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Renaissance of Fused Porphyrins: Substituted Methylene-Bridged Thiophene-Fused Strategy for High-Performance Dye-Sensitized Solar Cells
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June 2019 |
Effect of Charge-Transfer State Energy on Charge Generation Efficiency via Singlet Fission in Pentacene–Fullerene Solar Cells
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April 2019 |
Charge-Transfer Excitons at Organic Semiconductor Surfaces and Interfaces
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November 2009 |
Charge-Transfer State as a Possible Signature of a Zeaxanthin−Chlorophyll Dimer in the Non-photochemical Quenching Process in Green Plants
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July 2003 |
Architecture of a Charge-Transfer State Regulating Light Harvesting in a Plant Antenna Protein
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May 2008 |
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January 2020 |
Accumulative Charge Separation for Solar Fuels Production: Coupling Light-Induced Single Electron Transfer to Multielectron Catalysis
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February 2015 |
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June 1996 |
Electronic and Solvent Relaxation Dynamics of a Photoexcited Aqueous Halide
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January 1996 |
Solvent effects on the ultrafast dynamics and spectroscopy of the charge-transfer-to-solvent reaction of sodide
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April 2003 |
Photoionization dynamics of an aqueous iodide solution: the temperature dependence
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February 2005 |
Absence of a Signature of Aqueous I(2P1/2) after 200-nm Photodetachment of I-(aq)
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September 2006 |
Mapping CTTS dynamics of Na − in tetrahydrofurane with ultrafast multichannel pump–probe spectroscopy
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January 2006 |
Time-resolved photoelectron spectroscopy of bulk liquids at ultra-low kinetic energy
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July 2010 |
Time-resolved photoelectron spectroscopy of solvated electrons in aqueous NaI solution
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January 2010 |
Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution
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August 2011 |
Real-time observation of the charge transfer to solvent dynamics
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July 2013 |
Charge Transfer to Solvent Dynamics at the Ambient Water/Air Interface
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October 2016 |
Solvation Structure of I − and Na + on the Surface of NaI Aqueous Solution Studied by Photodetachment Spectroscopy in Combination with Mass Spectrometry
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March 2011 |
Broadband Deep UV Spectra of Interfacial Aqueous Iodide
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September 2016 |
Charge-Transfer-to-Solvent Spectrum of Thiocyanate at the Air/Water Interface Measured by Broadband Deep Ultraviolet Electronic Sum Frequency Generation Spectroscopy
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August 2018 |
New Insights into the Charge-Transfer-to-Solvent Spectrum of Aqueous Iodide: Surface versus Bulk
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February 2020 |
The Ultrafast Dynamics of Photodetachment
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May 2008 |
The Hydrated Electron
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May 2017 |
Polarization-Bound Quasi-Continuum States Are Responsible for the “Blue Tail” in the Optical Absorption Spectrum of the Aqueous Electron
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July 2010 |
A one-electron model for the aqueous electron that includes many-body electron-water polarization: Bulk equilibrium structure, vertical electron binding energy, and optical absorption spectrum
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October 2010 |
Nature's most squishy ion: The important role of solvent polarization in the description of the hydrated electron
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January 2011 |
Structure of the aqueous electron
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January 2019 |
Precursors of Solvated Electrons in Radiobiological Physics and Chemistry
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June 2012 |
Resonant Formation of DNA Strand Breaks by Low-Energy (3 to 20 eV) Electrons
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March 2000 |
Products of the reactions of the dry and aqueous electron with hydrated DNA: hydrogen and 5,6-dihydropyrimidines
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February 2005 |
Radiation Damage to DNA: The Indirect Effect of Low-Energy Electrons
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February 2013 |
Biomolecular Damage Induced by Ionizing Radiation: The Direct and Indirect Effects of Low-Energy Electrons on DNA
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April 2015 |
Communication: Configuration interaction singles has a large systematic bias against charge-transfer states
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August 2011 |
On the density matrix based approach to time-dependent density functional response theory
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April 2001 |
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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November 2005 |
TD-DFT benchmarks: A review
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April 2013 |
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
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October 1999 |
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 |
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 |
Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
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August 2004 |
Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory
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June 2006 |
Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids
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August 2007 |
The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules
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October 2013 |
Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters
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March 2007 |
Excitation energies in density functional theory: An evaluation and a diagnostic test
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January 2008 |
Charge-Transfer Excited States in a π-Stacked Adenine Dimer, As Predicted Using Long-Range-Corrected Time-Dependent Density Functional Theory
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May 2008 |
Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the 1 ππ* Excitonic Bright States
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March 2009 |
A long-range-corrected time-dependent density functional theory
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May 2004 |
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
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July 2008 |
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 |
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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March 2009 |
Tuned Range-Separated Hybrids in Density Functional Theory
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March 2010 |
Theoretical Study of the Local and Charge-Transfer Excitations in Model Complexes of Pentacene-C 60 Using Tuned Range-Separated Hybrid Functionals
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May 2014 |
Impact of Electron Delocalization on the Nature of the Charge-Transfer States in Model Pentacene/C 60 Interfaces: A Density Functional Theory Study
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November 2014 |
Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met
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May 2017 |
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters
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November 2015 |
An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers
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July 2015 |
Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution
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December 2015 |
Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems
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April 2016 |
Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations
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January 2017 |
Absolutely Localized Projection-Based Embedding for Excited States
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November 2019 |
Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO 2
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July 2007 |
A Simple, Exact Density-Functional-Theory Embedding Scheme
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July 2012 |
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
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May 2014 |
Projection-Based Wavefunction-in-DFT Embedding
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April 2019 |
Quantum embedding electronic structure methods
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October 2020 |
The ONIOM Method and Its Applications
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April 2015 |
Embedded Correlated Wavefunction Schemes: Theory and Applications
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May 2014 |
