Electrochemical windows of Room-temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Shyue Ping Ong; Oliviero Andreussi; Yabi Wu; Nicola Marzari; Gerbrand Ceder

doi:10.1149/ma2011-02/44/2544

Related publications

Article2011

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Shyue Ping Ong, Oliviero Andreussi, Yabi Wu, Nicola Marzari, Gerbrand Ceder

Article2014

Insights into the electrochemical stability of ionic liquids from first principles calculations and molecular dynamics simulations

Shyue Ping Ong, Yabi Wu, Oliviero Andreussi, Nicola Marzari, Gerbrand Ceder

Article2010

Mapping Correlations in Li-Ion Battery Cathode Properties: Results from Thousands of Density Functional Theory Calculations

Anubhav Jain, Geoffroy Hautier, Charles Moore, Robert E. Doe, Hailong Chen, Byoungwoo Kang, Xiaohua Ma, Jae Chul Kim, Christopher C. Fischer, Tim Mueller, Kristin A. Persson, Gerbrand Ceder

Article2010

Investigation of the Effect of Functional Group Substitutions on the Gas-Phase Electron Affinities and Ionization Energies of Room-Temperature Ionic Liquids Ions using Density Functional Theory

Shyue Ping Ong, Gerbrand Ceder

Article2016

Reproducibility in density functional theory calculations of solids

Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blüm, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, J. K. Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores‐Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs,