Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 9, Pages 092326
Publisher
AIP Publishing
Online
2017-02-21
DOI
10.1063/1.4975321
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now