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Utilization of doped/undoped graphene quantum dots for ultrasensitive detection of duphaston, a SERS platform

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2021-01, Vol.244, p.118865, Article 118865

2021

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Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2020-01, Vol.224, p.117414, Article 117414

2020

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Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

Journal of molecular modeling, 2021-03, Vol.27 (4), p.113-113, Article 113

2021

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DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

Journal of molecular modeling, 2022-04, Vol.28 (4), p.98-98, Article 98

2022

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Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2022-01, Vol.264, p.120233, Article 120233

2022

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Computational Study of Sorbic Acid Drug Adsorption onto Coronene/Fullerene/Fullerene-Like X12Y12 (X = Al, B and Y = N, P) Nanocages: DFT and Molecular Docking Investigations

Journal of cluster science, 2022-07, Vol.33 (4), p.1809-1819

2022

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Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study

Journal of biomolecular structure & dynamics, 2022-03, Vol.40 (5), p.2316-2326

2022

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Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation

Journal of molecular modeling, 2022-07, Vol.28 (7), p.181-181, Article 181

2022

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Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene

Polycyclic aromatic compounds, 2023-03, Vol.43 (3), p.2219-2232

2023

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Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

Journal of molecular modeling, 2023-08, Vol.29 (8), p.246-246, Article 246

2023

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DFT of 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxamide (OPC) Adsorption, Spectroscopic, Solvent Effect, and SERS Analysis

Journal of molecular liquids, 2022-07, Vol.357, p.119076, Article 119076

2022

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Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations

Journal of molecular modeling, 2021-08, Vol.27 (8), p.217-217, Article 217

2021

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Design of Ultra-Wideband Power Amplifier Based on Extended Resistive Continuous Class B/J Mode

IEEE transactions on circuits and systems. II, Express briefs, 2022-02, Vol.69 (2), p.419-423

2022

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Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (21), p.10952-10961

2022

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Utilization of O/S-doped graphene nanoclusters for ultrasensitive detection of flurane derivatives-DFT investigations

Journal of biomolecular structure & dynamics, 2022-07, Vol.40 (12), p.5320-5327

2022

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Revealing the adsorption nature of disulfiram on metal clusters (Au, Pt, Ag, Pd, Cu, and Ni): DFT analysis, SERS enhancement and sensor properties

Computational and theoretical chemistry, 2024-05, Vol.1235, p.114543, Article 114543

2024

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DFT, SERS-concentration and solvent dependent and docking studies of a bioactive benzenesulfonamide derivative

Journal of molecular structure, 2021-03, Vol.1228, p.129680, Article 129680

2021

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Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities

Journal of biomolecular structure & dynamics, 2021-09, Vol.39 (15), p.5509-5515

2021

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DFT computational study towards investigating psychotropic drugs, promazine and trifluoperazine adsorption on graphene, fullerene and carbon cyclic ring nanoclusters

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2021-02, Vol.246, p.119012, Article 119012

2021

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Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

Journal of molecular modeling, 2023-07, Vol.29 (8), p.264-264, Article 264

2023

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DFT and molecular docking studies of self-assembly of sulfone analogues and graphene

Journal of molecular modeling, 2020-10, Vol.26 (10), p.273-273, Article 273

2020

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SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu3 metal cluster

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2024-05, Vol.313, p.124161, Article 124161

2024

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Cocrystals of pyrazinamide with p-toluenesulfonic and ferulic acids: DFT investigations and molecular docking studies

Journal of molecular structure, 2019-01, Vol.1175, p.916-926

2019

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Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies

Journal of molecular modeling, 2021-06, Vol.27 (6), p.186-186, Article 186

2021

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DFT, molecular docking and SERS (concentration and solvent dependant) investigations of a methylisoxazole derivative with potential antimicrobial activity

Journal of molecular structure, 2021-05, Vol.1232, p.130034, Article 130034

2021

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Utilization of doped/undoped graphene quantum dots for ultrasensitive detection of duphaston, a SERS platform

Exploring the detailed spectroscopic characteristics, chemical and biological activity of two cyanopyrazine-2-carboxamide derivatives using experimental and theoretical tools

Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations

DFT analysis of valproic acid adsorption onto Al12/B12-N12/P12 nanocages with solvent effects

Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity

Computational Study of Sorbic Acid Drug Adsorption onto Coronene/Fullerene/Fullerene-Like X12Y12 (X = Al, B and Y = N, P) Nanocages: DFT and Molecular Docking Investigations

Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene-a DFT study

Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation

Quantum Mechanical Investigation into the Adsorption Pattern of Clomipramine and Methotrimeprazine HCl with Graphene and Fullerene

Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

DFT of 5-Fluoro-2-Oxo-1H-Pyrazine-3-Carboxamide (OPC) Adsorption, Spectroscopic, Solvent Effect, and SERS Analysis

Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations

Design of Ultra-Wideband Power Amplifier Based on Extended Resistive Continuous Class B/J Mode

Investigation of reactive properties, adsorption on fullerene, DFT, molecular dynamics simulation of an anthracene derivative targeting dihydrofolate reductase and human dUTPase

Utilization of O/S-doped graphene nanoclusters for ultrasensitive detection of flurane derivatives-DFT investigations

Revealing the adsorption nature of disulfiram on metal clusters (Au, Pt, Ag, Pd, Cu, and Ni): DFT analysis, SERS enhancement and sensor properties

DFT, SERS-concentration and solvent dependent and docking studies of a bioactive benzenesulfonamide derivative

Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities

DFT computational study towards investigating psychotropic drugs, promazine and trifluoperazine adsorption on graphene, fullerene and carbon cyclic ring nanoclusters

Correction: Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions

DFT and molecular docking studies of self-assembly of sulfone analogues and graphene

SERS analysis, DFT, and solution effects regarding the structural and optical characteristics of folic acid biomolecule adsorbed on a Cu3 metal cluster

Cocrystals of pyrazinamide with p-toluenesulfonic and ferulic acids: DFT investigations and molecular docking studies

Modeling the structural and reactivity properties of hydrazono methyl-4H-chromen-4-one derivatives—wavefunction-dependent properties, molecular docking, and dynamics simulation studies

DFT, molecular docking and SERS (concentration and solvent dependant) investigations of a methylisoxazole derivative with potential antimicrobial activity

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