Related references
Note: Only part of the references are listed.Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional
Zhen-Fei Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy
Abhijit Boruah et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional
Iulia Emilia Brumboiu et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Optimal Tuning of Range-Separated Hybrids for Solvated Molecules with Time-Dependent Density Functional Theory
Martina Rubesova et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional
Nicholas P. Brawand et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Prediction of excited-state properties of oligoacene crystals using polarizable continuum model-tuned range-separated hybrid functional approach
Zhubin Hu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Systematic Study of the Effect of HSE Functional Internal Parameters on the Electronic Structure and Band Gap of a Representative Set of Metal Oxides
Francesc Vines et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
What Is the Optoelectronic Effect of the Capsule on the Guest Molecule in Aqueous Host/Guest Complexes? A Combined Computational and Spectroscopic Perspective
Srijana Bhandari et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Hot and Cold Charge-Transfer Mechanisms in Organic Photovoltaics: Insights into the Excited States of Donor/Acceptor Interfaces
Daniele Fazzi et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Effect of Solid-State Polarization on Charge-Transfer Excitations and Transport Levels at Organic Interfaces from a Screened Range-Separated Hybrid Functional
Zilong Zheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
Daniel Fritsch et al.
NANOSCALE RESEARCH LETTERS (2017)
Evaluation of electronic polarization energy in oligoacene molecular crystals using the solvated supermolecular approach
Tao Xu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met
Stephan Kuemmel
ADVANCED ENERGY MATERIALS (2017)
Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors
Daniel Fritsch et al.
NANOSCALE RESEARCH LETTERS (2017)
Investigation on the effect of connected bridge on thermally activated delayed fluorescence property for DCBPy emitter
Ying Gao et al.
DYES AND PIGMENTS (2017)
Chemical Tuning and Absorption Properties of Iridium Photosensitizers for Photocatalytic Applications
Olga S. Bokareva et al.
INORGANICS (2017)
Shedding Light on the Accuracy of Optimally Tuned Range-Separated Approximations for Evaluating Oxidation Potentials
Mojtaba Alipour et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Large-Scale Quantum Many-Body Perturbation on Spin and Charge Separation in the Excited States of the Synthesized Donor-Acceptor Hybrid PBI-Macrocycle Complex
Vafa Ziaei et al.
CHEMPHYSCHEM (2017)
Excited-State Properties of Molecular Solids from First Principles
Leeor Kronik et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)
Perspective: Polarizable continuum models for quantum-mechanical descriptions
Filippo Lipparini et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach
Ivan Duchemin et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Perspective: Fundamental aspects of time-dependent density functional theory
Neepa T. Maitra
JOURNAL OF CHEMICAL PHYSICS (2016)
ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
Narbe Mardirossian et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach
Haitao Sun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals
Daniel Hollas et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
2 Quantitative Estimation of Exciton Binding Energy of Polythiophene-Derived Polymers Using Polarizable Continuum Model Tuned Range-Separated Density Functional
Haitao Sun et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model
Zilong Zheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Application of the dielectric-dependent screened exchange potential approach to organic photocell materials
Tomomi Shimazaki et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
On describing the optoelectronic characteristics of poly(benzodithiophene-co-quinoxaline)fullerene complexes: the influence of optimally tuned density functionals
T. Kastinen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Structural and excited-state properties of oligoacene crystals from first principles
Tonatiuh Rangel et al.
PHYSICAL REVIEW B (2016)
Nonempirical range-separated hybrid functionals for solids and molecules
Jonathan H. Skone et al.
PHYSICAL REVIEW B (2016)
Modeling Photoionization of Aqueous DNA and Its Components
Eva Pluharova et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
Tuned range separated hybrid functionals for solvated low bandgap oligomers
Thiago B. de Queiroz et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Theoretical study of a screened Hartree-Fock exchange potential using position-dependent atomic dielectric constants
Tomomi Shimazaki et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Size-dependent error of the density functional theory ionization potential in vacuum and solution
Xochitl A. Sosa Vazquez et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Tuning Range-Separated Density Functional Theory for Photocatalytic Water Splitting Systems
Olga S. Bokareva et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Unraveling the Mechanism of Photoinduced Charge Transfer in Carotenoid-Porphyrin-C60 Molecular Triad
Arun K. Manna et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Reliable Energy Level Alignment at Physisorbed Molecule-Metal Interfaces from Density Functional Theory
David A. Egger et al.
