SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches

Electrolyte additives for lithium ion battery electrodes: progress and perspectives

(2016) Atetegeb Meazah Haregewoin et al.   Energy & Environmental Science

Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches

(2016) Miho Isegawa et al.   Journal of Chemical Theory and Computation

Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn–Sham complete basis set limit

(2016) Aneta Buczek et al.   JOURNAL OF MOLECULAR MODELING

Using Implicit Solvent in Ab Initio Electrochemical Modeling: Investigating Li+/Li Electrochemistry at a Li/Solvent Interface

(2015) Nicolas Lespes et al.   Journal of Chemical Theory and Computation

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

(2015) Lei Cheng et al.   Journal of Physical Chemistry Letters

Li-ion battery materials: present and future

(2015) Naoki Nitta et al.   Materials Today

How to estimate solid-electrolyte-interphase features when screening electrolyte materials

(2015) Tamara Husch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electrochemical oxidation stability of anions for modern battery electrolytes: a CBS and DFT study

(2015) Erlendur Jónsson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT predictions of the oxidation potential of organic dyes for opto-electronic devices

(2015) Amedeo Capobianco et al.   Computational and Theoretical Chemistry

Computational screening of lactam molecules as solid electrolyte interphase forming additives in lithium-ion batteries

(2014) Young-Kyu Han et al.   CURRENT APPLIED PHYSICS

Comparative Study on the Solid Electrolyte Interface Formation by the Reduction of Alkyl Carbonates in Lithium ion Battery

(2014) Atetegeb Meazah Haregewoin et al.   ELECTROCHIMICA ACTA

Computational screening of solid electrolyte interphase forming additives in lithium-ion batteries

(2014) Young-Kyu Han et al.   Computational and Theoretical Chemistry

Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

Theoretical Study of the Reductive Decomposition of Ethylene Sulfite: A Film-Forming Electrolyte Additive in Lithium Ion Batteries

(2012) Ermias Girma Leggesse et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study of the reductive decomposition of 1,3-propane sultone: SEI forming additive in lithium-ion batteries

(2012) Ermias Girma Leggesse et al.   RSC Advances

Lithium-ion batteries. A look into the future

(2011) Bruno Scrosati et al.   Energy & Environmental Science

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Low Li+ binding affinity: An important characteristic for additives to form solid electrolyte interphases in Li-ion batteries

(2011) Min Hee Park et al.   JOURNAL OF POWER SOURCES

Successes and failures of DFT functionals in acid/base and redox reactions of organic and biochemical interest

(2011) Pedro J. Silva et al.   Computational and Theoretical Chemistry

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

Enhanced thermal properties of the solid electrolyte interphase formed on graphite in an electrolyte with fluoroethylene carbonate

(2009) Irina A. Profatilova et al.   ELECTROCHIMICA ACTA

Decreasing the initial irreversible capacity loss by addition of cyclic sulfate as electrolyte additives

(2009) Atsushi Sano et al.   JOURNAL OF POWER SOURCES

High-throughput quantum chemistry and virtual screening for lithium ion battery electrolyte additives

(2009) Mathew D. Halls et al.   JOURNAL OF POWER SOURCES

Lithium batteries: Status, prospects and future

(2009) Bruno Scrosati et al.   JOURNAL OF POWER SOURCES

Effects of Vinyl Ethylene Carbonate Additive on Elevated-Temperature Performance of Cathode Material in Lithium Ion Batteries

(2008) Jie Li et al.   Journal of Physical Chemistry C

Functional electrolytes: Synergetic effect of electrolyte additives for lithium-ion battery

(2008) Koji Abe et al.   JOURNAL OF POWER SOURCES

Building better batteries

(2008) M. Armand et al.   NATURE