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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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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Excited States of Xanthene Analogues: Photofragmentation and Calculations by CC2 and Time‐Dependent Density Functional Theory
inferred← citeshttps://doi.org/10.1002/cphc.201600907openalex-snapshot
Development of a Novel Index for Analysis of Electronically Excited States
inferred← citeshttps://doi.org/10.1002/cphc.201700722openalex-snapshot
The Structure of Diphenyl Ether–Methanol in the Electronically Excited and Ionic Ground States: A Combined IR/UV Spectroscopic and Theoretical Study
inferred← citeshttps://doi.org/10.1002/cphc.201700975openalex-snapshot
On the Performance of Hybrid Functionals for Non‐linear Optical Properties and Electronic Excitations in Chiral Molecular Crystals: The Case of Butterfly‐Shaped Dicinnamalacetone
inferred← citeshttps://doi.org/10.1002/cphc.201701052openalex-snapshot
Long‐Range Corrected DFT Calculations of First Hyperpolarizabilities and Excitation Energies of Metal Alkynyl Complexes
inferred← citeshttps://doi.org/10.1002/cphc.201800321openalex-snapshot
Design of Perchlorotriphenylmethyl (PTM) Radical‐Based Compounds for Optoelectronic Applications: The Role of Orbital Delocalization
inferred← citeshttps://doi.org/10.1002/cphc.202000452openalex-snapshot
Combined Spectroscopic and TD‐DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino‐ versus Nitro‐Substituted 2,4‐Diphenylquinolines
inferred← citeshttps://doi.org/10.1002/cphc.202000544openalex-snapshot
Flavylium Fluorophores as Near‐Infrared Emitters
inferred← citeshttps://doi.org/10.1002/cphc.202400104openalex-snapshot
Controlling Chirogenic Effects in Porphyrin Based Supramolecular Systems: Theoretical Analysis Versus Experimental Observations
inferred← citeshttps://doi.org/10.1002/cphc.202400784openalex-snapshot
Assessment of Charge Transfer Energies of Noncovalently Bounded Ar‐TCNE Complexes Using Range‐Separated Density Functionals and Double‐hybrid Density Functionals
inferred← citeshttps://doi.org/10.1002/cplu.201900213openalex-snapshot
Carbazole‐Terpyridine Donor‐Acceptor Dyads with Rigid π‐Conjugated Bridges
inferred← citeshttps://doi.org/10.1002/cptc.201900070openalex-snapshot
Evaluating 0–0 Energies with Theoretical Tools: A Short Review
inferred← citeshttps://doi.org/10.1002/cptc.202100025openalex-snapshot
Charge‐Transfer‐Adaptable Double‐Strand Formation of a Porphyrin‐BODIPY‐Porphyrin Triad
inferred← citeshttps://doi.org/10.1002/cptc.202100103openalex-snapshot
Photoisomerization of an Azobenzene‐Containing Surfactant Within a Micelle
inferred← citeshttps://doi.org/10.1002/cptc.202200265openalex-snapshot
Highly Luminescent Blue Emitter with Balanced Hybridized Locally and Charge‐Transfer Excited‐States Emission
inferred← citeshttps://doi.org/10.1002/cssc.201402160openalex-snapshot
Phenothiazinedioxide‐Conjugated Sensitizers and a Dual‐TEMPO/Iodide Redox Mediator for Dye‐Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1002/cssc.201402414openalex-snapshot
New Organic Donor–Acceptor–π–Acceptor Sensitizers for Efficient Dye‐Sensitized Solar Cells and Photocatalytic Hydrogen Evolution under Visible‐Light Irradiation
inferred← citeshttps://doi.org/10.1002/cssc.201403016openalex-snapshot
Anthracene/Phenothiazine π‐Conjugated Sensitizers for Dye‐Sensitized Solar Cells using Redox Mediator in Organic and Water‐based Solvents
inferred← citeshttps://doi.org/10.1002/cssc.201500193openalex-snapshot
Organic Dyes Incorporating the Dithieno[3,2‐f:2′,3′‐h]quinoxaline Moiety for Dye‐Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1002/cssc.201600214openalex-snapshot
Modeling and Simulations in Photoelectrochemical Water Oxidation: From Single Level to Multiscale Modeling
inferred← citeshttps://doi.org/10.1002/cssc.201600923openalex-snapshot
Near‐Infrared‐Absorbing and Dopant‐Free Heterocyclic Quinoid‐Based Hole‐Transporting Materials for Efficient Perovskite Solar Cells
inferred← citeshttps://doi.org/10.1002/ejic.200400941openalex-snapshot
Structures, Electronic States and Electroluminescent Properties of a Series of CuI Complexes
inferred← citeshttps://doi.org/10.1002/ejic.200400959openalex-snapshot
Luminescence and Theoretical Studies of Cu(tripod)X [tripod = 1,1,1‐Tris(diphenylphosphanylmethyl)ethane; X– = Halide, Thiophenolate, Phenylacetylide]
inferred← citeshttps://doi.org/10.1002/ejic.200900496openalex-snapshot
