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Circularly Polarized Luminescence: A Review of Experimental and Theoretical Aspects

Chirality (New York, N.Y.), 2016-10, Vol.28 (10), p.696-707

2016

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Regulating the fluorescence properties and ESIPT mechanism as well as ring aromaticity of benzothiazole-based derivatives by hetero nitrogen substitution: A TD-DFT study

Journal of molecular structure, 2025-02, Vol.1321, p.139808, Article 139808

2025

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1H, 1, 2, 3- Triazole Tethered imidazole-Isatin conjugates: Synthesis, DFT and optical properties

Journal of molecular structure, 2024-11, Vol.1316, p.138872, Article 138872

2024

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The effect of structural modification of novel D-π-A-π-D molecules on their performance as donors in bulk heterojunction solar cells: Theoretical investigation

Computational and theoretical chemistry, 2024-02, Vol.1232, p.114467, Article 114467

2024

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Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Journal of computational chemistry, 2020-05, Vol.41 (13), p.1242-1251

2020

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Knotted or unknotted? A theoretical quantum protocol for luminescence simulation of metallo-supramolecular knots

Journal of photochemistry and photobiology. A, Chemistry., 2025-01, Vol.458, p.115978, Article 115978

2025

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Few layer graphene/TiO2 anatase (101) composites for photocatalytic applications: Electronic and optical properties from DFT and electrostatic embedding

Applied surface science, 2024-10, Vol.669, Article 160383

2024

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The role of secondary donor in thiophene-based azo dyes for dye-sensitized solar cells and non-linear optics

Journal of photochemistry and photobiology. A, Chemistry., 2024-10, Vol.455, p.115770, Article 115770

2024

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Study of Geometrical, Electronic Structure, Spectral, and NLO Properties of Phenyl‐Based Azo Dyes of Dye Sensitizer for Solar Cells: A Theoretical Study

Crystal research and technology (1979), 2024-05, Vol.59 (5), p.n/a

2024

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Effect of electron-donating and -withdrawing substitutions in naphthoquinone sensitizers: The structure engineering of dyes for DSSCs in Quantum Chemical Study

Chemical physics, 2024-11, Vol.587, p.112439, Article 112439

2024

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Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory

Journal of computational chemistry, 2014-01, Vol.35 (1), p.1-17

2014

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Orthogonal effect of exchange and correlation parameters in density functional theory to compute geometric and spectroscopic quantities

Journal of computational chemistry, 2024-09, Vol.45 (24), p.2071-2079

2024

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Synthesis, structural mechanisms, RDG, biological and pharmaceutical significance of anticancer agent 9H-carbazole attached 4-chlorobenzaldehyde using DFT reckonings

Journal of the Indian Chemical Society, 2024-09, p.101343, Article 101343

2024

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Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite

Journal of computational chemistry, 2024-05, Vol.45 (12), p.834-842

2024

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The photophysics of protonated cytidine and hemiprotonated cytidine base pair: A computational study

Photochemistry and photobiology, 2024-03, Vol.100 (2), p.314-322

2024

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High Quantum Yield Blue Fluorescent Molecule of Hydroxybenzo[c]chromen-6-ones: Synthesis and Fluorescence Characteristics

Journal of molecular structure, 2024-09, p.139962, Article 139962

2024

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Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Journal of computational chemistry, 2021-05, Vol.42 (14), p.970-981

2021

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Spectroscopic, kinetics and molecular structure investigations of acriflavine hydrochloride dye onto thiobarbituric acid nanoblend TD-DFT calculations: Removal of dyes from wastewater applications

Journal of molecular liquids, 2023-09, Vol.386, p.122491, Article 122491

2023

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Synthesis, structural, TD-DFT, and optical characteristics of indole derivatives

Current applied physics, 2023-01, Vol.45, p.86-98

2023

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Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM

Journal of computational chemistry, 2022-09, Vol.43 (24), p.1641-1655

2022

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Experimental and computational studies of two binuclear Co(II) and Ni(II) bis(salamo)‐like complexes

