Classification off the Solvent Properties of Common Liquids
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June 1978 |
Time-dependent density functional theory: Past, present, and future
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August 2005 |
Reliable Prediction with Tuned Range-Separated Functionals of the Singlet–Triplet Gap in Organic Emitters for Thermally Activated Delayed Fluorescence
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July 2015 |
Substituent Effects on Twisted Internal Charge Transfer Excited States of N- Borylated Carbazoles and (Diphenylamino)boranes
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January 2012 |
Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions
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October 2015 |
Assessment of density functional theory based ΔSCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems
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July 2014 |
TICT fluorescence of N-borylated 2,5-diarylpyrroles: a gear like dual motion in the excited state
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January 2013 |
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
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December 1982 |
Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method
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December 2010 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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September 2014 |
The TICT Mechanism in 9,9‘-Biaryl Compounds: Solvatochromism of 9,9‘-Bianthryl, N -(9-Anthryl)carbazole, and N,N ‘-Bicarbazyl
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January 1996 |
Degenerate Ground States and a Fractional Number of Electrons in Density and Reduced Density Matrix Functional Theory
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May 2000 |
Quantum Mechanical Continuum Solvation Models
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August 2005 |
Insights into Current Limitations of Density Functional Theory
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August 2008 |
Relating Trends in First-Principles Electronic Structure and Open-Circuit Voltage in Organic Photovoltaics
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September 2011 |
Generalized Kohn-Sham schemes and the band-gap problem
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February 1996 |
Electroluminescence in conjugated polymers
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January 1999 |
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
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February 2009 |
Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii
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January 1996 |
A long-range correction scheme for generalized-gradient-approximation exchange functionals
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August 2001 |
Challenges for Density Functional Theory
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December 2011 |
Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons
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November 1997 |
On the calculation of multiplet energies by the hartree-fock-slater method
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January 1977 |
Time-dependent density functional calculations of the Q-like bands of phenylene-linked free-base and zinc porphyrin dimers
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January 2001 |
Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes
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February 2011 |
Directional Control of π-Conjugation Enabled by Distortion of the Donor Plane in Diarylaminoanthracenes: A Photophysical Study
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May 2015 |
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
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March 1998 |
A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods
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June 2020 |
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
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March 2004 |
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
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November 2011 |
Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori , Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution
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December 2014 |
Intramolecular charge transfer state and unusual fluorescence from an upper excited singlet of a nonplanar derivative of p-cyano-N, N-dimethylaniline
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August 1982 |
A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach
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December 2010 |
Tuned Range-Separated Time-Dependent Density Functional Theory Applied to Optical Rotation
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December 2011 |
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
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July 2008 |
The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex
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March 2006 |
Influence of the Delocalization Error and Applicability of Optimal Functional Tuning in Density Functional Calculations of Nonlinear Optical Properties of Organic Donor-Acceptor Chromophores
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June 2013 |
Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
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July 2011 |
Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory
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February 2020 |
Why Do TD-DFT Excitation Energies of BODIPY/Aza-BODIPY Families Largely Deviate from Experiment? Answers from Electron Correlated and Multireference Methods
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May 2015 |
Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study
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October 2012 |
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method
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November 2019 |
A long-range-corrected time-dependent density functional theory
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May 2004 |
Computational Prediction for Singlet- and Triplet-Transition Energies of Charge-Transfer Compounds
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August 2013 |
Intramolecular Charge-Transfer Mechanism in Quinolidines: The Role of the Amino Twist Angle
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December 2006 |
Intramolecular Charge Transfer with 1- tert -Butyl-6-cyano-1,2,3,4-tetrahydroquinoline (NTC6) and Other Aminobenzonitriles. A Comparison of Experimental Vapor Phase Spectra and Crystal Structures with Calculations
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May 2010 |
Structure Determination of the Intramolecular Charge Transfer State in Crystalline 4-(Diisopropylamino)benzonitrile from Picosecond X-ray Diffraction
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May 2004 |
Strong coupling of the single excitations in the Q -like bands of phenylene-linked free-base and zinc bacteriochlorin dimers: A time-dependent density functional theory study
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April 2002 |
A Density Functional Theory for Symmetric Radical Cations from Bonding to Dissociation
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October 2008 |
Practical computation of electronic excitation in solution: vertical excitation model
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January 2011 |
van der Waals Volumes and Radii