Density and Potential Functional Embedding: Theory and Practice
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January 2017 |
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
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January 2012 |
Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure
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April 2015 |
Subsystem density-functional theory: Subsystem density-functional theory
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July 2014 |
Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories
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November 2018 |
Improved Accuracy and Efficiency in Quantum Embedding through Absolute Localization
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March 2017 |
Simple and Efficient Truncation of Virtual Spaces in Embedded Wave Functions via Concentric Localization
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September 2019 |
Precursor of the I aq − charge‐transfer‐to‐solvent (CTTS) band in I − ⋅(H 2 O) n clusters
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October 1996 |
Charge transfer to solvent (CTTS) energies of small X−(H2O)n=1–4 (X=F, Cl, Br, I) clusters: Ab initio study
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January 2000 |
Excited States of Iodide Anions in Water: A Comparison of the Electronic Structure in Clusters and in Bulk Solution
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February 2002 |
Dielectric continuum methods for quantum chemistry
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March 2021 |
The Hydrated Electron at the Surface of Neat Liquid Water Appears To Be Indistinguishable from the Bulk Species
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August 2016 |
Quantum chemistry in arbitrary dielectric environments: Theory and implementation of nonequilibrium Poisson boundary conditions and application to compute vertical ionization energies at the air/water interface
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June 2018 |
The Poisson–Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients
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December 2019 |
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions
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May 1989 |
On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I
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May 1956 |
Adiabatic theory of outer sphere electron-transfer reactions in solution
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January 1961 |
Electron transfer reactions in chemistry. Theory and experiment
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July 1993 |
Accurate and efficient DFT-based diabatization for hole and electron transfer using absolutely localized molecular orbitals
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October 2019 |
Electronic Couplings for Charge Transfer across Molecule/Metal and Molecule/Semiconductor Interfaces: Performance of the Projector Operator-Based Diabatization Approach
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September 2017 |
Improved Projection-Operator Diabatization Schemes for the Calculation of Electronic Coupling Values
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November 2020 |
On the calculation of natural orbitals by perturbation theory
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September 1973 |
PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane
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February 1973 |
Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates
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November 2014 |
Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube
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October 2015 |
Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene
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June 2017 |
Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction
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April 2020 |
Natural transition orbitals
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March 2003 |
Using singular value decomposition for a compact presentation and improved interpretation of the CIS wave functions
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April 2007 |
Natural orbitals in CIS and singular-value decomposition
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May 2007 |
Time-Dependent Density-Functional Description of the 1 L a State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?
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April 2011 |
Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length
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November 2011 |
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
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May 2013 |
Density-Dependent Onset of the Long-Range Exchange: A Key to Donor–Acceptor Properties
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November 2013 |
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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April 2014 |
Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations
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March 2014 |
Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores
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August 2014 |
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 |
Size-Dependence of Nonempirically Tuned DFT Starting Points for G 0 W 0 Applied to π-Conjugated Molecular Chains
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September 2017 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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July 2004 |
Charge Separation and Charge Transfer in the Low-Lying Excited States of Pentacene
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October 2020 |
Generalized gradient approximation model exchange holes for range-separated hybrids
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May 2008 |
Hybrid functionals based on a screened Coulomb potential
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May 2003 |
Influence of the exchange screening parameter on the performance of screened hybrid functionals
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December 2006 |
Dielectric Screening Meets Optimally Tuned Density Functionals
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April 2018 |
Gap renormalization of molecular crystals from density-functional theory
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August 2013 |
Quantitative Prediction of Optical Absorption in Molecular Solids from an Optimally Tuned Screened Range-Separated Hybrid Functional
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May 2018 |
Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals
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November 2018 |
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes
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April 2018 |
Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion
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May 2019 |
Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory
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July 2019 |
Absolute Energy Levels of Liquid Water
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May 2018 |
Electronic Levels of Excess Electrons in Liquid Water
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April 2017 |
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 |
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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May 2020 |
Nonlocal van der Waals density functional made simple and efficient
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January 2013 |
Nonlocal van der Waals density functional: The simpler the better
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December 2010 |
Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study
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July 2016 |
Picture of the wet electron: a localized transient state in liquid water
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January 2019 |
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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September 2007 |
Canonical sampling through velocity rescaling
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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September 2014 |
Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models
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November 2015 |
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 |
The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level
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May 1999 |
A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach
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Symmetric versus asymmetric discretization of the integral equations in polarizable continuum solvation models
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June 2011 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Property-optimized Gaussian basis sets for molecular response calculations
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Quadrature schemes for integrals of density functional theory
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March 1993 |
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions
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August 2011 |
Development of exchange-correlation functionals with minimal many-electron self-interaction error
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May 2007 |
Far ultraviolet solution spectroscopy of the iodide ion
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January 1977 |