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Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT

Journal of chemical theory and computation, 2013-06, Vol.9 (6), p.2749-2760

2013

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Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

Journal of chemical theory and computation, 2014-04, Vol.10 (4), p.1677-1685

2014

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New Carbazole-Based Sensitizers for p‑Type DSSCs: Impact of the Position of Acceptor Units on Device Performance

Journal of physical chemistry. C, 2022-08, Vol.126 (30), p.12383-12390

2022

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TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes

Journal of chemical theory and computation, 2011-06, Vol.7 (6), p.1882-1892

2011

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A Database of Dispersion-Induction DI, Electrostatic ES, and Hydrogen Bonding α1 and β1 Solvent Parameters and Some Applications to the Multiparameter Correlation Analysis of Solvent Effects

The journal of physical chemistry. B, 2015-02, Vol.119 (7), p.3174-3184

2015

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Dye-Sensitized Photoelectrosynthesis Cells for Benzyl Alcohol Oxidation Using a Zinc Porphyrin Sensitizer and TEMPO Catalyst

ACS catalysis, 2021-10, Vol.11 (19), p.12075-12086

2021

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Intriguing Effects of Halogen Substitution on the Photophysical Properties of 2,9-(Bis)halo-Substituted Phenanthrolinecopper(I) Complexes

Inorganic chemistry, 2019-06, Vol.58 (12), p.7730-7745

2019

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Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals

Journal of chemical theory and computation, 2014-10, Vol.10 (10), p.4599-4608

2014

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Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium‑N‑phenolate Betaine Dye 30 and PCM-TD-DFT Calculations

The journal of physical chemistry. B, 2014-05, Vol.118 (17), p.4605-4614

2014

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Solvent polarity scales: determination of new ET(30) values for 84 organic solvents

Journal of physical organic chemistry, 2014-06, Vol.27 (6), p.512-518

2014

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Hydrogen-Bond Acceptance of Solvents: A 19F Solvatomagnetic β1 Database to Replace Solvatochromic and Solvatovibrational Scales

Journal of organic chemistry, 2021-03, Vol.86 (5), p.4143-4158

2021

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First application of the HETPHEN concept to new heteroleptic bis(diimine) copper(I) complexes as sensitizers in dye sensitized solar cells

Dalton transactions : an international journal of inorganic chemistry, 2013-08, Vol.42 (30), p.10818-10827

2013

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Epoxidation of Electron‐Deficient Alkenes Triggered by Visible‐Light‐Driven Phenol Photooxidation for the Synthesis of Epoxy Dienone Products

Advanced synthesis & catalysis, 2023-01, Vol.365 (2), p.194-200

2023

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Push‐Pull Phenoxazine‐Based Sensitizers for p‐Type DSSCs: Effect of Acceptor Units on Photovoltaic Performance

ChemSusChem, 2022-08, Vol.15 (16), p.e202200520-n/a

2022

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1‑Oxo‑1H‑phenalene-2,3-dicarbonitrile Heteroaromatic Scaffold: Revised Structure and Mechanistic Studies

Journal of organic chemistry, 2014-10, Vol.79 (20), p.9754-9761

2014

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Palladium-Catalyzed Direct Arylation of Luminescent Bis-Cyclometalated Iridium(III) Complexes Incorporating C^N- or O^O‑Coordinating Thiophene-Based Ligands: an Efficient Method for Color Tuning

Inorganic chemistry, 2013-11, Vol.52 (21), p.12416-12428

2013

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Comparative studies of new pyranylidene-based sensitizers bearing single or double anchoring groups for dye-sensitized solar cells

Solar energy, 2020-07, Vol.205, p.310-319

2020

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New Heteroleptic Bis-Phenanthroline Copper(I) Complexes with Dipyridophenazine or Imidazole Fused Phenanthroline Ligands: Spectral, Electrochemical, and Quantum Chemical Studies

Inorganic chemistry, 2011-11, Vol.50 (22), p.11309-11322

2011

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New azole antifungals with a fused triazinone scaffold

European journal of medicinal chemistry, 2020-03, Vol.189, p.112082-112082, Article 112082

2020

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Synthesis, photovoltaic performances and TD-DFT modeling of push-pull diacetylide platinum complexes in TiO2 based dye-sensitized solar cells

Dalton transactions : an international journal of inorganic chemistry, 2014-08, Vol.43 (29), p.11233-11242