NANO LETTERS (2015)
Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW B (2015)
Delocalization Error and Functional Tuning in Kohn-Sham Calculations of Molecular Properties
Jochen Autschbach et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals
Thomas Koerzdoerfer et al.
ACCOUNTS OF CHEMICAL RESEARCH (2014)
Dielectric-dependent screened Hartree-Fock exchange potential and Slater-formula with Coulomb-hole interaction for energy band structure calculations
Tomomi Shimazaki et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning
Thiago B. de Queiroz et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals
Barry Moore et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
David A. Egger et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0-0 Electronic Excitation Energies
Denis Jacquemin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores
Kerry Garrett et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Electronic Energy Gaps for π-Conjugated Oligomers and Polymers Calculated with Density Functional Theory
Haitao Sun et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Calculation from First-Principles of Golden Rule Rate Constants for Photoinduced Subphthalocyanine/Fullerene Interfacial Charge Transfer and Recombination in Organic Photovoltaic Cells
Myeong H. Lee et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Simultaneous Determination of Structures, Vibrations, and Frontier Orbital Energies from a Self-Consistent Range-Separated Hybrid Functional
Isaac Tamblyn et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Donor-to-Donor vs Donor-to-Acceptor Interfacial Charge Transfer States in the Phthalocyanine-Fullerene Organic Photovoltaic System
Myeong H. Lee et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Molecular Structure, Spectroscopy, and Photoinduced Kinetics in Trinuclear Cyanide Bridged Complex in Solution: A First-Principles Perspective
Zilong Zheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
The derivative discontinuity of the exchange-correlation functional
Paula Mori-Sanchez et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Spin density distribution after electron transfer from triethylamine to an [Ir(ppy)2(bpy)]+ photosensitizer during photocatalytic water reduction
Sergey I. Bokarev et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Experimental and theoretical electronic structure of quinacridone
Daniel Lueftner et al.
PHYSICAL REVIEW B (2014)
Orbital gap predictions for rational design of organic photovoltaic materials
Heidi Phillips et al.
ORGANIC ELECTRONICS (2014)
Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms
C. Faber et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Novel metal-organic framework linkers for light harvesting applications
Michael E. Foster et al.
CHEMICAL SCIENCE (2014)
Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor-Acceptor Chromophores
Haitao Sun et al.
CHEMPHYSCHEM (2013)
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
Andreas Karolewski et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Solvated Charge Transfer States of Functionalized Anthracene and Tetracyanoethylene Dimers: A Computational Study Based on a Range Separated Hybrid Functional and Charge Constrained Self-Consistent Field with Switching Gaussian Polarized Continuum Models
Shaohui Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Calculation from First Principles of Intramolecular Golden-Rule Rate Constants for Photo-Induced Electron Transfer in Molecular Donor- Acceptor Systems
Myeong H. Lee et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Reassessing the use of one-electron energetics in the design and characterization of organic photovoltaics
Brett M. Savoie et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Optical absorption in donor-acceptor polymers - alternating vs. random
Andreas Karolewski et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Gap renormalization of molecular crystals from density-functional theory
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW B (2013)
Constrained Density Functional Theory
Benjamin Kaduk et al.
CHEMICAL REVIEWS (2012)
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
Leeor Kronik et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient
Monika Srebro et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Curvature and Frontier Orbital Energies in Density Functional Theory
Tamar Stein et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Ab Initio Study of the Emissive Charge-Transfer States of Solvated Chromophore-Functionalized Silsesquioxanes
Shaohui Zheng et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
Sahar Sharifzadeh et al.
