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DFT/MRCI assessment of the excited‐state interplay in a coumarin‐schiff Mg2+ fluorescent sensor

Journal of computational chemistry, 2020-01, Vol.41 (2), p.136-146

2020

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Exploring the relevance of thiophene rings as bridge unit in acceptor‐bridge‐donor dyes on self‐aggregation and performance in DSSCs

Journal of computational chemistry, 2018-04, Vol.39 (11), p.685-698

2018

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The Nature of the Donor Motif in Acceptor-Bridge-Donor Dyes as an Influence in the Electron Photo-Injection Mechanism in DSSCs

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-03, Vol.120 (9), p.1613-1624

2016

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DFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg 2+ fluorescent sensor

Journal of computational chemistry, 2020-01, Vol.41 (2), p.136-146

2020

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A theoretical study of thionine: spin—orbit coupling and intersystem crossing

Photochemical & photobiological sciences, 2012-12, Vol.11 (12), p.1860-1867

2012

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Protonation‐State‐Driven Photophysics in Phenothiazinium Dyes: Intersystem Crossing and Singlet‐Oxygen Production

ChemPhotoChem, 2017-10, Vol.1 (10), p.459-469

2017

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Efecto de la estructura molecular sobre el espectro electrónico vertical de la oxoglaucina

Revista colombiana de química, 2018-01, Vol.47 (1), p.64-76

2018

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Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine

Revista colombiana de química, 2018-01, Vol.47 (1), p.64-76

2018

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Vibronic effects accelerate the intersystem crossing processes of the through-space charge transfer states in the triptycene bridged acridine-triazine donor-acceptor molecule TpAT-tFFO

Chemical science (Cambridge), 2022-06, Vol.13 (23), p.7057-7066

2022

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Intersystem crossing processes in the emitter: a DFT/MRCI study including vibrational spin-orbit interactions

Physical chemistry chemical physics : PCCP, 2021-02, Vol.23 (5), p.3668-3678

2021

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Intersystem crossing processes in the 2CzPN emitter: a DFT/MRCI study including vibrational spin-orbit interactions

Physical chemistry chemical physics : PCCP, 2021-02, Vol.23 (5), p.3668-3678

2021

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Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin-orbit coupling

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (17), p.11350-11358

2015

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Conformational, Host, and Vibrational Effects Giving Rise to Dynamic TADF Behavior in the Through-Space Charge Transfer, Triptycene Bridged Acridine-Triazine Donor Acceptor TADF Molecule TpAT-tFFO

Journal of physical chemistry. C, 2023-05, Vol.127 (18), p.8607-8617

2023

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Furanyl chalcone derivatives as efficient singlet oxygen quenchers. An experimental and DFT/MRCI study

Tetrahedron, 2020-06, Vol.76 (24), p.131248, Article 131248

2020

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Effects of the acceptor unit in dyes with acceptor-bridge-donor architecture on the electron photo-injection mechanism and aggregation in DSSCs

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (35), p.24239-24251

2016

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Singlet oxygen photogeneration by ethanolic extract of Syzygium cumini fruits: Theoretical elucidation through excited states computations

Chemical physics letters, 2019-01, Vol.715, p.51-55

2019

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Effects of the acceptor unit in dyes with acceptor-bridge-donor architecture on the electron photo-injection mechanism and aggregation in DSSCsElectronic supplementary information (ESI) available: Dipole moment vectors, energy level diagrams and vertical spectra of all dyes and dye-(TiO2)15 systems using the TD-B3YP, BHandHLYP and CAM-B3LYP functionals with their corresponding EDDMs. Structures obtained from the minimized dimer dyes and from the MD simulations, dimer interaction energies and RMS

2016-08

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Three-component one-pot synthesis of novel pyrido[2,3-d]pyrimidine indole substituted derivatives and DFT analysis