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March 1964 |
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
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December 2003 |
Does a Molecule-Specific Density Functional Give an Accurate Electron Density? The Challenging Case of the CuCl Electric Field Gradient
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February 2012 |
Excitation Wavelength Dependence of Dual Fluorescence of DMABN in Polar Solvents
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May 2010 |
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
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April 2008 |
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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March 2009 |
Comment on “Significance of the highest occupied Kohn-Sham eigenvalue”
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December 1997 |
Time-Dependent Density Functional Response Theory for Molecules
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book
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November 1995 |
Charge Shift and Triplet State Formation in the 9-Mesityl-10-methylacridinium Cation
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November 2005 |
Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach
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April 2013 |
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies
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December 2017 |
Charge Separation in Excited States of Decoupled Systems?TICT Compounds and Implications Regarding the Development of New Laser Dyes and the Primary Process of Vision and Photosynthesis
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November 1986 |
Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach
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October 2011 |
Molecular Compounds and their Spectra. II
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February 1952 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Influence of Coulomb-attenuation on exchange–correlation functional quality
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January 2006 |
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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November 2005 |
Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties
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February 2019 |
Sorting Out the Relative Contributions of Electrostatic Polarization, Dispersion, and Hydrogen Bonding to Solvatochromic Shifts on Vertical Electronic Excitation Energies
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August 2010 |
Highly efficient organic light-emitting diodes from delayed fluorescence
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December 2012 |
On the accuracy of the general, state-specific polarizable-continuum model for the description of correlated ground- and excited states in solution
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journal
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January 2017 |
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
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January 2014 |
A well-tempered density functional theory of electrons in molecules
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January 2007 |
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
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journal
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June 2018 |
Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models
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November 2015 |
Twisted intramolecular charge transfer (TICT) excited states: energy and molecular structure
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January 1983 |
Many-electron self-interaction error in approximate density functionals
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November 2006 |
Prediction of Excited-State Energies and Singlet–Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn–Sham Approach
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June 2016 |
Effect of Donor–Acceptor Coupling on TICT Dynamics in the Excited States of Two Dimethylamine Substituted Chalcones
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October 2015 |
A study on the spectroscopy and photophysics of N-phenyl pyrrole and N-phenyl pyrazole
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journal
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March 1995 |
Prediction of charge-transfer excitations in coumarin-based dyes using a range-separated functional tuned from first principles
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December 2009 |
On the Nature of the Low-Lying Singlet States of 4-(Dimethyl-amino)benzonitrile
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May 2004 |
Nonempirically Tuned Long-Range Corrected Density Functional Theory Study on Local and Charge-Transfer Excitation Energies in a Pentacene/C 60 Model Complex
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June 2011 |
Evaluation of Solvent Effects in Isotropic and Anisotropic Dielectrics and in Ionic Solutions with a Unified Integral Equation Method: Theoretical Bases, Computational Implementation, and Numerical Applications
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journal
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December 1997 |
Structural Changes Accompanying Intramolecular Electron Transfer: Focus on Twisted Intramolecular Charge-Transfer States and Structures
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October 2003 |
Communication: Tailoring the optical gap in light-harvesting molecules
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journal
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April 2011 |
Description of electron transfer in the ground and excited states of organic donor–acceptor systems by single-reference and multi-reference density functional methods
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journal
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September 2014 |
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
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journal
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April 2012 |
Eigenvalues, integer discontinuities and NMR shielding constants in Kohn—Sham theory
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February 2002 |
Theoretical Study of Singlet Fission in Oligorylenes
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September 2012 |
Recent advances in twisted intramolecular charge transfer (TICT) fluorescence and related phenomena in materials chemistry
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journal
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January 2016 |
Organic Electronic Materials: Recent Advances in the DFT Description of the Ground and Excited States Using Tuned Range-Separated Hybrid Functionals
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journal
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April 2014 |
Twisted Intramolecular Charge Transfer State for Long-Wavelength Thermally Activated Delayed Fluorescence
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August 2013 |
Two-dimensional electronic-vibrational spectroscopic study of conical intersection dynamics: an experimental and electronic structure study
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January 2019 |
Charge-transfer excitations in low-gap systems under the influence of solvation and conformational disorder: Exploring range-separation tuning
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August 2014 |