Laser Generation of Excitons and Fluorescence in Anthracene Crystals
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January 1965 |
Singlet Fission
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November 2010 |
Recent Advances in Singlet Fission
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April 2013 |
A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films
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October 1991 |
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
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March 1961 |
Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission
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December 2014 |
External Quantum Efficiency Above 100% in a Singlet-Exciton-Fission-Based Organic Photovoltaic Cell
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April 2013 |
Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations
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February 1980 |
Towards an accurate molecular orbital theory for excited states: the benzene molecule
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April 1992 |
Coupled cluster response functions
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September 1990 |
Time-Dependent Density Functional Response Theory for Molecules
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book
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November 1995 |
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
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April 2008 |
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
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September 2008 |
TD-DFT benchmarks: A review
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April 2013 |
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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November 2005 |
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
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December 1998 |
On the determination of excitation energies using density functional theory
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January 2000 |
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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August 2003 |
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 |
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
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January 2009 |
Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies
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February 2016 |
Local hybrid functionals
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January 2003 |
Local hybrid functionals: An assessment for thermochemical kinetics
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November 2007 |
A thermochemically competitive local hybrid functional without gradient corrections
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January 2007 |
Properties of the exchange hole under an appropriate coordinate transformation
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October 2003 |
A new mixing of Hartree–Fock and local density‐functional theories
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January 1993 |
Efficient Self-Consistent Implementation of Local Hybrid Functionals
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March 2015 |
Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional Theory
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August 2015 |
Time-dependent density functional theory within the Tamm–Dancoff approximation
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December 1999 |
The density functional formalism, its applications and prospects
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July 1989 |
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
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April 2004 |
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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September 2003 |
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
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December 2003 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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November 1994 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
A Reliable Quantum-Chemical Protocol for the Characterization of Organic Mixed-Valence Compounds
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November 2009 |
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 |
Efficient molecular numerical integration schemes
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January 1995 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
New diagnostics for coupled-cluster and Møller–Plesset perturbation theory
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July 1998 |
A Practicable Real-Space Measure and Visualization of Static Electron-Correlation Effects
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April 2015 |
Auxiliary basis sets to approximate Coulomb potentials
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June 1995 |
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
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February 2009 |
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
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September 2013 |
Seminumerical calculation of the Hartree-Fock exchange matrix: Application to two-component procedures and efficient evaluation of local hybrid density functionals
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January 2012 |
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
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July 2011 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
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February 2002 |
Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies
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February 2013 |
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
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January 2000 |
First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis
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April 2002 |
Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene
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journal
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May 2002 |
Simple spin correction of unrestricted density-functional calculation
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June 1996 |
Importance of the correlation contribution for local hybrid functionals: Range separation and self-interaction corrections
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January 2012 |
Local hybrid exchange-correlation functionals based on the dimensionless density gradient
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May 2007 |
A Simplification of the Hartree-Fock Method
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February 1951 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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August 1980 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Accurate and simple analytic representation of the electron-gas correlation energy
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June 1992 |
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
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June 1986 |
Development of density functionals for thermochemical kinetics
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August 2004 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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July 2007 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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July 2004 |
Assessment of a long-range corrected hybrid functional
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December 2006 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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January 2008 |
Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions
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January 1997 |
Property-optimized Gaussian basis sets for molecular response calculations
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October 2010 |
Polarization consistent basis sets: Principles
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November 2001 |
Polarization consistent basis sets. III. The importance of diffuse functions
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November 2002 |
Polarization consistent basis sets. II. Estimating the Kohn–Sham basis set limit
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May 2002 |
Harnessing the meta-generalized gradient approximation for time-dependent density functional theory
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October 2012 |
How to select active space for multiconfigurational quantum chemistry?
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April 2011 |
Integral direct calculation of CC2 excitation energies: singlet excited states of benzene
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December 1996 |
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
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October 2006 |
Multireference Character for 3d Transition-Metal-Containing Molecules
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January 2012 |
Multireference Character for 4d Transition Metal-Containing Molecules
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November 2015 |
Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT
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September 2012 |
Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration for H2 and LiH
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November 2000 |
Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals
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October 2011 |
HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies
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March 2017 |
Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration Techniques
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August 2016 |
[Al 2 O 4 ] − , a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical Methods
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July 2016 |
Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme
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January 2014 |