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Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene−Tetracyanoquinodimethane (TTF−TCNQ) as a Model Case

https://doi.org/10.1021/ct1005517
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Donor-Acceptor Complexes

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The Role of Shape on Electronic Structure and Charge Transport in Faceted PbSe Nanocrystals
inferred← citeshttps://doi.org/10.1021/tx300313bopenalex-snapshot
Theoretical Studies of Chemical Reactivity of Metabolically Activated Forms of Aromatic Amines toward DNA
inferred← citeshttps://doi.org/10.1038/ncomms10653openalex-snapshot
Seamless growth of a supramolecular carpet
inferred← citeshttps://doi.org/10.1038/s42004-024-01329-6openalex-snapshot
Origin of the intermolecular forces that produce donor–acceptor stacks in π-conjugated charge-transfer complexes
inferred← citeshttps://doi.org/10.1039/c1sc00669jopenalex-snapshot
Bowl-shape electron donors with absorptions in the visible range of the solar spectrum and their supramolecular assemblies with C 60
inferred← citeshttps://doi.org/10.1039/c2jm14387aopenalex-snapshot
Influence of methoxy groups on the properties of 1,1-bis(4-aminophenyl)cyclohexane based arylamines: experimental and theoretical approach
inferred← citeshttps://doi.org/10.1039/c3cp51077hopenalex-snapshot
Orbital-based insights into parallel-displaced and twisted conformations in π–π interactions
inferred← citeshttps://doi.org/10.1039/c3cp55533jopenalex-snapshot
Density-functional description of electrides
inferred← citeshttps://doi.org/10.1039/c4cp01070aopenalex-snapshot
Non-innocent side-chains with dipole moments in organic solar cells improve charge separation
inferred← citeshttps://doi.org/10.1039/c4cp01165aopenalex-snapshot
Modeling of photoactive conjugated donor–acceptor copolymers: the effect of the exact HF exchange in DFT functionals on geometries and gap energies of oligomer and periodic models
inferred← citeshttps://doi.org/10.1039/c4cp02117gopenalex-snapshot
On the performance of the Kohn–Sham orbital approach in the calculation of electron transfer parameters. The three state model
inferred← citeshttps://doi.org/10.1039/c4dt01240bopenalex-snapshot
Superatoms (Li 3 O and BeF 3 ) induce phenalenyl radical π-dimer: fascinating interlayer charge-transfer and large NLO responses
inferred← citeshttps://doi.org/10.1039/c4ra13005gopenalex-snapshot
Photosensitive polyoxometalate-induced formation of thermotropic liquid crystal nanomaterial and its photovoltaic effect
inferred← citeshttps://doi.org/10.1039/c5tc02534fopenalex-snapshot
Can hydrogen bonds improve the hole-mobility in amorphous organic semiconductors? Experimental and theoretical insights
inferred← citeshttps://doi.org/10.1039/c6cp00827eopenalex-snapshot
Controlled electrical doping of organic semiconductors: a combined intra- and intermolecular perspective from first principles
inferred← citeshttps://doi.org/10.1039/c7cp04825dopenalex-snapshot
The ionic versus metallic nature of 2D electrides: a density-functional description
inferred← citeshttps://doi.org/10.1039/c7tc03866fopenalex-snapshot
Solution-processed N -trialkylated triindoles for organic field effect transistors
inferred← citeshttps://doi.org/10.1039/c8ob02262copenalex-snapshot
Competition between two cysteines in covalent binding of biliverdin to phytochrome domains
inferred← citeshttps://doi.org/10.1039/c8qo00122gopenalex-snapshot
Fused donor–acceptor π-conjugated diazatruxenones: synthesis and electronic properties
inferred← citeshttps://doi.org/10.1039/c9cp04837eopenalex-snapshot
Electronic couplings and rates of excited state charge transfer processes at poly(thiophene- co -quinoxaline)–PC 71 BM interfaces: two- versus multi-state treatments
