The calculations of excited-state properties with Time-Dependent Density Functional Theory.
about
0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life CompoundsTuning excited-state-intramolecular-proton-transfer (ESIPT) process and emission by cocrystal formation: a combined experimental and theoretical studyQualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds.Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals.Multilayer Dye Aggregation at Dye/TiO2 Interface via π…π Stacking and Hydrogen Bond and Its Impact on Solar Cell Performance: A DFT AnalysisEngineering metal-based luminescence in coordination polymers and metal-organic frameworks.Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms.Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy.Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra.Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model.Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents.Theoretical investigation of porphyrin-based photosensitizers with enhanced NIR absorption.Trichocyanines: a Red-Hair-Inspired Modular Platform for Dye-Based One-Time-Pad Molecular Cryptography.Absorption and Emission Spectra of a Flexible Dye in Solution: a Computational Time-Dependent Approach.Artificial evolution of coumarin dyes for dye sensitized solar cells.Self-assembled architectures with segregated donor and acceptor units of a dyad based on a monopyrrolo-annulated TTF-PTM radical.Exploring the excited state behavior for 2-(phenyl)imidazo[4,5-c]pyridine in methanol solvent.Synthesis and optical properties of new 5'-aryl-substituted 2,5-bis(3-decyl-2,2'-bithiophen-5-yl)-1,3,4-oxadiazoles.Taking up the cyanine challenge with quantum tools.Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations.Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-π-A sensitizers in DSSCs? A density functional evaluation.A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra.Efficient green-light-emitting electrochemical cells based on ionic iridium complexes with sulfone-containing cyclometalating ligands.Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes.Understanding the photophysical properties of coumarin-based Pluronic-silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations.Theoretical modulation of singlet/triplet chemiexcitation of chemiluminescent imidazopyrazinone dioxetanone via C8-substitution.Solvent control of intramolecular proton transfer: is 4-hydroxy-3-(piperidin-1-ylmethyl)-1-naphthaldehyde a proton crane?Acid-Sensitive BODIPY Dyes: Synthesis through Pd-Catalyzed Direct C(sp3 )-H Arylation and Photophysics.Heteroleptic [Os(H)(CO)(N(∧)N)(tpp)2](+) and [Os(Cl)(CO)(N(∧)N)(tpp)2](+) complexes - comparative studies of their luminescence properties.Hydration effects on the electronic properties of eumelanin building blocks.Understanding and Designing the Gold-Bio Interface: Insights from Simulations.Structure-dependent luminescence of tetra-(4-pyridylphenyl)ethylene: a first-principles study.A theoretical analysis of the potential role of π-π stacking interactions in the photoprotolytic cycle of firefly luciferin.Electronic spectra and intersystem spin-orbit coupling in 1,2- and 1,3-squaraines.Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE.Response to Comment "On the Existence of Excitonic Signatures in the Optical Response of Metal-Organic Frameworks".Excitation energy transfer pathways in light-harvesting proteins: Modeling with PyFREC.Aggregation-induced visible light absorption makes reactant 1,2-diisocyanoarenes act as photosensitizers in double radical isocyanide insertions.The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells.
P2860
Q27301365-AFAE6CB4-C66E-4011-AC31-BE2113F7AACAQ33588375-1AA4571A-D9E6-4267-BFC6-09EF79F6C1B6Q36136537-7B04FEB0-8EEE-4269-9CE5-D894652944EBQ37318208-7E7B7774-5F4B-4E21-B1C8-1EF961C276E1Q37355452-B0003013-5644-48F6-9572-99E1438E696CQ38146698-11196984-4194-4781-B3D1-7A014CC81E09Q38187105-DCBED4FE-0F1C-445B-AC1E-2239738C384AQ38700388-94818024-F289-4024-9927-6CFCD616B4EDQ38813280-985EF35E-337F-43AF-B5E0-2533FE51A6FFQ38826927-25B12E7B-744E-46F1-B7D7-2496BDC33887Q39042438-66212EFB-015C-49B7-A686-FDA69A118728Q39100957-68D993CE-5162-4CDB-BDD0-0DFA3E3B2DDBQ39331391-12AED144-85B6-4084-89A7-5BD37EC26BE1Q40302973-22222AF4-2C19-468E-95A6-1196A5D797C9Q40389526-2EEBEBE2-7686-42ED-9F6A-DF7FB4328B50Q40476663-ABCAF7B5-E30F-42B5-9B01-A04B33440E5FQ40987408-CC4C6DCD-4072-4744-937B-23490E6995EEQ41718217-8A9AE7D5-F411-4351-876E-7CD5E6C1A5A1Q42319166-290FB26F-7D55-4D1C-AE04-D5C01C595D0CQ43193790-2A7F1163-AA59-4219-B80B-1C82C2DAB312Q44413996-0A1B63FF-1367-4153-BA97-630F4A902736Q44575631-74049116-F0A0-45EC-B2FB-74B1E8F17074Q44755495-F1398EE4-E995-419E-B229-8E75413951D5Q44803483-097205BC-3622-43A0-8C2B-ADB28EA33E99Q45047229-7D81A627-051A-47D8-AA97-DA7942D241D2Q46256909-103B290C-632C-45B2-A726-438DEB72F8B5Q46379330-474F109B-0E1A-42C8-8087-1FDBE48E7019Q46412193-9F8109DD-A39B-42B7-B101-EF44AFD53B79Q46426030-61385E91-AE33-491E-8C5B-B716B67F42CDQ46475683-BD88F547-202E-4959-B110-6AD9C9729F66Q46494415-69B64408-0AE5-4156-A722-5D045A9FEC36Q46575037-33CD0A23-13F0-483A-9EC8-00D4AF508ED4Q46590898-E85CD3B6-B6D5-4EBB-92C3-E817EAB1CA5EQ46836739-B0E9A932-B94E-47E1-85CC-63A5C7DEA1D7Q46844612-049D73CF-2BB9-4AB9-BC57-BCAD4AC21B56Q46914985-70D41619-5C1C-45C7-91AC-873D704CC32FQ47250999-540952F5-5BB9-4327-AB07-F028050B5C3DQ47291250-12E9D08B-CC96-410D-9C51-D14BF0B9B197Q47328790-D6CC18EC-445E-42E3-9DEE-21EDCC4E7751Q47331385-4A621280-006C-418E-A239-5C7DE429A203
P2860
The calculations of excited-state properties with Time-Dependent Density Functional Theory.
description
article científic
@ca
article scientifique
@fr
articol științific
@ro
articolo scientifico
@it
artigo científico
@gl
artigo científico
@pt
artigo científico
@pt-br
artikel ilmiah
@id
artikull shkencor
@sq
artículo científico
@es
name
The calculations of excited-st ...... ent Density Functional Theory.
@en
type
label
The calculations of excited-st ...... ent Density Functional Theory.
@en
prefLabel
The calculations of excited-st ...... ent Density Functional Theory.
@en
P356
P1476
The calculations of excited-st ...... ent Density Functional Theory.
@en
P304
P356
10.1039/C2CS35394F
P577
2013-02-01T00:00:00Z