Electrochemical potential window of battery electrolytes: the HOMO–LUMO misconception

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

(2018) Aiping Wang et al.   npj Computational Materials

The state of understanding of the lithium-ion-battery graphite solid electrolyte interphase (SEI) and its relationship to formation cycling

(2016) Seong Jin An et al.   CARBON

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

(2016) Piotr Jankowski et al.   JOURNAL OF MOLECULAR MODELING

Interface-Induced Renormalization of Electrolyte Energy Levels in Magnesium Batteries

(2016) Nitin Kumar et al.   Journal of Physical Chemistry Letters

Understanding electrochemical potentials of cathode materials in rechargeable batteries

(2016) Chaofeng Liu et al.   Materials Today

Ab initio Electronic Structure of Liquid Water

(2016) Wei Chen et al.   PHYSICAL REVIEW LETTERS

Rational design of redox mediators for advanced Li–O2 batteries

(2016) Hee-Dae Lim et al.   Nature Energy

Interfacial Redox Catalysis on Gold Nanofilms at Soft Interfaces

(2015) Evgeny Smirnov et al.   ACS Nano

Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes

(2015) Filip Vlahović et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures

(2015) Taylor A. Barnes et al.   Journal of Physical Chemistry C

Electrode–Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights

(2015) Magali Gauthier et al.   Journal of Physical Chemistry Letters

Building and testing correlations for the estimation of one-electron reduction potentials of a diverse set of organic molecules

(2015) Dalvin D. Méndez-Hernández et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Charging and discharging at the nanoscale: Fermi level equilibration of metallic nanoparticles

(2015) Micheál D. Scanlon et al.   Chemical Science

Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal–Aqua Complexes (Ti–Cu) in Aqueous Solution

(2014) Diana Yepes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Design and Preparation of Materials for Advanced Electrochemical Storage

(2013) Brent C. Melot et al.   ACCOUNTS OF CHEMICAL RESEARCH

Electrochemical energy storage in a sustainable modern society

(2013) John B. Goodenough   Energy & Environmental Science

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water

(2012) Christopher Adriaanse et al.   Journal of Physical Chemistry Letters

Oxidation induced decomposition of ethylene carbonate from DFT calculations – importance of explicitly treating surrounding solvent

(2012) Lidan Xing et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Valence Photoemission Spectra of Aqueous Fe2+/3+and [Fe(CN)6]4–/3–and Their Interpretation by DFT Calculations

(2011) Robert Seidel et al.   JOURNAL OF PHYSICAL CHEMISTRY B