inferred← citeshttps://doi.org/10.1039/d0cp06085bopenalex-snapshot
Exploring organic semiconductors in solution: the effects of solvation, alkylization, and doping
inferred← citeshttps://doi.org/10.1039/d1ce00383fopenalex-snapshot
Theoretical investigation of polymorph- and coformer-dependent photoluminescence in molecular crystals
inferred← citeshttps://doi.org/10.1039/d2ce01594copenalex-snapshot
Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT
inferred← citeshttps://doi.org/10.1039/d3ra07729bopenalex-snapshot
2D-Graph of intermolecular interactions predicts radical character of anion–π* type charge-transfer complexes
inferred← citeshttps://doi.org/10.1039/d4cp02048kopenalex-snapshot
Theoretical design of phosphorus-doped perylene derivatives as efficient singlet fission chromophores
inferred← citeshttps://doi.org/10.1039/d4tc03032jopenalex-snapshot
Electrochemical host–guest interactions in a disordered oligosilyl coordination polymer
inferred← citeshttps://doi.org/10.1039/d5tc02318aopenalex-snapshot
Molecular engineering, synthesis, and atomistic structure–property relationship of indoloquinoxaline-capped small donors for efficient organic solar cells
inferred← citeshttps://doi.org/10.1039/d5tc03280fopenalex-snapshot
Constrained photoinduced electron transfer (PET) luminescence enabling dual modal microenvironment probing and information encryption
inferred← citeshttps://doi.org/10.1063/1.4717985openalex-snapshot
Modeling charge transfer at organic donor-acceptor semiconductor interfaces
inferred← citeshttps://doi.org/10.1063/1.4763542openalex-snapshot
Methodological aspects of the quantum-chemical description of interface dipoles at tetrathiafulvalene/tetracyanoquinodimethane interfaces
inferred← citeshttps://doi.org/10.1063/1.4768228openalex-snapshot
A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
inferred← citeshttps://doi.org/10.1063/1.4807325openalex-snapshot
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
inferred← citeshttps://doi.org/10.1063/1.4817849openalex-snapshot
Wave function methods for fractional electrons
inferred← citeshttps://doi.org/10.1063/1.4829642openalex-snapshot
Extreme density-driven delocalization error for a model solvated-electron system
inferred← citeshttps://doi.org/10.1063/1.4862497openalex-snapshot
Analytic energy gradients for constrained DFT-configuration interaction
inferred← citeshttps://doi.org/10.1063/1.4863218openalex-snapshot
Accurate description of torsion potentials in conjugated polymers using density functionals with reduced self-interaction error
inferred← citeshttps://doi.org/10.1063/1.4865942openalex-snapshot
A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues
inferred← citeshttps://doi.org/10.1063/1.4867195openalex-snapshot
How important is self-consistency for the dDsC density dependent dispersion correction?
inferred← citeshttps://doi.org/10.1063/1.4885137openalex-snapshot
Density functional theory approach to gold-ligand interactions: Separating true effects from artifacts
inferred← citeshttps://doi.org/10.1063/1.4896302openalex-snapshot
Local-hybrid functional based on the correlation length
inferred← citeshttps://doi.org/10.1063/1.4928510openalex-snapshot
Subspace formulation of time-dependent density functional theory for large-scale calculations
inferred← citeshttps://doi.org/10.1063/1.4947241openalex-snapshot
Ionisation potential theorem in the presence of the electric field: Assessment of range-separated functional in the reproduction of orbital and excitation energies
inferred← citeshttps://doi.org/10.1063/1.4972005openalex-snapshot
Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?
