Delocalization errors in a hubbard-like model: Consequences for density-functional tight-binding calculations of molecular systems

Proton-Coupled Electron Transfer in Cytochrome Oxidase

(2010) Ville R. I. Kaila et al.   CHEMICAL REVIEWS

Case Studies of ONIOM(DFT:DFTB) and ONIOM(DFT:DFTB:MM) for Enzymes and Enzyme Mimics

(2010) Marcus Lundberg et al.   Journal of Chemical Theory and Computation

Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction

(2010) Mathias Rapacioli et al.   Journal of Chemical Theory and Computation

Coarse-Grained Time-Dependent Density Functional Simulation of Charge Transfer in Complex Systems: Application to Hole Transfer in DNA

(2010) Tomáš Kubař et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A quantum chemical study of the mechanism for proton-coupled electron transfer leading to proton pumping in cytochrome c oxidase

(2010) Margareta R.A. Blomberg et al.   MOLECULAR PHYSICS

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method

(2009) Guishan Zheng et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Single-walled carbon nanotube growth from a cap fragment on an iron nanoparticle: Density-functional tight-binding molecular dynamics simulations

(2009) Yasuhito Ohta et al.   PHYSICAL REVIEW B

Quantifying the effects of the self-interaction error in density functional theory: When do the delocalized states appear? II. Iron-oxo complexes and closed-shell substrate molecules

(2008) Adam Johannes Johansson et al.   JOURNAL OF CHEMICAL PHYSICS

Delocalization effect of the Hubbard repulsion in exact terms and two dimensions

(2008) Zsolt Gulácsi   PHYSICAL REVIEW B

Static screening and delocalization effects in the Hubbard-Anderson model

(2008) Peter Henseler et al.   PHYSICAL REVIEW B

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS