Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

Excited-State Properties of Molecular Solids from First Principles

(2016) Leeor Kronik et al.   Annual Review of Physical Chemistry

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

(2016) Jie Ma et al.   APPLIED PHYSICS LETTERS

Quasi-Particle Self-Consistent GW for Molecules

(2016) F. Kaplan et al.   Journal of Chemical Theory and Computation

Adaptively Compressed Exchange Operator

(2016) Lin Lin   Journal of Chemical Theory and Computation

Orbital Renormalization Effects on the Coupling between Molecular Excitations and Plasmons

(2016) Justin E. Moore et al.   Journal of Physical Chemistry C

Achieving Predictive Description of Molecular Conductance by Using a Range-Separated Hybrid Functional

(2016) Atsushi Yamada et al.   NANO LETTERS

Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory

(2016) Reinhard J. Maurer et al.   PROGRESS IN SURFACE SCIENCE

The Effects of Embedded Dipoles in Aromatic Self-Assembled Monolayers

(2015) Tarek Abu-Husein et al.   ADVANCED FUNCTIONAL MATERIALS

GW100: Benchmarking G0W0 for Molecular Systems

(2015) Michiel J. van Setten et al.   Journal of Chemical Theory and Computation

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

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

The interplay between interface structure, energy level alignment and chemical bonding strength at organic–metal interfaces

(2015) M. Willenbockel et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Transfering spin into an extendedπorbital of a large molecule

(2015) Taner Esat et al.   PHYSICAL REVIEW B

Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

(2015) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

(2015) Tonatiuh Rangel et al.   Beilstein Journal of Nanotechnology

Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties

(2014) Jochen Autschbach et al.   ACCOUNTS OF CHEMICAL RESEARCH

Organic/Inorganic Hybrid Materials: Challenges for ab Initio Methodology

(2014) Claudia Draxl et al.   ACCOUNTS OF CHEMICAL RESEARCH

Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals

(2014) Thomas Körzdörfer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Modeling Adsorption and Reactions of Organic Molecules at Metal Surfaces

(2014) Wei Liu et al.   ACCOUNTS OF CHEMICAL RESEARCH

Dipole-Field Sums, Lorentz Factors, and Dielectric Properties of Organic Molecular Films Modeled as Crystalline Arrays of Polarizable Points

(2014) Davide Vanzo et al.   ADVANCED FUNCTIONAL MATERIALS

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional

(2014) David A. Egger et al.   Journal of Chemical Theory and Computation

Quasiparticle Level Alignment for Photocatalytic Interfaces

(2014) Annapaoala Migani et al.   Journal of Chemical Theory and Computation

Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional

(2014) Isaac Tamblyn et al.   Journal of Physical Chemistry Letters

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy

(2014) Yu Huang et al.   MOLECULES

Control of Single-Molecule Junction Conductance of Porphyrins via a Transition-Metal Center

(2014) Zhen-Fei Liu et al.   NANO LETTERS

Stretching of BDT-gold molecular junctions: thiol or thiolate termination?

(2014) Amaury de Melo Souza et al.   Nanoscale

Orbital gap predictions for rational design of organic photovoltaic materials

(2014) Heidi Phillips et al.   ORGANIC ELECTRONICS

Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms

(2014) C. Faber et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Experimental and theoretical electronic structure of quinacridone

(2014) Daniel Lüftner et al.   PHYSICAL REVIEW B

Orbital tomography of hybridized and dispersing molecular overlayers

(2014) Thomas Ules et al.   PHYSICAL REVIEW B

Competing Thermodynamic and Dynamic Factors Select Molecular Assemblies on a Gold Surface

(2014) Thomas K. Haxton et al.   PHYSICAL REVIEW LETTERS

First-Principles Approach to Calculating Energy Level Alignment at Aqueous Semiconductor Interfaces

(2014) Neerav Kharche et al.   PHYSICAL REVIEW LETTERS

Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces

(2014) Benjamin Stadtmüller et al.   Nature Communications

Theory of Covalent Adsorbate Frontier Orbital Energies on Functionalized Light-Absorbing Semiconductor Surfaces

(2013) Min Yu et al.   Journal of Physical Chemistry Letters

Charged and metallic molecular monolayers through surface-induced aromatic stabilization

(2013) G. Heimel et al.   Nature Chemistry

Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory

(2013) Oliver T Hofmann et al.   NEW JOURNAL OF PHYSICS

Role of charge transfer, dipole-dipole interactions, and electrostatics in Fermi-level pinning at a molecular heterojunction on a metal surface

