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Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Scientific reports, 2023-11, Vol.13 (1), p.18856-18856, Article 18856

2023

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Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives

RSC advances, 2021-08, Vol.11 (45), p.28433-28446

2021

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How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-03, Vol.122 (12), p.3107-3114

2018

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Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters

Journal of molecular modeling, 2023-11, Vol.29 (11), p.359-359, Article 359

2023

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A hexagonal Ni 6 cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (32), p.17933-17938

2019

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The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells

International journal of quantum chemistry, 2022-12, Vol.122 (23), p.n/a

2022

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A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations

Journal of molecular modeling, 2024-02, Vol.30 (2), p.43-43, Article 43

2024

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Ethanol Conversion to Butanol over Small Coinage Metal Clusters: An Experimental and Computational Study

Journal of cluster science, 2023-07, Vol.34 (4), p.1735-1743

2023

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Probing the interaction of Ti clusters with isopropanol for ether production: an experimental and computational study

Transition metal chemistry (Weinheim), 2023-08, Vol.48 (4), p.227-235

2023

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Correction: A hexagonal Ni 6 cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (10), p.6010-6010

2020

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Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption: a DFT and QTAIM study

Journal of molecular modeling, 2024-03, Vol.30 (3), p.85-85

2024

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Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Journal of physical organic chemistry, 2022-08, Vol.35 (8), p.n/a

2022

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Theoretical investigation of the structural, optoelectronic, and the application of waste graphene oxide/polymer nanocomposite as a photosensitizer

Materials research express, 2022-06, Vol.9 (6), p.65301

2022

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Guerbet coupling of methanol catalysed by titanium clusters

Chemical physics letters, 2022-09, Vol.802, p.139719, Article 139719

2022

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Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping

Journal of molecular graphics & modelling, 2023-11, Vol.124, p.108551, Article 108551

2023

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Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

Journal of molecular liquids, 2023-11, Vol.390, p.122950, Article 122950

2023

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Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning

Computational materials science, 2021-07, Vol.195, p.110519, Article 110519

2021

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Modeling of photofunctional transition metals (Mn, Re, Ir) complexes towards the effective detection of uric acid (UA) as biomarker for kidney dysfunction

Journal of photochemistry and photobiology. A, Chemistry., 2023-10, Vol.444, p.114942, Article 114942

2023

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Single-atoms (B, P, S, Si) doping of Pt-coordinated graphitic carbon nitride (Pt@g-C3N4) nanostructured as sensors for Buprofezin (BPF) insecticide: Outlook from computational study

Journal of organometallic chemistry, 2023-12, Vol.1002, p.122923, Article 122923

2023

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A hexagonal Ni6 cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

Physical chemistry chemical physics : PCCP, 2019, Vol.21 (32), p.17933-17938

2019

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A joint experimental and theoretical Raman study on the interactions of pyridine adsorbed on chemically pure Ag 18 clusters

Journal of Raman spectroscopy, 2019-10, Vol.50 (10), p.1477-1484

2019

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Correction: A hexagonal Ni cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

Physical chemistry chemical physics : PCCP, 2020-03, Vol.22 (1), p.61-61

2020

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Small gold clusters catalyzing oxidant-free dehydrogenation of glycerol initiated by methene hydrogen atom transfer

Chinese chemical letters, 2019-05, Vol.30 (5), p.1000-1004

2019

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Simulation guided prediction of zeolites for the sorption of selected anions from water: Machine learning predictors for enhanced loading

Journal of molecular liquids, 2022-06, Vol.355, p.118913, Article 118913

2022

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A hexagonal Ni cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

Physical chemistry chemical physics : PCCP, 2019-08, Vol.21 (32), p.17933-17938

2019

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Single-atoms (N, P, S) encapsulation of Ni-doped graphene/PEDOT hybrid materials as sensors for H2S gas applications: intuition from computational study

Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives

How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water?

Mechanism and dynamics of Baeyer–Villiger oxidation of furfural to maleic anhydride in presence of H2O2 and Au clusters

A hexagonal Ni 6 cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

The use of machine learning, density functional theory, and molecular dynamics simulations for the designing and screening of efficient small molecule donors for organic solar cells

A data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations

Ethanol Conversion to Butanol over Small Coinage Metal Clusters: An Experimental and Computational Study

Probing the interaction of Ti clusters with isopropanol for ether production: an experimental and computational study

Correction: A hexagonal Ni 6 cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

Cobalt group transition metals (TM: Co, Rh, Ir) coordination of S-doped porphyrins (TM_S@PPR) as sensors for molecular SO2 gas adsorption: a DFT and QTAIM study

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Theoretical investigation of the structural, optoelectronic, and the application of waste graphene oxide/polymer nanocomposite as a photosensitizer

Guerbet coupling of methanol catalysed by titanium clusters

Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping

Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: Insight from DFT calculations and MD simulation

Role of pore chemistry and topology in the heavy metal sorption by zeolites: From molecular simulation to machine learning

Modeling of photofunctional transition metals (Mn, Re, Ir) complexes towards the effective detection of uric acid (UA) as biomarker for kidney dysfunction

Single-atoms (B, P, S, Si) doping of Pt-coordinated graphitic carbon nitride (Pt@g-C3N4) nanostructured as sensors for Buprofezin (BPF) insecticide: Outlook from computational study

A hexagonal Ni6 cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

A joint experimental and theoretical Raman study on the interactions of pyridine adsorbed on chemically pure Ag 18 clusters

Correction: A hexagonal Ni cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

Small gold clusters catalyzing oxidant-free dehydrogenation of glycerol initiated by methene hydrogen atom transfer

Simulation guided prediction of zeolites for the sorption of selected anions from water: Machine learning predictors for enhanced loading

A hexagonal Ni cluster protected by 2-phenylethanethiol for catalytic conversion of toluene to benzaldehyde

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