Rajeev Ahuja
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View article: Time-dependent solvothermal synthesis of melamine cyanurate and melamine diborate: experimental and theoretical insights
Time-dependent solvothermal synthesis of melamine cyanurate and melamine diborate: experimental and theoretical insights Open
This study introduces a time-dependent solvothermal synthesis of hydrogen-bonded melamine cyanurate and melamine diborate at 180 °C, offering precise control over their framework compositions and structures through reaction time.
View article: Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion
Regulating lower hubbard band for tandem electrocatalytic lithium polysulfides conversion Open
View article: Design of planar 2D semiconductors incorporating sp²-hybridized group 13 metals with boron, carbon, and nitrogen
Design of planar 2D semiconductors incorporating sp²-hybridized group 13 metals with boron, carbon, and nitrogen Open
View article: Surface charge effects on Sr‐hydroxyapatite degradation in water solution: Surface and penetration diffusion
Surface charge effects on Sr‐hydroxyapatite degradation in water solution: Surface and penetration diffusion Open
Hydroxyapatite (HAP) can serve as a critical permeable reactive barrier for the in situ remediation of 90 Sr radionuclides from groundwater through promoting co‐precipitation. The Sr 2+ leaching associated with the structural degradation o…
View article: Designing a sensor based on a <i>π</i>-conjugated 6-membered boron ring and its properties
Designing a sensor based on a <i>π</i>-conjugated 6-membered boron ring and its properties Open
Planar -conjugated borides not only attract fundamental interests in bonding chemistry, but also offers wide-ranging applications in catalysis, bioimaging, and biosensing. To stabilize -conjugated B6 rings without out-of-plane bonding, we …
View article: Prediction of permeability of amended soil using ensembled artificial intelligence models
Prediction of permeability of amended soil using ensembled artificial intelligence models Open
Soil permeability is a critical parameter that dictates the movement of water through soil, and it impacts processes such as seepage, erosion, slope stability, foundation design, groundwater contamination, and various engineering applicati…
View article: Harnessing the Efficiency of Twin Boron Nitride and Graphene Monolayers for Anticancer Drug Delivery: Insights from DFT
Harnessing the Efficiency of Twin Boron Nitride and Graphene Monolayers for Anticancer Drug Delivery: Insights from DFT Open
An extensive amount of research has been focused on the development of state-of-the-art methodologies for drug administration. In this study, we have utilized density functional theory (DFT) for assessing the ability of a Twin monolayer of…
View article: Predicting Working Poor and Total Employment in Kenya In-Line with Sdg Norms
Predicting Working Poor and Total Employment in Kenya In-Line with Sdg Norms Open
View article: Design of Planar 2d Semiconductors Incorporating Sp2-Hybridized Group Iii-A Metals with Boron, Carbon, and Nitrogen
Design of Planar 2d Semiconductors Incorporating Sp2-Hybridized Group Iii-A Metals with Boron, Carbon, and Nitrogen Open
View article: On the origin of spontaneous electrical oscillations in a minimal peptide assembly
On the origin of spontaneous electrical oscillations in a minimal peptide assembly Open
View article: Mixed functionalization as a pathway to induce superconductivity in MXenes: vanadium and niobium carbide
Mixed functionalization as a pathway to induce superconductivity in MXenes: vanadium and niobium carbide Open
Mixed functionalization provides a powerful route to induce superconductivity in MXenes by enhancing electron–phonon coupling strength.
View article: Topological and Superconducting States in Monolayer CrH2
Topological and Superconducting States in Monolayer CrH2 Open
View article: Photo-assisted uranium extraction based on heterogeneous catalysts
Photo-assisted uranium extraction based on heterogeneous catalysts Open
View article: Molecule-Level Multiscale Design of Nonflammable Gel Polymer Electrolyte to Build Stable SEI/CEI for Lithium Metal Battery
Molecule-Level Multiscale Design of Nonflammable Gel Polymer Electrolyte to Build Stable SEI/CEI for Lithium Metal Battery Open
View article: Burn injuries in clinical practice: Principles and management for general physicians
Burn injuries in clinical practice: Principles and management for general physicians Open
Burn injuries, although largely preventable, continue to pose a significant global health burden and substantially contribute to morbidity and mortality. This study emphasises the pivotal role of timely and effective burn care in mitigatin…
View article: Novel hard and unusual superconducting monoclinic phase of FeB2C2: An <i>ab initio</i> evolutionary study
Novel hard and unusual superconducting monoclinic phase of FeB2C2: An <i>ab initio</i> evolutionary study Open
This study focuses on conducting an ab initio evolutionary investigation to search for stable polymorphs of iron diborocarbides with the formula FeB2C2. We also examined other forms of C contents, including FeB3C and FeBC3. Our findings re…
View article: Enhancement of superconductivity in Zr<sub>2</sub>S<sub>2</sub>C arising from phonon softening on transition from bulk to monolayer
Enhancement of superconductivity in Zr<sub>2</sub>S<sub>2</sub>C arising from phonon softening on transition from bulk to monolayer Open