A Dinuclear Double‐Stranded Oxido Complex of ReV with a Bis(benzene‐o‐dithiolato) Ligand
inferred← citeshttps://doi.org/10.1002/ejic.201001026openalex-snapshot
A First TDDFT Study of Metallocorrole Electronic Spectra: Copper meso ‐Triarylcorroles Exhibit Hyper Spectra
inferred← citeshttps://doi.org/10.1002/ejic.201901304openalex-snapshot
Multi‐Tier Electronic Structure Analysis of Sita's Mo and W Complexes Capable of Thermal or Photochemical N2 Splitting
inferred← citeshttps://doi.org/10.1002/ejoc.200400674openalex-snapshot
4‐ and 4,5‐Substituted N‐Methoxythiazole‐2(3H)‐thiones – Preparation,UV/Vis Spectra, and Assignment of Electronic Transitions in Comparison to N‐Methoxypyridine‐2(1H)‐thione Using Time‐Dependent Density Functional Theory Calculations
inferred← citeshttps://doi.org/10.1002/ejoc.201100378openalex-snapshot
Comparison of CC Triple and Double Bonds as Spacers in Push–Pull Chromophores
inferred← citeshttps://doi.org/10.1002/ejoc.201501131openalex-snapshot
Imidazole‐Based Sensitizers Containing Double Anchors for Dye‐Sensitized Solar Cells
inferred← citeshttps://doi.org/10.1002/ijch.201600114openalex-snapshot
Fluorescent Markers for Amyloid‐β Detection: Computational Insights
inferred← citeshttps://doi.org/10.1002/jcc.20236openalex-snapshot
A combined freeze‐and‐cut strategy for the description of large molecular systems using a localized orbitals approach
inferred← citeshttps://doi.org/10.1002/jcc.20853openalex-snapshot
Can TD‐DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case
inferred← citeshttps://doi.org/10.1002/jcc.20871openalex-snapshot
A dual‐level state‐specific time‐dependent density‐functional theory
inferred← citeshttps://doi.org/10.1002/jcc.21102openalex-snapshot
Application of the dressed time‐dependent density functional theory for the excited states of linear polyenes
inferred← citeshttps://doi.org/10.1002/jcc.21233openalex-snapshot
QM/MM calculation of solvent effects on absorption spectra of guanine
inferred← citeshttps://doi.org/10.1002/jcc.21404openalex-snapshot
Intramolecular electronic communication in a dimethylaminoazobenzene–fullerene C60 dyad: An experimental and TD‐DFT study
inferred← citeshttps://doi.org/10.1002/jcc.21504openalex-snapshot
Time‐dependent density functional theory study on the electronic excited‐state hydrogen‐bonding dynamics of 4‐aminophthalimide (4AP) in aqueous solution: 4AP and 4AP–(H2O)1,2 clusters
inferred← citeshttps://doi.org/10.1002/jcc.21702openalex-snapshot
The charge‐transfer states in a stacked nucleobase dimer complex: A benchmark study
inferred← citeshttps://doi.org/10.1002/jcc.21781openalex-snapshot
Assessment of TD‐DFT‐ and TD‐HF‐based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates
inferred← citeshttps://doi.org/10.1002/jcc.21879openalex-snapshot
Predicting the UV spectrum of polyoxometalates by TD‐DFT
inferred← citeshttps://doi.org/10.1002/jcc.23007openalex-snapshot
Computational design of improved two‐photon active caging compounds based on nitrodibenzofuran
inferred← citeshttps://doi.org/10.1002/jcc.23423openalex-snapshot
Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations
inferred← citeshttps://doi.org/10.1002/jcc.24266openalex-snapshot
Theoretical study of excited states of DNA base dimers and tetramers using optimally tuned range‐separated density functional theory
inferred← citeshttps://doi.org/10.1002/jcc.24325openalex-snapshot
A theoretical description of charge reorganization energies in molecular organic P‐type semiconductors
inferred← citeshttps://doi.org/10.1002/jcc.24376openalex-snapshot
Influence of a polarizable surrounding on the electronically excited states of aggregated perylene materials
inferred← citeshttps://doi.org/10.1002/jcc.24751openalex-snapshot
Theoretical rationalization for reduced charge recombination in bulky carbazole‐based sensitizers in solar cells
inferred← citeshttps://doi.org/10.1002/jcc.24780openalex-snapshot
Comparing the performance of TD‐DFT and SAC‐CI methods in the description of excited states potential energy surfaces: An excited state proton transfer reaction as case study
inferred← citeshttps://doi.org/10.1002/jcc.24862openalex-snapshot
Charge transfer excitations in TDDFT: A ghost‐hunter index
inferred← citeshttps://doi.org/10.1002/jcc.24875openalex-snapshot
An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase
inferred← citeshttps://doi.org/10.1002/jcc.25144openalex-snapshot
How are the charge transfer descriptors affected by the quality of the underpinning electronic density?
