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In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2

Journal of biomolecular structure & dynamics, 2021-07, Vol.39 (10), p.3747-3759

2021

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Optoelectronic and charge‐transport properties of truxene, isotruxene, and its heteroatomic (N, O, Si, and S) analogs: A DFT study

Journal of physical organic chemistry, 2019-06, Vol.32 (6), p.n/a

2019

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Impact of replacement of the central benzene ring in anthracene by a heterocyclic ring on electronic excitations and reorganization energies in anthratetrathiophene molecules

Journal of the Chinese Chemical Society (Taipei), 2018-08, Vol.65 (8), p.918-924

2018

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Density functional theory and time‐dependent density functional theory studies on optoelectronic properties of fused heterocycles with cyclooctatetraene

Bulletin of the Korean Chemical Society, 2022, 43(7), , pp.990-998

2022

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Redox-Gated Tristable Molecular Brakes of Geared Rotation

Journal of organic chemistry, 2017-05, Vol.82 (10), p.5354-5366

2017

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The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach

Journal of molecular graphics & modelling, 2023-09, Vol.123, p.108512-108512, Article 108512

2023

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3-Sulphinyl-5-Amino-1H-1,2,4-Triazoles as Inhibitors of Copper Corrosion

Applied sciences, 2019-11, Vol.9 (22), p.4882

2019

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Photomineralization of urban stormwater under visible light irradiation by using new tellurium-based defect pyrochlores

Sustainable Chemistry for the Environment, 2024-03, Vol.5, p.100080, Article 100080

2024

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Synthesis and Characterization of New Tetradentate N2O2-Based Schiff’s Base Cu (II) Complexes for Dye Photodegradation

Photochem, 2023-06, Vol.3 (2), p.274-287

2023

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Identification of potential human COX-2 inhibitors using computational modeling and molecular dynamics simulations

Journal of molecular structure, 2020-09, Vol.1216, p.128271, Article 128271

2020

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Optical and charge transport properties of chalcogen (O, S and Se) based acene molecules

Journal of molecular structure, 2020-03, Vol.1203, p.127397, Article 127397

2020

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Influence of internal acceptor and thiophene based π-spacer in D-A-π-A system on photophysical and charge transport properties for efficient DSSCs: A DFT insight

Solar energy, 2020-10, Vol.209, p.194-205

2020

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Identification of potential inhibitors for Hematopoietic Prostaglandin D2 synthase: Computational modeling and molecular dynamics simulations

Journal of molecular structure, 2022-07, Vol.1259, p.132704, Article 132704

2022

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Benzotrifuran based organic molecules for optoelectronic and charge transport properties for organic electronic devices

Journal of the Chinese Chemical Society (Taipei), 2024-07, Vol.71 (7), p.643-650

2024

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Coronene-embedded 'super' coumarins

Chemical communications (Cambridge, England), 2022-01, Vol.58 (3), p.431-434

2022

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Corrosion of α-Brass in Solutions Containing Chloride Ions and 3-Mercaptoalkyl-5-amino-1H-1,2,4-triazoles

Applied sciences, 2019-07, Vol.9 (14), p.2821

2019

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In silico structural anatomization of spleen tyrosine kinase inhibitors: Pharmacophore modeling, 3D QSAR analysis and molecular docking studies

Journal of molecular structure, 2019-08, Vol.1189, p.102-111

2019

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Impact of internal (donor/acceptor) moieties and π-spacer in triphenylamine-based dyes for DSSCs

Journal of photochemistry and photobiology. A, Chemistry., 2022-04, Vol.426, p.113738, Article 113738

2022

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Enhanced charge transport properties in heteroatomic (NH, O, Se) analogs of benzotrithiophene (BTT) isomers: a DFT insight

Molecular simulation, 2020-05, Vol.46 (7), p.548-556

2020

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Novel variants of the multicomponent reaction for the synthesis of 1,2,4-triazolo[1,5-а]pyrimidines and pyrido[3,4-е][1,2,4]triazolo[1,5-а]pyrimidines

