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The keto-enol tautomerization of ethyl acetoacetate in choline ionic liquids: the role of cation and anion in switching the tautomeric equilibrium

Physical chemistry chemical physics : PCCP, 2021-03, Vol.23 (12), p.7386-7397

2021

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Exploring electron donor and acceptor effects: DFT analysis of ESIPT/GSIPT in 2-(oxazolinyl)-phenols for photophysical and luminophore enhancement

The Journal of chemical physics, 2024-05, Vol.160 (17)

2024

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Pyrene Schiff Base: Photophysics, Aggregation Induced Emission, and Antimicrobial Properties

The journal of physical chemistry. B, 2014-11, Vol.118 (47), p.13573-13581

2014

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Synthesis, density functional theory and sensitization of indole dyes

Materials letters, 2021-01, Vol.283, p.128745, Article 128745

2021

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Pathways of the Extremely Reactive Iron(IV)‐oxido complexes with Tetradentate Bispidine Ligands

Chemistry : a European journal, 2021-08, Vol.27 (44), p.11377-11390

2021

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IoT-enabled dye-sensitized solar cells: an effective embedded tool for monitoring the outdoor device performance

RSC advances, 2020-09, Vol.1 (59), p.35787-35791

2020

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A combined experimental and computational investigation on pyrene based D-π-A dyes

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (9), p.6264-6273

2018

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Synthesis and electronic properties of A3B-thienyl porphyrins: experimental and computational investigations

New journal of chemistry, 2019-01, Vol.43 (3), p.1569-1580

2019

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Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies

Molecules (Basel, Switzerland), 2022-06, Vol.27 (12), p.3962

2022

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New D–D′–A Configured Dye for Efficient Dye-Sensitized Solar Cells

Journal of physical chemistry. C, 2018-10, Vol.122 (39), p.22241-22251

2018

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Unusual intramolecular CH⋯O hydrogen bonding interaction between a sterically bulky amide and uranyl oxygen

Dalton transactions : an international journal of inorganic chemistry, 2017, Vol.46 (48), p.16939-16946

2017

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A Structural and Functional Model for the Tris‐Histidine Motif in Cysteine Dioxygenase

Chemistry : a European journal, 2019-07, Vol.25 (40), p.9540-9547

2019

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Mechanistic Insights on the Formation of High‐Valent MnIII/IV=O Species Using Oxygen as Oxidant: A Theoretical Perspective

Israel journal of chemistry, 2020-10, Vol.60 (10-11), p.973-986

2020

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Quantum mechanical study on complexation phenomenon of pillar[5]arene towards neutral dicyanobutane

Supramolecular chemistry, 2021-11, Vol.33 (11), p.634-646

2021

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Theoretical studies on concerted versus two steps hydrogen atom transfer reaction by non-heme MnIV/IIIO complexes: how important is the oxo ligand basicity in the C–H activation step?

Dalton transactions : an international journal of inorganic chemistry, 2013, Vol.42 (47), p.16518

2013

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Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory

Journal of molecular modeling, 2023-03, Vol.29 (3), p.79-79, Article 79

2023

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Aqueous phase hydrogenation of furfural on Ni/TiO2 catalysts: nature of the support phase steers the product selectivity

Sustainable energy & fuels, 2023-06, Vol.7 (12), p.2861-2872

2023

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A diminutive modification in arylamine electron donors: synthesis, photophysics and solvatochromic analysis--towards the understanding of dye sensitized solar cell performances

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (43), p.28647-28657

2015

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Internet of Things-Enabled Aggregation-Induced Emission Probe for Cu2+ Ions: Comprehensive Investigations and Three-Dimensional Printed Portable Device Design

ACS omega, 2020-12, Vol.5 (50), p.32761-32768

2020

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Pyrene based chemosensor for carbon dioxide gas – Meticulous investigations and digital image based RGB analysis

Sensors and actuators reports, 2020-11, Vol.2 (1), p.100007, Article 100007

2020

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Unveiling the mechanistic landscape of formic acid dehydrogenation catalyzed by Cp∗M(III) catalysts (M = Co or Rh or Ir) with bis(pyrazol-1-yl)methane ligand architecture: A DFT investigation