inferred← citeshttps://doi.org/10.1002/jcc.25374openalex-snapshot
A model hamiltonian tuned toward high level ab initio calculations to describe the character of excitonic states in perylenebisimide aggregates
inferred← citeshttps://doi.org/10.1002/jcc.26170openalex-snapshot
Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states
inferred← citeshttps://doi.org/10.1002/jcc.26188openalex-snapshot
Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides
inferred← citeshttps://doi.org/10.1002/jcc.26354openalex-snapshot
PyCDFT : A Python package for constrained density functional theory
inferred← citeshttps://doi.org/10.1002/jcc.26473openalex-snapshot
Assessment of long‐range corrected density functional theory on the absorption and vibrationally resolved fluorescence spectrum of carbon nanobelts
inferred← citeshttps://doi.org/10.1002/jcc.26478openalex-snapshot
Global double hybrids do not work for charge transfer: A comment on “Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states”
inferred← citeshttps://doi.org/10.1002/jcc.26552openalex-snapshot
Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling
inferred← citeshttps://doi.org/10.1002/jcc.26932openalex-snapshot
Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules
inferred← citeshttps://doi.org/10.1002/jcc.27307openalex-snapshot
Ab initio investigation of excited state charge transfer pathways in differently capped bithiophene cages
inferred← citeshttps://doi.org/10.1002/jcc.27351openalex-snapshot
How do spin‐scaled double hybrids designed for excitation energies perform for noncovalent excited‐state interactions? An investigation on aromatic excimer models
inferred← citeshttps://doi.org/10.1002/jcc.27498openalex-snapshot
Quantum chemical investigation of electronic transitions of mitorubrin azaphilones
inferred← citeshttps://doi.org/10.1002/jcc.70026openalex-snapshot
Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine‐Based BODIPY Photosensitizer
inferred← citeshttps://doi.org/10.1002/jcc.70210openalex-snapshot
Hybrid Diagonal Approximation in Time‐Dependent Auxiliary Density Functional Theory
inferred← citeshttps://doi.org/10.1002/jcc.70275openalex-snapshot
Emission Using Adaptable Range Separated Hybrids: Thermally Activated Delayed Fluorescence Emitters as Test Case
inferred← citeshttps://doi.org/10.1002/jccs.202300404openalex-snapshot
Effect of different substituted groups on excited state intramolecular proton transfer of BOHMB
inferred← citeshttps://doi.org/10.1002/jrs.4377openalex-snapshot
Distinguishing chemical and electromagnetic enhancement in surface‐enhanced Raman spectra: The case of para‐nitrothiophenol
inferred← citeshttps://doi.org/10.1002/jrs.4421openalex-snapshot
Theoretical elucidation of the origin of surface‐enhanced Raman spectra of PCB52 adsorbed on silver substrates
inferred← citeshttps://doi.org/10.1002/poc.1558openalex-snapshot
A DFT/TD‐DFT study for the ground and excited states of peramine and some pyrrolopyrazinone compounds
inferred← citeshttps://doi.org/10.1002/poc.4324openalex-snapshot
Photophysical properties and sensing mechanism of fluorescent coumarin–chalcone hybrid for biothiols: A theoretical study
inferred← citeshttps://doi.org/10.1002/pssb.200983951openalex-snapshot
Many‐body meets QM/MM: Application to indole in water solution
inferred← citeshttps://doi.org/10.1002/pssb.201100694openalex-snapshot
Range separated functionals in the density functional based tight‐binding method: Formalism
inferred← citeshttps://doi.org/10.1002/pssb.202500252openalex-snapshot
Quantum‐Chemical Calculations of Structure, Electronic Properties, and Spectra of PBDB‐T:ITIC Interfaces
inferred← citeshttps://doi.org/10.1002/qua.21041openalex-snapshot
Theoretical analysis of low‐lying charge transfer states in [Ru(X) (Me)(CO)2(Me‐DAB)] (XCl, I; DAB1,4‐diaza‐1,3‐butadiene) complexes by TDDFT and CASSCF/CASPT2 methods
inferred← citeshttps://doi.org/10.1002/qua.21226openalex-snapshot
Time‐dependent density functional theory study of electronic spectrum property for carbazolyl–pyridinyl alternating copolymers
inferred← citeshttps://doi.org/10.1002/qua.22419openalex-snapshot
DFT performance for the hole transfer parameters in DNA π stacks
inferred← citeshttps://doi.org/10.1002/qua.22524openalex-snapshot
Exploring concerted effects of base pairing and stacking on the excited‐state nature of DNA oligonucleotides by DFT and TD‐DFT studies
inferred← citeshttps://doi.org/10.1002/qua.22671openalex-snapshot
