Large work function reduction by adsorption of a molecule with a negative electron affinity: Pyridine on ZnO(101¯0)

Stabilization of semiconductor surfaces through bulk dopants

(2013) Nikolaj Moll et al.   NEW JOURNAL OF PHYSICS

Self-consistentGW: All-electron implementation with localized basis functions

(2013) Fabio Caruso et al.   PHYSICAL REVIEW B

Concentration of Vacancies at Metal-Oxide Surfaces: Case Study of MgO(100)

(2013) Norina A. Richter et al.   PHYSICAL REVIEW LETTERS

Zinc Oxide as a Model Transparent Conducting Oxide: A Theoretical and Experimental Study of the Impact of Hydroxylation, Vacancies, Interstitials, and Extrinsic Doping on the Electronic Properties of the Polar ZnO (0002) Surface

(2012) Hong Li et al.   CHEMISTRY OF MATERIALS

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Random-phase approximation and its applications in computational chemistry and materials science

(2012) Xinguo Ren et al.   JOURNAL OF MATERIALS SCIENCE

Assessment of correlation energies based on the random-phase approximation

(2012) Joachim Paier et al.   NEW JOURNAL OF PHYSICS

Dimensionality effects in the electronic structure of organic semiconductors consisting of polar repeat units

(2012) Ferdinand Rissner et al.   ORGANIC ELECTRONICS

Benchmark ofGWmethods for azabenzenes

(2012) Noa Marom et al.   PHYSICAL REVIEW B

Unified description of ground and excited states of finite systems: The self-consistentGWapproach

(2012) F. Caruso et al.   PHYSICAL REVIEW B

Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles

(2012) Sahar Sharifzadeh et al.   PHYSICAL REVIEW B

New Perspective on Formation Energies and Energy Levels of Point Defects in Nonmetals

(2012) R. Ramprasad et al.   PHYSICAL REVIEW LETTERS

A Universal Method to Produce Low-Work Function Electrodes for Organic Electronics

(2012) Y. Zhou et al.   SCIENCE

Electronic level alignment at a metal-molecule interface from a short-range hybrid functional

(2011) Ariel Biller et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical characterization of the TTF/Au (111) interface: STM imaging, band alignment and charging energy

(2011) J.I. Martínez et al.   ORGANIC ELECTRONICS

Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: extended charge rearrangements and Fermi level pinning

(2011) ZhongYun Ma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hybrid density functional study of oligothiophene/ZnO interface for photovoltaics

(2011) Na Sai et al.   PHYSICAL REVIEW B

van der Waals Interactions in Ionic and Semiconductor Solids

(2011) Guo-Xu Zhang et al.   PHYSICAL REVIEW LETTERS

Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

(2011) Xinguo Ren et al.   PHYSICAL REVIEW LETTERS

LDA + U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2

(2010) Anderson Janotti et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Defect levels through hybrid density functionals: Insights and applications

(2010) Audrius Alkauskas et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Self-assembled monolayers of polar molecules on Au(111) surfaces: distributing the dipoles

(2010) David A. Egger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

(2010) Hannu-Pekka Komsa et al.   PHYSICAL REVIEW B

Hybrid functional studies of the oxygen vacancy inTiO2

(2010) A. Janotti et al.   PHYSICAL REVIEW B

Quantum-Chemical Characterization of the Origin of Dipole Formation at Molecular Organic/Organic Interfaces

(2009) Igor Avilov et al.   ADVANCED FUNCTIONAL MATERIALS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Towards an accurate description of the electronic properties of the biphenylthiol/gold interface: The role of exact exchange

(2009) E. Fabiano et al.   JOURNAL OF CHEMICAL PHYSICS

Making the random phase approximation to electronic correlation accurate

(2009) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Density Functional Study of Surface Passivation of Nonpolar Wurtzite CdSe Surfaces

(2009) Istvan Csik et al.   Journal of Physical Chemistry C

Oligoyne Single Molecule Wires

(2009) Changsheng Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploring the random phase approximation: Application to CO adsorbed on Cu(111)

(2009) Xinguo Ren et al.   PHYSICAL REVIEW B

Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces

(2009) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW B

Binding Energy of Adsorbates on a Noble-Metal Surface: Exchange and Correlation Effects

(2009) Michael Rohlfing et al.   PHYSICAL REVIEW LETTERS

Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes

(2009) Kristian S. Thygesen et al.   PHYSICAL REVIEW LETTERS

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and theGWApproach for the Silicon Self-Interstitial

(2009) Patrick Rinke et al.   PHYSICAL REVIEW LETTERS

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Fundamentals of zinc oxide as a semiconductor

(2009) Anderson Janotti et al.   REPORTS ON PROGRESS IN PHYSICS

Integer charge transfer at the tetrakis(dimethylamino)ethylene/Au interface

(2008) Linda Lindell et al.   APPLIED PHYSICS LETTERS

Self-assembled monolayers of protonated poly(amidoamine) dendrimers on indium tin oxide

(2008) Gianluca Latini et al.   APPLIED PHYSICS LETTERS

Orientation-dependent ionization energies and interface dipoles in ordered molecular assemblies

(2008) Steffen Duhm et al.   NATURE MATERIALS

Band alignment in molecular devices: Influence of anchoring group and metal work function

(2008) Jian-guo Wang et al.   PHYSICAL REVIEW B

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

(2008) Fumiyasu Oba et al.   PHYSICAL REVIEW B