Journal of molecular structure, 2017-06, Vol.1137, p.431-439

2017

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Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin-orbit couplingElectronic supplementary information (ESI) available: The equilibrium geometries of the ground and excited states of oxonine and selenine, together with their TDDFT adiabatic energies, results regarding to the basis set choice of oxonine and the dependence of the computed intersystem crossing rate constants on technical computational parameters. See DOI: 10.1039/c5cp00194c

2015-04

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Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing viavibronic spin-orbit coupling

Physical chemistry chemical physics : PCCP, 2015-04, Vol.17 (17), p.11350-11358

2015

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A quantum chemical investigation of the electronic structure of thionine

Photochemical & photobiological sciences, 2012-02, Vol.11 (2), p.397-408

2012

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Novel (E)-1-(pyrrole-2-yl)-3-(aryl)-2-(propen-1-one) derivatives as efficient singlet oxygen quenchers: kinetics and quantum chemical calculations

RSC advances, 2015-01, Vol.5 (88), p.71565-71572

2015

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Proton transfer from 1,4-pentadiene to superoxide radical anion: a QTAIM analysis

Revista colombiana de química, 2012-09, Vol.41 (3), p.409

2012

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Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine

Revista colombiana de química, 2018-01, Vol.47 (1), p.64

2018

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A theoretical study of thionine: spin-orbit coupling and intersystem crossingElectronic supplementary information (ESI) available: Collection of results with regard to the sensitivity of the calculated ISC rate constants to different technical parameters. See DOI: 10.1039/c2pp25224d

2012-11

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DFT/MRCI assessment of the excited‐state interplay in a coumarin‐schiff Mg2+ fluorescent sensor

Exploring the relevance of thiophene rings as bridge unit in acceptor‐bridge‐donor dyes on self‐aggregation and performance in DSSCs

The Nature of the Donor Motif in Acceptor-Bridge-Donor Dyes as an Influence in the Electron Photo-Injection Mechanism in DSSCs

DFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg 2+ fluorescent sensor

A theoretical study of thionine: spin—orbit coupling and intersystem crossing

Protonation‐State‐Driven Photophysics in Phenothiazinium Dyes: Intersystem Crossing and Singlet‐Oxygen Production

Efecto de la estructura molecular sobre el espectro electrónico vertical de la oxoglaucina

Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine

Vibronic effects accelerate the intersystem crossing processes of the through-space charge transfer states in the triptycene bridged acridine-triazine donor-acceptor molecule TpAT-tFFO

Intersystem crossing processes in the emitter: a DFT/MRCI study including vibrational spin-orbit interactions

Intersystem crossing processes in the 2CzPN emitter: a DFT/MRCI study including vibrational spin-orbit interactions

Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin-orbit coupling

Conformational, Host, and Vibrational Effects Giving Rise to Dynamic TADF Behavior in the Through-Space Charge Transfer, Triptycene Bridged Acridine-Triazine Donor Acceptor TADF Molecule TpAT-tFFO

Furanyl chalcone derivatives as efficient singlet oxygen quenchers. An experimental and DFT/MRCI study

Effects of the acceptor unit in dyes with acceptor-bridge-donor architecture on the electron photo-injection mechanism and aggregation in DSSCs

Singlet oxygen photogeneration by ethanolic extract of Syzygium cumini fruits: Theoretical elucidation through excited states computations

Three-component one-pot synthesis of novel pyrido[2,3-d]pyrimidine indole substituted derivatives and DFT analysis

Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing viavibronic spin-orbit coupling

A quantum chemical investigation of the electronic structure of thionine

Novel (E)-1-(pyrrole-2-yl)-3-(aryl)-2-(propen-1-one) derivatives as efficient singlet oxygen quenchers: kinetics and quantum chemical calculations

Proton transfer from 1,4-pentadiene to superoxide radical anion: a QTAIM analysis

Effects of the molecular structure on the electronic vertical spectrum of oxoglaucine

A theoretical study of thionine: spin-orbit coupling and intersystem crossingElectronic supplementary information (ESI) available: Collection of results with regard to the sensitivity of the calculated ISC rate constants to different technical parameters. See DOI: 10.1039/c2pp25224d

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