Applied organometallic chemistry, 2023-10, Vol.37 (10), p.n/a

2023

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Electron rich substituted β-carboline derivatives: Synthesis and photophysical properties

Dyes and pigments, 2023-11, Vol.219, p.111640, Article 111640

2023

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Synthesis, characterization, TD‐DFT, molecular docking, biological applications, and solvatochromic studies of some new metal complexes derived from semicarbazone of pyrano[3,2‐c]quinoline‐3‐carboxaldehyde

Applied organometallic chemistry, 2023-08, Vol.37 (8), p.n/a

2023

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Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells

Optical materials, 2022-01, Vol.123, p.111907, Article 111907

2022

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Tailoring Ti3C2 MXene into Ti3C2Tx, Tx = NO and alloying with M = Al, Ga, In, Tl into MTi3C2NO as electrode materials for super-capacitor devices: Perspective from first-principles density functional theory

The Journal of physics and chemistry of solids, 2023-10, Vol.181, p.111468, Article 111468

2023

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Circularly Polarized Luminescence: A Review of Experimental and Theoretical Aspects

Regulating the fluorescence properties and ESIPT mechanism as well as ring aromaticity of benzothiazole-based derivatives by hetero nitrogen substitution: A TD-DFT study

1H, 1, 2, 3- Triazole Tethered imidazole-Isatin conjugates: Synthesis, DFT and optical properties

The effect of structural modification of novel D-π-A-π-D molecules on their performance as donors in bulk heterojunction solar cells: Theoretical investigation

Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states

Knotted or unknotted? A theoretical quantum protocol for luminescence simulation of metallo-supramolecular knots

Few layer graphene/TiO2 anatase (101) composites for photocatalytic applications: Electronic and optical properties from DFT and electrostatic embedding

The role of secondary donor in thiophene-based azo dyes for dye-sensitized solar cells and non-linear optics

Study of Geometrical, Electronic Structure, Spectral, and NLO Properties of Phenyl‐Based Azo Dyes of Dye Sensitizer for Solar Cells: A Theoretical Study

Effect of electron-donating and -withdrawing substitutions in naphthoquinone sensitizers: The structure engineering of dyes for DSSCs in Quantum Chemical Study

Geometrical and optical benchmarking of copper guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory

Orthogonal effect of exchange and correlation parameters in density functional theory to compute geometric and spectroscopic quantities

Synthesis, structural mechanisms, RDG, biological and pharmaceutical significance of anticancer agent 9H-carbazole attached 4-chlorobenzaldehyde using DFT reckonings

Modeling the polychromism of oxide minerals: The case of alexandrite and cordierite

The photophysics of protonated cytidine and hemiprotonated cytidine base pair: A computational study

High Quantum Yield Blue Fluorescent Molecule of Hydroxybenzo[c]chromen-6-ones: Synthesis and Fluorescence Characteristics

Assessing challenging intra‐ and inter‐molecular charge‐transfer excitations energies with double‐hybrid density functionals

Spectroscopic, kinetics and molecular structure investigations of acriflavine hydrochloride dye onto thiobarbituric acid nanoblend TD-DFT calculations: Removal of dyes from wastewater applications

Synthesis, structural, TD-DFT, and optical characteristics of indole derivatives

Automatized protocol and interface to simulate QM/MM time‐resolved transient absorption at TD‐DFT level with COBRAMM

Experimental and computational studies of two binuclear Co(II) and Ni(II) bis(salamo)‐like complexes

Electron rich substituted β-carboline derivatives: Synthesis and photophysical properties

Synthesis, characterization, TD‐DFT, molecular docking, biological applications, and solvatochromic studies of some new metal complexes derived from semicarbazone of pyrano[3,2‐c]quinoline‐3‐carboxaldehyde

Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells

Tailoring Ti3C2 MXene into Ti3C2Tx, Tx = NO and alloying with M = Al, Ga, In, Tl into MTi3C2NO as electrode materials for super-capacitor devices: Perspective from first-principles density functional theory

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