Rigorous Definition of Oxidation States of Ions in Solids

Oxidation State Changes and Electron Flow in Enzymatic Catalysis and Electrocatalysis through Wannier-Function Analysis

(2011) Patrick H.-L. Sit et al.   CHEMISTRY-A EUROPEAN JOURNAL

Simple, Unambiguous Theoretical Approach to Oxidation State Determination via First-Principles Calculations

(2011) Patrick H.-L. Sit et al.   INORGANIC CHEMISTRY

The net charge at interfaces between insulators

(2011) N C Bristowe et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Physical chemistry: Charge states in transition

(2008) Raffaele Resta   NATURE

Charge self-regulation upon changing the oxidation state of transition metals in insulators

(2008) Hannes Raebiger et al.   NATURE

Influence of Ferroelectric Polarization on the Equilibrium Stoichiometry of Lithium Niobate (0001) Surfaces

(2008) Sergey V. Levchenko et al.   PHYSICAL REVIEW LETTERS

wannier90: A tool for obtaining maximally-localised Wannier functions

(2007) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS