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Quantum mechanical determination of atomic polarizabilities of ionic liquids

https://doi.org/10.1039/c8cp01677a
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Use of electron charge and current distributions in the determination of atomic contributions to magnetic properties
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Comparison of ground and excited state polarizabilities of thiophene, cyclopentadiene, and fulvene oligomers and their cyano substituted derivatives—Ab initio study
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Properties of atoms in crystals: Dielectric polarization
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Finite‐field calculations of molecular polarizabilities using field‐induced polarization functions. II. Second‐ and third‐order perturbation correlation corrections to the coupled Hartree–Fock polarizability of HF
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Additivity of atomic static polarizabilities and dispersion coefficients
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Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects
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Calculation of magnetic response properties using atoms in molecules
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Distributed Multipole Analysis: Stability for Large Basis Sets
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Additivity methods in molecular polarizability
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Molecular Dynamics Simulation of Ionic Liquids: The Effect of Electronic Polarizability
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Thole Model for Ionic Liquid Polarizability
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Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
inferredcites →https://doi.org/10.1039/c2cp23329kopenalex-snapshot
Comparing reduced partial charge models with polarizable simulations of ionic liquids
inferredcites →https://doi.org/10.1039/c3cp43867hopenalex-snapshot
Polarisabilities of alkylimidazolium ionic liquids
inferredcites →https://doi.org/10.1039/c4cp04512bopenalex-snapshot
Comparing induced point-dipoles and Drude oscillators
inferredcites →https://doi.org/10.1039/c4cp05550kopenalex-snapshot
Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields
inferredcites →https://doi.org/10.1039/c5cp06595jopenalex-snapshot
Additive polarizabilities in ionic liquids
inferredcites →https://doi.org/10.1039/c7cp08549dopenalex-snapshot
Evaluating excited state atomic polarizabilities of chromophores
inferredcites →https://doi.org/10.1063/1.1415085openalex-snapshot
Excited state polarizabilities of conjugated molecules calculated using time dependent density functional theory
inferredcites →https://doi.org/10.1063/1.2150828openalex-snapshot
Distributed polarizabilities obtained using a constrained density-fitting algorithm
inferredcites →https://doi.org/10.1063/1.2768365openalex-snapshot
Ab initio finite field (hyper)polarizability computations on stoichiometric gallium arsenide clusters GanAsn (n=2–9)
inferredcites →https://doi.org/10.1063/1.3060164openalex-snapshot
Electronic continuum model for molecular dynamics simulations
inferredcites →https://doi.org/10.1063/1.453294openalex-snapshot
Properties of atoms in molecules: Dipole moments and transferability of properties
inferredcites →https://doi.org/10.1063/1.459444openalex-snapshot
Properties of atoms in molecules: Atomic polarizabilities
inferredcites →https://doi.org/10.1063/1.466166openalex-snapshot
Properties of atoms in molecules: Magnetic susceptibilities
inferredcites →https://doi.org/10.1063/1.481651openalex-snapshot
Properties of atoms in molecules: Transition probabilities
inferredcites →https://doi.org/10.1063/1.4893178openalex-snapshot
Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties
inferredcites →https://doi.org/10.1080/0026897021000014901openalex-snapshot
Dielectric polarization: a problem in the physics of an open system
inferredcites →https://doi.org/10.1080/00268976.2012.668970openalex-snapshot
CASPT2 and CCSD(T) calculations of dipole moments and polarizabilities of acetone in excited states
inferredcites →https://doi.org/10.1080/00268979200100901openalex-snapshot
Properties of atoms in molecules: additivity and transferability of group polarizabilities
inferredcites →https://doi.org/10.1088/1361-648x/aa99c4openalex-snapshot
A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate
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Atoms in Molecules
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A Refined All-Atom Model for the Ionic Liquid 1-n-Butyl 3-Methylimidazolium bis(Trifluoromethylsulfonyl)imide [bmim][Tf2N]

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules
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The CL &Pol polarizable force field for the simulation of ionic liquids and eutectic solvents
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All-Atom Models of Ionic Liquids
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All-Atom Models of Ionic Liquids
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Why [BMIM]+[PF6]− is hydrophobic and [BMIM]+[BF4]− hydrophilic in nature? A quantum chemical investigation
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Polar Shift: Charge carrier polarization energies in organic electronic materials
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Ambient energy dispersion and long-term stabilisation of large graphene sheets from graphite using a surface energy matched ionic liquid†
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Anionic dependency of electronic and nonlinear optical properties of ionic liquids
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Non-additive electronic polarizabilities of ionic liquids: Charge delocalization effects
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External field intensity and wavelength dependency from IR to deep UV of linear and nonlinear optical properties of 1-butyl-3-methylimidazolium dicyanamide ionic liquid
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Interplay of aprotic ionic liquids with hydrogen bonded networks in associating aliphatic alcohols
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Structural investigation of protic ionic liquid electrolytes with sodium salt using polarizable force fields
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Electric field modulation of electronic structure, charge transfer, and nonlinear optical properties of crocetin for dye-sensitized solar cells
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Tailoring refractive index dispersion in ionic liquids: The influence of charge delocalization in cations
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A new perspective on predicting the reaction rate constants of hydrated electrons for organic contaminants: Exploring molecular structure characterization methods and ambient conditions
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Solvation-Tuned Photoacid as a Stable Light-Driven pH Switch for CO 2 Capture and Release
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Microscopic Simulations of Electrochemical Double-Layer Capacitors
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Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
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Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents
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Does Explicit Polarizability Improve Simulations of Phase Behavior of Ionic Liquids?
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Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field
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Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations
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Synergistic Integration of Physical Embedding and Machine Learning Enabling Precise and Reliable Force Field
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Toward Prediction of Electrostatic Parameters for Force Fields That Explicitly Treat Electronic Polarization
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Transferable, Polarizable Force Field for Ionic Liquids
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Development of a Polarizable Force Field for Molecular Dynamics Simulations of Lithium-Ion Battery Electrolytes: Sulfone-Based Solvents and Lithium Salts
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Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?
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Understanding X-ray Photoelectron Spectra of Ionic Liquids: Experiments and Simulations of 1-Butyl-3-methylimidazolium Thiocyanate
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Solvation Environments in Porous Ionic Liquids Determine Selectivity in CO 2 Conversion to Cyclic Carbonates
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GAFF-Based Polarizable Force Field Development and Validation for Ionic Liquids
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Updates to Protex for Simulating Proton Transfers in an Ionic Liquid
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Anion-Dependent Strength Scale of Interactions in Ionic Liquids from X-ray Photoelectron Spectroscopy, Ab Initio Molecular Dynamics, and Density Functional Theory
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Capturing the Polarization Effect in Amino Acid Ionic Liquids
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The Intermolecular NOE Depends on Isotope Selection: Short Range vs Long Range Behavior
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Sodium Triflate Water-in-Salt Electrolytes in Advanced Battery Applications: A First-Principles-Based Molecular Dynamics Study
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Ordered Solvents and Ionic Liquids Can Be Harnessed for Electrostatic Catalysis
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