inferred← citeshttps://doi.org/10.1063/1.5125218openalex-snapshot
Description of intermolecular charge transfer with subsystem density-functional theory
inferred← citeshttps://doi.org/10.1063/5.0023359openalex-snapshot
Understanding the chemical contribution to the enhancement mechanism in SERS: Connection with Hammett parameters
inferred← citeshttps://doi.org/10.1063/5.0050993openalex-snapshot
Requirements for an accurate dispersion-corrected density functional
inferred← citeshttps://doi.org/10.1063/5.0135089openalex-snapshot
Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms
inferred← citeshttps://doi.org/10.1088/0953-8984/24/20/205801openalex-snapshot
A non-self-consistent range-separated time-dependent density functional approach for large-scale simulations
inferred← citeshttps://doi.org/10.1088/1361-648x/29/10/103003openalex-snapshot
Accurate description of the electronic structure of organic semiconductors by GW methods
inferred← citeshttps://doi.org/10.1088/1367-2630/15/12/123028openalex-snapshot
Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
inferred← citeshttps://doi.org/10.1103/physrevapplied.12.044021openalex-snapshot
Influence of the Dielectric Constant around an Emitter on Its Delayed Fluorescence
inferred← citeshttps://doi.org/10.1103/physrevb.103.115104openalex-snapshot
Relaxor ferroelectricity in the polar M2P-TCNQ charge-transfer crystal at the neutral-ionic interface
inferred← citeshttps://doi.org/10.1103/physrevb.88.081204openalex-snapshot
Gap renormalization of molecular crystals from density-functional theory
inferred← citeshttps://doi.org/10.1103/physrevb.88.165122openalex-snapshot
Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach
inferred← citeshttps://doi.org/10.1103/physrevb.90.085141openalex-snapshot
First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory
inferred← citeshttps://doi.org/10.1103/physrevb.90.165205openalex-snapshot
Impact of exact exchange in the description of the electronic structure of organic charge-transfer molecular crystals
inferred← citeshttps://doi.org/10.1103/physrevmaterials.1.025602openalex-snapshot
Correlated electron-hole mechanism for molecular doping in organic semiconductors
inferred← citeshttps://doi.org/10.1126/sciadv.adt7769openalex-snapshot
Adapting hybrid density functionals with machine learning
inferred← citeshttps://doi.org/10.1139/cjc-2016-0279openalex-snapshot
Interpretation of molecular device transport calculations
inferred← citeshttps://doi.org/10.1139/cjc-2017-0726openalex-snapshot
The effect of electronic excitation on London dispersion
inferred← citeshttps://doi.org/10.1201/b17788-2openalex-snapshot
Theoretical Modeling for Electron Transfer in Organic Materials
inferred← citeshttps://doi.org/10.1246/cl.230175openalex-snapshot
Structure and Physical Properties of Alternately Stacked Donor-acceptor Complexes with 5,11-Dimethyl-5,11-dihydroindolo[3,2-b]carbazole
inferred← citeshttps://doi.org/10.1557/opl.2012.1193openalex-snapshot
Dynamics Induced by Femtosecond Laser and Photovoltaic Phenomena Studied by Using Time-Dependent First Principles Method
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3504519/v1openalex-snapshot
Exploring the Chemical Reactivity andBioactivity of Romidepsin: A CDFT-BasedComputational Peptidology Study
inferred← citeshttps://doi.org/10.26434/chemrxiv.14101487openalex-snapshot
2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research
inferred← citeshttps://doi.org/10.26434/chemrxiv.14101487.v1openalex-snapshot
2D-Map of Intermolecular Interactions in Organic Chemistry Reveals Underrepresented Area of Research
inferred← citeshttps://doi.org/10.3390/ijms19041134openalex-snapshot
Assessment of Ab Initio and Density Functional Theory Methods for the Excitations of Donor-Acceptor Complexes: The Case of the Benzene-Tetracyanoethylene Model
inferred← citeshttps://doi.org/10.7567/jjap.57.06hd01openalex-snapshot
Fabrication of the tetrathiafulvalene–2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane charge transfer complex with high crystallinity by eutectic melting method
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