International journal of hydrogen energy, 2022-06, Vol.47 (51), p.21736-21744

2022

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Role of Anation on the Mechanism of Proton Reduction Involving a Pentapyridine Cobalt Complex: A Theoretical Study

Inorganic chemistry, 2018-07, Vol.57 (14), p.8116-8127

2018

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The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications - A DFT/TDDFT study

Physical chemistry chemical physics : PCCP, 2017-02, Vol.19 (8), p.6153-6163

2017

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Quantum chemical analysis of electronic structure and bonding aspects of choline based ionic liquids

Journal of molecular liquids, 2018-01, Vol.249, p.637-649

2018

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DFT Probe into the Mechanism of Formic Acid Dehydrogenation Catalyzed by CpCo, CpRh, and CpIr Catalysts with 4,4′-Amino-/Alkylamino-Functionalized 2,2′-Bipyridine Ligands

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-11, Vol.125 (43), p.9478-9488

2021

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The keto-enol tautomerization of ethyl acetoacetate in choline ionic liquids: the role of cation and anion in switching the tautomeric equilibrium

Exploring electron donor and acceptor effects: DFT analysis of ESIPT/GSIPT in 2-(oxazolinyl)-phenols for photophysical and luminophore enhancement

Pyrene Schiff Base: Photophysics, Aggregation Induced Emission, and Antimicrobial Properties

Synthesis, density functional theory and sensitization of indole dyes

Pathways of the Extremely Reactive Iron(IV)‐oxido complexes with Tetradentate Bispidine Ligands

IoT-enabled dye-sensitized solar cells: an effective embedded tool for monitoring the outdoor device performance

A combined experimental and computational investigation on pyrene based D-π-A dyes

Synthesis and electronic properties of A3B-thienyl porphyrins: experimental and computational investigations

Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies

New D–D′–A Configured Dye for Efficient Dye-Sensitized Solar Cells

Unusual intramolecular CH⋯O hydrogen bonding interaction between a sterically bulky amide and uranyl oxygen

A Structural and Functional Model for the Tris‐Histidine Motif in Cysteine Dioxygenase

Mechanistic Insights on the Formation of High‐Valent MnIII/IV=O Species Using Oxygen as Oxidant: A Theoretical Perspective

Quantum mechanical study on complexation phenomenon of pillar[5]arene towards neutral dicyanobutane

Theoretical studies on concerted versus two steps hydrogen atom transfer reaction by non-heme MnIV/IIIO complexes: how important is the oxo ligand basicity in the C–H activation step?

Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory

Aqueous phase hydrogenation of furfural on Ni/TiO2 catalysts: nature of the support phase steers the product selectivity

A diminutive modification in arylamine electron donors: synthesis, photophysics and solvatochromic analysis--towards the understanding of dye sensitized solar cell performances

Internet of Things-Enabled Aggregation-Induced Emission Probe for Cu2+ Ions: Comprehensive Investigations and Three-Dimensional Printed Portable Device Design

Pyrene based chemosensor for carbon dioxide gas – Meticulous investigations and digital image based RGB analysis

Unveiling the mechanistic landscape of formic acid dehydrogenation catalyzed by Cp∗M(III) catalysts (M = Co or Rh or Ir) with bis(pyrazol-1-yl)methane ligand architecture: A DFT investigation

Role of Anation on the Mechanism of Proton Reduction Involving a Pentapyridine Cobalt Complex: A Theoretical Study

The role of π-linkers in tuning the optoelectronic properties of triphenylamine derivatives for solar cell applications - A DFT/TDDFT study

Quantum chemical analysis of electronic structure and bonding aspects of choline based ionic liquids

DFT Probe into the Mechanism of Formic Acid Dehydrogenation Catalyzed by CpCo, CpRh, and CpIr Catalysts with 4,4′-Amino-/Alkylamino-Functionalized 2,2′-Bipyridine Ligands

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