The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

Using Wannier functions to improve solid band gap predictions in density functional theory

(2016) Jie Ma et al.   Scientific Reports

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

(2015) David A. Egger et al.   NANO LETTERS

Determination of Energy Level Alignment and Coupling Strength in 4,4′-Bipyridine Single-Molecule Junctions

(2014) Taekyeong Kim et al.   NANO LETTERS

Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces

(2013) A. M. Souza et al.   PHYSICAL REVIEW B

Simultaneous Determination of Conductance and Thermopower of Single Molecule Junctions

(2011) Jonathan R. Widawsky et al.   NANO LETTERS

Electronic energy level alignment at metal-molecule interfaces with aGWapproach

(2011) Isaac Tamblyn et al.   PHYSICAL REVIEW B

Dye-Sensitized Solar Cells

(2010) Anders Hagfeldt et al.   CHEMICAL REVIEWS

Relating Energy Level Alignment and Amine-Linked Single Molecule Junction Conductance

(2010) M. Dell’Angela et al.   NANO LETTERS

Mechanically controlled binary conductance switching of a single-molecule junction

(2009) Su Ying Quek et al.   Nature Nanotechnology

Heterogeneous photocatalyst materials for water splitting

(2008) Akihiko Kudo et al.   CHEMICAL SOCIETY REVIEWS

Electron spectroscopy of functional organic thin films: Deep insights into valence electronic structure in relation to charge transport property

(2008) Nobuo Ueno et al.   PROGRESS IN SURFACE SCIENCE

wannier90: A tool for obtaining maximally-localised Wannier functions

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