solvation Dynamics in a Prototypical Ionic Liquid + Dipolar Aprotic Liquid Mixture: 1-Butyl-3-methylimidazolium Tetrafluoroborate + Acetonitrile
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- Computing vibrational spectra from ab initio molecular dynamics
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- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections
- (2012) I-Chun Lin et al. Journal of Chemical Theory and Computation
- Oxidation of Alcohols to Carbonyl Compounds with Diisopropyl Azodicarboxylate Catalyzed by Nitroxyl Radicals
- (2012) Masaki Hayashi et al. JOURNAL OF ORGANIC CHEMISTRY
- Maximally localized Wannier functions: Theory and applications
- (2012) Nicola Marzari et al. REVIEWS OF MODERN PHYSICS
- From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems
- (2011) Mathieu Salanne et al. FARADAY DISCUSSIONS
- TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
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- PACKMOL: A package for building initial configurations for molecular dynamics simulations
- (2009) L. Martínez et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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