2014

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A Short and Efficient Approach to Pyrrolo[2,1-a]isoquinoline and Pyrrolo[2,1-a]benzazepine Derivatives

Synthesis (Stuttgart), 2016-03, Vol.48 (10), p.1502-1517

2016

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An Enthalpic Scale of Hydrogen-Bond Basicity. 4. Carbon π Bases, Oxygen Bases, and Miscellaneous Second-Row, Third-Row, and Fourth-Row Bases and a Survey of the 4-Fluorophenol Affinity Scale

Journal of organic chemistry, 2010-06, Vol.75 (12), p.4105-4123

2010

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New D-π-A-conjugated organic sensitizers based on α-pyranylidene donors for dye-sensitized solar cells

Tetrahedron letters, 2017-03, Vol.58 (10), p.995-999

2017

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Improving the rate of the copper-catalyzed Henry reaction by surface plasmon excitation of gold nanoparticles

Catalysis science & technology, 2021-12, Vol.11 (24), p.7875-7885

2021

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Optical signatures of Boron adducts of Oxasmaragdyrin: insights from theory

Molecular physics, 2013-07, Vol.111 (9-11), p.1303-1307

2013

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Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

New Carbazole-Based Sensitizers for p‑Type DSSCs: Impact of the Position of Acceptor Units on Device Performance

TD-DFT Vibronic Couplings in Anthraquinones: From Basis Set and Functional Benchmarks to Applications for Industrial Dyes

A Database of Dispersion-Induction DI, Electrostatic ES, and Hydrogen Bonding α1 and β1 Solvent Parameters and Some Applications to the Multiparameter Correlation Analysis of Solvent Effects

Dye-Sensitized Photoelectrosynthesis Cells for Benzyl Alcohol Oxidation Using a Zinc Porphyrin Sensitizer and TEMPO Catalyst

Intriguing Effects of Halogen Substitution on the Photophysical Properties of 2,9-(Bis)halo-Substituted Phenanthrolinecopper(I) Complexes

Electronic Band Shapes Calculated with Optimally Tuned Range-Separated Hybrid Functionals

Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium‑N‑phenolate Betaine Dye 30 and PCM-TD-DFT Calculations

Solvent polarity scales: determination of new ET(30) values for 84 organic solvents

Hydrogen-Bond Acceptance of Solvents: A 19F Solvatomagnetic β1 Database to Replace Solvatochromic and Solvatovibrational Scales

First application of the HETPHEN concept to new heteroleptic bis(diimine) copper(I) complexes as sensitizers in dye sensitized solar cells

Epoxidation of Electron‐Deficient Alkenes Triggered by Visible‐Light‐Driven Phenol Photooxidation for the Synthesis of Epoxy Dienone Products

Push‐Pull Phenoxazine‐Based Sensitizers for p‐Type DSSCs: Effect of Acceptor Units on Photovoltaic Performance

1‑Oxo‑1H‑phenalene-2,3-dicarbonitrile Heteroaromatic Scaffold: Revised Structure and Mechanistic Studies

Palladium-Catalyzed Direct Arylation of Luminescent Bis-Cyclometalated Iridium(III) Complexes Incorporating C^N- or O^O‑Coordinating Thiophene-Based Ligands: an Efficient Method for Color Tuning

Comparative studies of new pyranylidene-based sensitizers bearing single or double anchoring groups for dye-sensitized solar cells

New Heteroleptic Bis-Phenanthroline Copper(I) Complexes with Dipyridophenazine or Imidazole Fused Phenanthroline Ligands: Spectral, Electrochemical, and Quantum Chemical Studies

New azole antifungals with a fused triazinone scaffold

Synthesis, photovoltaic performances and TD-DFT modeling of push-pull diacetylide platinum complexes in TiO2 based dye-sensitized solar cells

A Short and Efficient Approach to Pyrrolo[2,1-a]isoquinoline and Pyrrolo[2,1-a]benzazepine Derivatives

An Enthalpic Scale of Hydrogen-Bond Basicity. 4. Carbon π Bases, Oxygen Bases, and Miscellaneous Second-Row, Third-Row, and Fourth-Row Bases and a Survey of the 4-Fluorophenol Affinity Scale

New D-π-A-conjugated organic sensitizers based on α-pyranylidene donors for dye-sensitized solar cells

Improving the rate of the copper-catalyzed Henry reaction by surface plasmon excitation of gold nanoparticles

Optical signatures of Boron adducts of Oxasmaragdyrin: insights from theory

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