(2013) P. Amsalem et al.   PHYSICAL REVIEW B

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

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

Gap renormalization of molecular crystals from density-functional theory

(2013) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Quantitative molecular orbital energies within a G0W0 approximation

(2012) S. Sharifzadeh et al.   EUROPEAN PHYSICAL JOURNAL B

Benchmarking the Starting Points of the GW Approximation for Molecules

(2012) Fabien Bruneval et al.   Journal of Chemical Theory and Computation

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

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

Image-charge-induced localization of molecular orbitals at metal-molecule interfaces: Self-consistentGWcalculations

(2012) M. Strange et al.   PHYSICAL REVIEW B

Low-energy scale excitations in the spectral function of organic monolayer systems

(2012) J. Ziroff et al.   PHYSICAL REVIEW B

Molecular adsorption on metal surfaces with van der Waals density functionals

(2012) Guo Li 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

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

(2012) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW LETTERS

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz et al.   PHYSICAL REVIEW LETTERS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures

(2011) Jack Deslippe et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

(2011) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Collectively Induced Quantum-Confined Stark Effect in Monolayers of Molecules Consisting of Polar Repeating Units

(2011) Ferdinand Rissner et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronic energy level alignment at metal-molecule interfaces with aGWapproach

(2011) Isaac Tamblyn et al.   PHYSICAL REVIEW B

Ab initiostudy of a mechanically gated molecule: From weak to strong correlation

(2011) A. Greuling et al.   PHYSICAL REVIEW B

Orbital tomography: Deconvoluting photoemission spectra of organic molecules

(2011) P. Puschnig et al.   PHYSICAL REVIEW B

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional

(2011) Sivan Refaely-Abramson et al.   PHYSICAL REVIEW B

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

First-principlesGWcalculations for DNA and RNA nucleobases

(2011) Carina Faber et al.   PHYSICAL REVIEW B

Polarizability, Susceptibility, and Dielectric Constant of Nanometer-Scale Molecular Films: A Microscopic View

(2010) Amir Natan et al.   ADVANCED FUNCTIONAL MATERIALS

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Simultaneously Understanding the Geometric and Electronic Structure of Anthraceneselenolate on Au(111): A Combined Theoretical and Experimental Study

(2010) Anna M. Track et al.   Journal of Physical Chemistry C

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

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

Electronic excitations from a perturbativeLDA+GdWapproach

(2010) Michael Rohlfing   PHYSICAL REVIEW B

Single-particle and quasiparticle interpretation of Kohn-Sham and generalized Kohn-Sham eigenvalues for hybrid functionals

(2010) T. Körzdörfer et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Hybridization of Organic Molecular Orbitals with Substrate States at Interfaces: PTCDA on Silver

(2010) J. Ziroff et al.   PHYSICAL REVIEW LETTERS

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

Disordering of an Organic Overlayer on a Metal Surface Upon Cooling

(2010) A. Scholl et al.   SCIENCE

Energy-Level Alignment at Organic/Metal and Organic/Organic Interfaces

(2009) Slawomir Braun et al.   ADVANCED MATERIALS

Calculation of Quasi-Particle Energies of Aromatic Self-Assembled Monolayers on Au(111)

(2009) Yan Li et al.   Journal of Chemical Theory and Computation

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

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

Energetics of metal–organic interfaces: New experiments and assessment of the field

(2009) Jaehyung Hwang et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

Mechanically controlled binary conductance switching of a single-molecule junction

(2009) Su Ying Quek et al.   Nature Nanotechnology

Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

(2009) L Romaner et al.   NEW JOURNAL OF PHYSICS

Modelling energy level alignment at organic interfaces and density functional theory

(2009) F. Flores et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Controlling Polarization at Insulating Surfaces: Quasiparticle Calculations for Molecules Adsorbed on Insulator Films

(2009) Christoph Freysoldt 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

The Dielectric Constant of Self-Assembled Monolayers

(2008) Lorenz Romaner et al.   ADVANCED FUNCTIONAL MATERIALS

Selenium as a Key Element for Highly Ordered Aromatic Self‐Assembled Monolayers

(2008) Asif Bashir et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Characterization of Si(100)-Bound Alkyl Monolayers Using Kelvin Probe Force Microscopy

(2008) I. Magid et al.   Journal of Physical Chemistry C

Microscopic Characterization of the Interface between Aromatic Isocyanides and Au(111):  A First-Principles Investigation

(2008) Yan Li et al.   Journal of Physical Chemistry C

Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

(2008) Patrick Rinke et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

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

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS

PTCDA on Au(111), Ag(111) and Cu(111): Correlation of interface charge transfer to bonding distance

(2007) S. Duhm et al.   ORGANIC ELECTRONICS