PHYSICAL REVIEW B (2012)
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW LETTERS (2012)
Communication: Tailoring the optical gap in light-harvesting molecules
A. Karolewski et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
Thomas Koerzdoerfer et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
Natalia Kuritz et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Improved Prediction of Properties of π-Conjugated Oligomers with Range-Separated Hybrid Density Functionals
Ulrike Salzner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Electronic structure of copper phthalocyanine from G0W0 calculations
Noa Marom et al.
PHYSICAL REVIEW B (2011)
Fundamental and excitation gaps in molecules of relevance for organic photovoltaics from an optimally tuned range-separated hybrid functional
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW B (2011)
Density-based mixing parameter for hybrid functionals
Miguel A. L. Marques et al.
PHYSICAL REVIEW B (2011)
Tuned Range-Separated Hybrids in Density Functional Theory
Roi Baer et al.
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)
Valence electronic properties of porphyrin derivatives
G. Stenuit et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Highest-Occupied-Molecular-Orbital Band Dispersion of Rubrene Single Crystals as Observed by Angle-Resolved Ultraviolet Photoelectron Spectroscopy
Shin-ichi Machida et al.
PHYSICAL REVIEW LETTERS (2010)
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
Tamar Stein et al.
PHYSICAL REVIEW LETTERS (2010)
Organic Photovoltaics
Jean-Luc Bredds et al.
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Molecular Understanding of Organic Solar Cells: The Challenges
Jean-Luc Bredas et al.
ACCOUNTS OF CHEMICAL RESEARCH (2009)
Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions
Jochen Autschbach
CHEMPHYSCHEM (2009)
Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
Maurizia Palummo et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Koopmans' springs to life
Ulrike Salzner et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
Tamar Stein et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
Tamar Stein et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
A new generalized Kohn-Sham method for fundamental band-gaps in solids
Helen R. Eisenberg et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Calculation of ionization potential of amorphous organic thin-films using solvation model and DFT
Pabitra K. Nayak et al.
ORGANIC ELECTRONICS (2009)
Calculation of electron affinity, ionization potential, transport. gap, optical band gap and exciton binding energy of organic solids using 'solvation' model and DFT
Pabitra K. Nayak et al.
ORGANIC ELECTRONICS (2009)
Energy band and electron-vibration coupling in organic thin films: photoelectron spectroscopy as a powerful tool for studying the charge transport
Nobuo Ueno et al.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2008)
Band structure calculations based on screened Fock exchange method
Tomomi Shimazaki et al.
CHEMICAL PHYSICS LETTERS (2008)
Generalized gradient approximation model exchange holes for range-separated hybrids
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
Mary A. Rohrdanz et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Polarization energies in oligoacene semiconductor crystals
Joseph E. Norton et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Grand challenges in basic energy sciences
Graham R. Fleming et al.
PHYSICS TODAY (2008)
Development of exchange-correlation functionals with minimal many-electron self-interaction error
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Electronic structure of copper phthalocyanine: An experimental and theoretical study of occupied and unoccupied levels
Fabrizio Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A well-tempered density functional theory of electrons in molecules
Ester Livshits et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Renormalization of molecular electronic levels at metal-molecule interfaces
J. B. Neaton et al.
PHYSICAL REVIEW LETTERS (2006)
Evidence for temperature-dependent electron band dispersion in pentacene
N Koch et al.
PHYSICAL REVIEW LETTERS (2006)
Frontier electronic structures in fluorinated copper phthalocyanine thin films studied using ultraviolet and inverse photoemission spectroscopies
Richard Murdey et al.
MOLECULAR CRYSTALS AND LIQUID CRYSTALS (2006)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Density functional theory with correct long-range asymptotic behavior
R Baer et al.
PHYSICAL REVIEW LETTERS (2005)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
A long-range-corrected time-dependent density functional theory
Y Tawada et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory
DJ Tozer
JOURNAL OF CHEMICAL PHYSICS (2003)
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
A Dreuw et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Charge-separation energy in films of π-conjugated organic molecules
IG Hill et al.
CHEMICAL PHYSICS LETTERS (2000)
Share Paper