Chemistry of heterocyclic compounds (New York, N.Y. 1965), 2020-08, Vol.56 (8), p.1054-1061

2020

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Optoelectronic properties of benzotrithiophene isomers: A density functional theory study

Journal of the Chinese Chemical Society (Taipei), 2019-08, Vol.66 (8), p.891-898

2019

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A Coumarin-Benzothiazole Derivative as a FRET-Based Chemosensor of Adenosine 5′-Triphosphate

Chemosensors, 2019-09, Vol.7 (3), p.34

2019

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Effect of π-Bridge in D–π–A Architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach

Journal of computational biophysics and chemistry, 2023-12, Vol.22 (8), p.983-996

2023

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Light-Gated Molecular Brakes Based on Pentiptycene-Incorporated Azobenzenes

Chemistry, an Asian journal, 2015-04, Vol.10 (4), p.989-997

2015

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A comparative computational study of C N and C C bonding visible to NIR absorbing croconines

Journal of molecular structure, 2018-03, Vol.1155, p.561-567

2018

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In-silico strategies for probing chloroquine based inhibitors against SARS-CoV-2

Optoelectronic and charge‐transport properties of truxene, isotruxene, and its heteroatomic (N, O, Si, and S) analogs: A DFT study

Impact of replacement of the central benzene ring in anthracene by a heterocyclic ring on electronic excitations and reorganization energies in anthratetrathiophene molecules

Density functional theory and time‐dependent density functional theory studies on optoelectronic properties of fused heterocycles with cyclooctatetraene

Redox-Gated Tristable Molecular Brakes of Geared Rotation

The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach

3-Sulphinyl-5-Amino-1H-1,2,4-Triazoles as Inhibitors of Copper Corrosion

Photomineralization of urban stormwater under visible light irradiation by using new tellurium-based defect pyrochlores

Synthesis and Characterization of New Tetradentate N2O2-Based Schiff’s Base Cu (II) Complexes for Dye Photodegradation

Identification of potential human COX-2 inhibitors using computational modeling and molecular dynamics simulations

Optical and charge transport properties of chalcogen (O, S and Se) based acene molecules

Influence of internal acceptor and thiophene based π-spacer in D-A-π-A system on photophysical and charge transport properties for efficient DSSCs: A DFT insight

Identification of potential inhibitors for Hematopoietic Prostaglandin D2 synthase: Computational modeling and molecular dynamics simulations

Benzotrifuran based organic molecules for optoelectronic and charge transport properties for organic electronic devices

Coronene-embedded 'super' coumarins

Corrosion of α-Brass in Solutions Containing Chloride Ions and 3-Mercaptoalkyl-5-amino-1H-1,2,4-triazoles

In silico structural anatomization of spleen tyrosine kinase inhibitors: Pharmacophore modeling, 3D QSAR analysis and molecular docking studies

Impact of internal (donor/acceptor) moieties and π-spacer in triphenylamine-based dyes for DSSCs

Enhanced charge transport properties in heteroatomic (NH, O, Se) analogs of benzotrithiophene (BTT) isomers: a DFT insight

Novel variants of the multicomponent reaction for the synthesis of 1,2,4-triazolo[1,5-а]pyrimidines and pyrido[3,4-е][1,2,4]triazolo[1,5-а]pyrimidines

Optoelectronic properties of benzotrithiophene isomers: A density functional theory study

A Coumarin-Benzothiazole Derivative as a FRET-Based Chemosensor of Adenosine 5′-Triphosphate

Effect of π-Bridge in D–π–A Architecture and Adsorption of Phenothiazine Dyes on TiO2 Nanocrystalline for Dye-Sensitized Solar Cells: A DFT Approach

Light-Gated Molecular Brakes Based on Pentiptycene-Incorporated Azobenzenes

A comparative computational study of C N and C C bonding visible to NIR absorbing croconines

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