Computational insights into the photochemical step of the reaction catalyzed by protochlorophylide oxidoreductase
inferred← citeshttps://doi.org/10.1002/qua.22876openalex-snapshot
Dressed TDDFT study of low‐lying electronic excited states in selected linear polyenes and diphenylopolyenes
inferred← citeshttps://doi.org/10.1002/qua.22894openalex-snapshot
Spectroscopic and photophysical properties of dicopper(I) metallocyclophanes
inferred← citeshttps://doi.org/10.1002/qua.22910openalex-snapshot
Absorption spectra of azobenzenes simulated with time‐dependent density functional theory
inferred← citeshttps://doi.org/10.1002/qua.22966openalex-snapshot
Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence
inferred← citeshttps://doi.org/10.1002/qua.23019openalex-snapshot
Spectroscopic properties of mono‐ and bis‐azopyrroles
inferred← citeshttps://doi.org/10.1002/qua.23059openalex-snapshot
Performance of popular XC‐functionals for the description of excitation energies in GFP‐like chromophore models
inferred← citeshttps://doi.org/10.1002/qua.24121openalex-snapshot
The role of aromaticity on the building of nanohybrid materials functionalized with metalated (Au(III), Ag(III), Cu(III)) extended porphyrins and single‐walled carbon nanohorns: A theoretical study
inferred← citeshttps://doi.org/10.1002/qua.24624openalex-snapshot
A perspective on the relative merits of time‐dependent and time‐independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin
inferred← citeshttps://doi.org/10.1002/qua.24746openalex-snapshot
Theoretical insights into the absorption and emission properties of blue luminescent copper(I) complexes based on the pyrazolyl‐pyridine ligands
inferred← citeshttps://doi.org/10.1002/qua.25107openalex-snapshot
A road to a multiconfigurational ensemble density functional theory without ghost interactions
inferred← citeshttps://doi.org/10.1002/qua.25536openalex-snapshot
Design of zinc porphyrin‐perylene diimide donor‐bridge‐acceptor chromophores for large second‐order nonlinear optical response: A theoretical exploration
inferred← citeshttps://doi.org/10.1002/qua.25618openalex-snapshot
Accurate description of excited state intramolecular proton transfer that involves zwitterionic state using optimally tuned range‐separated time‐dependent density functional theory
inferred← citeshttps://doi.org/10.1002/qua.25780openalex-snapshot
Why the lowest electronic excitations of rhodamines are overestimated by time‐dependent density functional theory
inferred← citeshttps://doi.org/10.1002/qua.25995openalex-snapshot
Predicting absorption spectra of silver‐ligand complexes
inferred← citeshttps://doi.org/10.1002/qua.26131openalex-snapshot
The influence of driving force on intramolecular electron transfer: A theoretical study of subphthalocyanine‐AzaBODIPY‐C60 supramolecular triad
inferred← citeshttps://doi.org/10.1002/qua.26213openalex-snapshot
Analysis of environment response effects on excitation energies within subsystem‐based time‐dependent density‐functional theory
inferred← citeshttps://doi.org/10.1002/qua.26855openalex-snapshot
Variational functionals for excited state saddle points versus traditional Hylleraas–Undheim and McDonald higher “roots,” and a way to instantly improve a lowest state crude approximant
inferred← citeshttps://doi.org/10.1002/qua.26966openalex-snapshot
Ultra‐fast spectroscopy for high‐throughput and interactive quantum chemistry
inferred← citeshttps://doi.org/10.1002/smsc.70387openalex-snapshot
Solvent Polarity as a Diagnostic for Vibronic/Vibrational Coherences Distinction in an Efficient TADF‐TTA Switchable Emitter
inferred← citeshttps://doi.org/10.1002/wcms.1161openalex-snapshot
Semiempirical quantum–chemical methods
inferred← citeshttps://doi.org/10.1002/wcms.1178openalex-snapshot
Long‐range correction for density functional theory
inferred← citeshttps://doi.org/10.1002/wcms.1189openalex-snapshot
The many faces of halogen bonding: a review of theoretical models and methods
inferred← citeshttps://doi.org/10.1002/wcms.1260openalex-snapshot
Going beyond the vertical approximation with time‐dependent density functional theory
inferred← citeshttps://doi.org/10.1002/wcms.1566openalex-snapshot
Range‐separated multiconfigurational density functional theory methods
inferred← citeshttps://doi.org/10.1002/wcms.1659openalex-snapshot
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo
inferred← citeshttps://doi.org/10.1002/wcms.70043openalex-snapshot
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