We report a new compound, Zr 2 S 2 C, belonging to the transition metal carbo-chalcogenide (TMCC) family. Through first-principles calculations, our analysis of phonon dispersion spectra indicates that the compound is dynamically stable in…
View article: Investigation of the adsorption behaviour of toxic heavy metals and bacteria on two allotropes of low dimensional boron nitride: Implications for detection and elimination
Investigation of the adsorption behaviour of toxic heavy metals and bacteria on two allotropes of low dimensional boron nitride: Implications for detection and elimination Open
In this research, the focus was on two 2D allotropes of boron nitride (BN), specifically Haeck-BN and Twin-BN. They exhibit unique structural and electronic characteristics, making them suitable for sensing applications. High surface area …
View article: Efficient Elimination of Toxic Heavy Elements and Bacteria by Low Dimensional Boron Nitride Siblings: Next-Generation Environmental Guardians
Efficient Elimination of Toxic Heavy Elements and Bacteria by Low Dimensional Boron Nitride Siblings: Next-Generation Environmental Guardians Open
In the present investigation, we explored the properties of two recently predicted two-dimensional (2D) allotropes of boron nitride (BN), namely Haeck-BN and Twin-BN. These allotropes exhibit intriguing structural and electronic characteri…
View article: Remarkable enhancement of the adsorption and diffusion performance of alkali ions in two-dimensional (2D) transition metal oxide monolayers via Ru-doping
Remarkable enhancement of the adsorption and diffusion performance of alkali ions in two-dimensional (2D) transition metal oxide monolayers via Ru-doping Open
View article: Detection of type-Ⅱ diabetes using graphene-based biosensors
Detection of type-Ⅱ diabetes using graphene-based biosensors Open
Diabetes is a global pandemic that increases the risk of various health complications, including heart attacks, renal failure, blindness, stroke, and peripheral neuropathy. Type-2 diabetes (T2D) results from an imbalance in lipid and gluco…
View article: Introduction to Photocatalytic Materials for Clean Energy, Renewable Chemicals production, and Sustainable Catalysis
Introduction to Photocatalytic Materials for Clean Energy, Renewable Chemicals production, and Sustainable Catalysis Open
Professor Rajeev Ahuja & Professor Rajendra Srivastava introduce the Nanoscale Advances themed collection on Photocatalytic Materials for Clean Energy, Renewable Chemicals production, and Sustainable Catalysis.
View article: Electron Beam Irradiation-Induced Atomically Thin Domes of Two-Dimensional Materials
Electron Beam Irradiation-Induced Atomically Thin Domes of Two-Dimensional Materials Open
View article: Response of 90sr Precipitated into Sr5(Po4)3oh and Srhpo4 Phases: New Insights into the Phase Evolution During Grain Growth and the Chemical Stability
Response of 90sr Precipitated into Sr5(Po4)3oh and Srhpo4 Phases: New Insights into the Phase Evolution During Grain Growth and the Chemical Stability Open
View article: Design Flexible Luh3 Monolayer as an Efficient Water-Splitting Photocatalyst Across a Broad Light Spectrum
Design Flexible Luh3 Monolayer as an Efficient Water-Splitting Photocatalyst Across a Broad Light Spectrum Open
View article: Strong electron-phonon coupling and predicted high superconducting transition temperature of MXenesrevealed in 2H-Mo2N under biaxial stress
Strong electron-phonon coupling and predicted high superconducting transition temperature of MXenesrevealed in 2H-Mo2N under biaxial stress Open
Superconducting Mo-based MXenes have been intensively investigated due to their superior Tc values compared with other MXenes. This work reports the unexpectedly strong electron-phonon coupling (EPC) and the highest Tc record (≈ 38 K) amon…
View article: Anisotropic properties of two-dimensional (2D) tin dihalide (SnX<sub>2</sub>, X = Cl, Br, I) monolayer binary materials
Anisotropic properties of two-dimensional (2D) tin dihalide (SnX<sub>2</sub>, X = Cl, Br, I) monolayer binary materials Open
This paper investigated the electronic properties and photoresponse of two-dimensional SnX 2 (X = Cl, Br, I) monolayer binary materials using computational techniques. The calculated band structure and density of states indicate that these…
View article: Phonon-mediated superconductivity in $${\text{Mg}}_{{1 - x}} {\text{Mo}}_{x} {\text{B}}_{2}$$ compounds: a crystal prediction via cluster expansion and particle-swarm optimization
Phonon-mediated superconductivity in $${\text{Mg}}_{{1 - x}} {\text{Mo}}_{x} {\text{B}}_{2}$$ compounds: a crystal prediction via cluster expansion and particle-swarm optimization Open
View article: Exploring A‐Site Cation Variations in Dion–Jacobson Two‐Dimensional Halide Perovskites for Enhanced Solar Cell Applications: A Density Functional Theory Study
Exploring A‐Site Cation Variations in Dion–Jacobson Two‐Dimensional Halide Perovskites for Enhanced Solar Cell Applications: A Density Functional Theory Study Open
The exceptional photophysical and electronic properties of 2D hybrid perovskites possess potential applications in the field of solar energy harvesting. The present work focuses on the two systems, exhibiting the Dion–Jacobson phase of 2D …
View article: Mechanical, electronic and thermodynamic properties of crystalline molecular hydrogen at high pressure
Mechanical, electronic and thermodynamic properties of crystalline molecular hydrogen at high pressure Open
Solid molecular hydrogen exhibits a rich variety of unique properties, including insulator-to-metal transition. However, the specific structure of phase III remains unclear. Experimental evidence suggests high-pressure hydrogen shows a hex…