121 papers found
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Supporting Information for: Predicting Solvent Stability in Aprotic Electrolyte Li-Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical (O2 –•)
A Rechargeable Li-O2 Battery Using A Lithium Nitrate/N,N-Dimethylacetamide Electrolyte. Supporting Information.
Predicting the stability of aprotic solvents in Li-air batteries: pKa calculations of aliphatic C–H acids in dimethyl sulfoxide
A Rechargeable Li–O 2 Battery Using a Lithium Nitrate/ N , N -Dimethylacetamide Electrolyte
Computational modeling of materials and electrochemical processes in aprotic electrolyte Li-air batteries
Synergistic Effect of Oxygen and LiNO3on the Interfacial Stability of Lithium Metal in a Li/O2Battery
Comment on Using Cyclic Voltammetry to Determine a Standard Potential of a Reversible Redox Couple Involving Oxidation or Reduction of a Gas
The Identification of Stable Solvents for Nonaqueous Rechargeable Li-Air Batteries
Calculation of solvation free energies of Li+ and O2 − ions and neutral lithium–oxygen compounds in acetonitrile using mixed cluster/continuum models
Predicting Autoxidation Stability of Ether- and Amide-Based Electrolyte Solvents for Li–Air Batteries
Predicting Solvent Stability in Aprotic Electrolyte Li–Air Batteries: Nucleophilic Substitution by the Superoxide Anion Radical (O 2 •– )
Computational Study of the Mechanisms of Superoxide-Induced Decomposition of Organic Carbonate-Based Electrolytes
Development and validation of a ReaxFF reactive force field for Cu-cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases
Stability of Lithium Superoxide LiO 2 in the Gas Phase: Computational Study of Dimerization and Disproportionation Reactions
Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride
Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models
Addition of H2O and O2to Acetone and Dimethylsulfoxide Ligated Uranyl(V) Dioxocations
Evaluation of B3LYP, X3LYP, and M06-class density functionals for predicting the binding energies of neutral, protonated, and deprotonated water clusters
PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling
A comparative study of B3LYP, X3LYP, and M06-class density functionals for predicting binding energies of neutral, protonated, and deprotonated water clusters
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