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Carbon dioxide adsorption and activation on ionic liquid decorated Au(111) surface: A DFT study

Chemosphere (Oxford), 2022-01, Vol.286, p.131612-131612, Article 131612

2022

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Microhydration of small protonated polyaromatic hydrocarbons: a first principles study

Physical chemistry chemical physics : PCCP, 2024-06, Vol.26 (25), p.17489-1753

2024

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Formation of Eigen or Zundel Features at Protonated Water Cluster–Aromatic Interfaces

Chemphyschem, 2023-08, Vol.24 (16), p.e202300267-n/a

2023

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Density Functional Theory Studies on Zeolitic Imidazolate Framework‑8 and Ionic Liquid-Based Composite Materials

ACS omega, 2019-12, Vol.4 (27), p.22655-22666

2019

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Novel SeS2-loaded Co MOF with Au@PANI comprised electroanalytical molecularly imprinted polymer-based disposable sensor for patulin mycotoxin

Biosensors & bioelectronics, 2021-09, Vol.187, p.113302-113302, Article 113302

2021

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Twisted Eigen Can Induce Proton Transfer at a Hydrophobic–Hydrophilic Interface

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-04, Vol.124 (17), p.3364-3373

2020

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Simultaneous interaction of graphene nanoflakes with cations and anions: A cooperativity study

Computational and theoretical chemistry, 2022-03, Vol.1209, p.113601, Article 113601

2022

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Cover Feature: Formation of Eigen or Zundel Features at Protonated Water Cluster–Aromatic Interfaces (ChemPhysChem 16/2023)

Chemphyschem, 2023-08, Vol.24 (16), p.n/a

2023

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Benchmark studies on protonated benzene (BZH+) and water (Wn, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods

Theoretical chemistry accounts, 2020-09, Vol.139 (9), Article 147

2020

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In silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease

Molecular simulation, 2023-01, Vol.49 (2), p.175-185

2023

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Mechanistic study of the [2+2] cycloaddition reaction of cyclohexenone and its derivatives with vinyl acetate

Theoretical chemistry accounts, 2020, Vol.139 (2), Article 19

2020

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Adsorption of ionic liquids on carbonaceous surfaces: The effect of curvature on selective anion⋯π and cation⋯π interactions

Applied surface science, 2019-11, Vol.495, p.143538, Article 143538

2019

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Cyclo[18]carbon‐A new class of electron acceptor for organic solar cells applications

Journal of molecular structure, 2023-01, Vol.1271, p.134025, Article 134025

2023

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Experimental insights and DFT analysis of metal-free DNA nanocatalyst with enhanced hydrogen evolution via phosphate-mediated proton acceptance

International journal of hydrogen energy, 2024-01, Vol.51, p.1558-1576

2024

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Ferrocene conjugated donor-π-acceptor malononitrile dimer: Synthesis, theoretical calculations, electrochemical, optical and nonlinear optical studies

Journal of molecular structure, 2020-02, Vol.1202, p.127302, Article 127302

2020

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Carbon dioxide adsorption and activation on ionic liquid decorated Au(111) surface: A DFT study

Microhydration of small protonated polyaromatic hydrocarbons: a first principles study

Formation of Eigen or Zundel Features at Protonated Water Cluster–Aromatic Interfaces

Density Functional Theory Studies on Zeolitic Imidazolate Framework‑8 and Ionic Liquid-Based Composite Materials

Novel SeS2-loaded Co MOF with Au@PANI comprised electroanalytical molecularly imprinted polymer-based disposable sensor for patulin mycotoxin

Twisted Eigen Can Induce Proton Transfer at a Hydrophobic–Hydrophilic Interface

Simultaneous interaction of graphene nanoflakes with cations and anions: A cooperativity study

Cover Feature: Formation of Eigen or Zundel Features at Protonated Water Cluster–Aromatic Interfaces (ChemPhysChem 16/2023)

Benchmark studies on protonated benzene (BZH+) and water (Wn, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods

In silico screening of potential antiviral inhibitors against SARS-CoV-2 main protease

Mechanistic study of the [2+2] cycloaddition reaction of cyclohexenone and its derivatives with vinyl acetate

Adsorption of ionic liquids on carbonaceous surfaces: The effect of curvature on selective anion⋯π and cation⋯π interactions

Cyclo[18]carbon‐A new class of electron acceptor for organic solar cells applications

Experimental insights and DFT analysis of metal-free DNA nanocatalyst with enhanced hydrogen evolution via phosphate-mediated proton acceptance

Ferrocene conjugated donor-π-acceptor malononitrile dimer: Synthesis, theoretical calculations, electrochemical, optical and nonlinear optical studies

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