Jayant K. Singh
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View article: Digital Surfactant
Digital Surfactant Open
Surfactants play an important role in determining the cleaning performance and stability of detergents. However, the design of new surfactants using traditional methods is often time-consuming, complex, and largely based on trial and error…
View article: Shear-induced diffusivity in supercooled liquids
Shear-induced diffusivity in supercooled liquids Open
The Taylor–Aris theory of shear diffusion predicts that the effective diffusivity of a tracer molecule in a sheared liquid is enhanced by a term quadratic in the shear rate. In sheared supercooled liquids, instead, the observed enhancement…
View article: A Generalized Framework for Data‐Efficient and Extrapolative Materials Discovery for Gas Separation
A Generalized Framework for Data‐Efficient and Extrapolative Materials Discovery for Gas Separation Open
Supervised machine learning (SML) has woven itself into the very fabric of material discovery, as it offers computationally cheaper ways of correlating the structure of a material with its properties, which, in SML's absence, would require…
View article: Unusual one dimensional cascade effect in the thermal and photo-induced switching of azobenzene derivatives on a graphite surface
Unusual one dimensional cascade effect in the thermal and photo-induced switching of azobenzene derivatives on a graphite surface Open
Harnessing cooperative switching opens possibilities for engineering the responses of molecular films to external triggers and provides opportunities to control the directionality of switching/reactions and design novel nanostructures.
View article: Comparative Analysis of Lipid Nanoparticles in Pfizer-BioNTech and Moderna COVID-19 Vaccines: Insights from Molecular Dynamics Simulations
Comparative Analysis of Lipid Nanoparticles in Pfizer-BioNTech and Moderna COVID-19 Vaccines: Insights from Molecular Dynamics Simulations Open
COVID-19 vaccines, such as Pfizer-BioNTech’s BNT162b and Moderna’s mRNA-1273, have demonstrated robust efficacy. However, direct comparisons of their delivery vehicles remain limited. Notably, BNT162b requires storage at -80°C, while mRNA-…
View article: <i>In Silico</i>Engineering of Stable siRNA Lipid Nanoparticles: Exploring the Impact of Ionizable Lipid Concentrations for Enhanced Formulation Stability
<i>In Silico</i>Engineering of Stable siRNA Lipid Nanoparticles: Exploring the Impact of Ionizable Lipid Concentrations for Enhanced Formulation Stability Open
Lipid nanoparticles (LNPs) are crucial in advancing the delivery of RNA-based therapeutics within the domain of gene therapy. A comprehensive understanding of their formation and stability is critical for optimizing the clinical efficacy o…
View article: Phytotoxic Effect and the Efficiency of Different Herbicides and Nitrogen Levels on Weed Control in Wheat Crop
Phytotoxic Effect and the Efficiency of Different Herbicides and Nitrogen Levels on Weed Control in Wheat Crop Open
A field experiment was carried out during the winter (rabi) season of 2018–19 at the Agricultural Research Farm, Banaras Hindu University, Varanasi, to evaluate the impact of herbicides and nitrogen levels on phytotoxic effect and the effi…
View article: Herbicidal and Nitrogen Efficacy on Weed Management in Wheat Fields of Eastern Uttar Pradesh, India
Herbicidal and Nitrogen Efficacy on Weed Management in Wheat Fields of Eastern Uttar Pradesh, India Open
Weeds can significantly affect crop yield and nutrient uptake, making effective management crucial in wheat fields. This study, conducted during the winter (Rabi) season of 2018-19 at the Agricultural Research Farm of Banaras Hindu Univers…
View article: Catalysis in the digital age: Unlocking the power of data with machine learning
Catalysis in the digital age: Unlocking the power of data with machine learning Open
The design and discovery of new and improved catalysts are driving forces for accelerating scientific and technological innovations in the fields of energy conversion, environmental remediation, and chemical industry. Recently, the use of …
View article: A bibliometric analysis of financial technology: unveiling the landscape of a rapidly evolving field
A bibliometric analysis of financial technology: unveiling the landscape of a rapidly evolving field Open
Technology is paving innovative ways to provide financial services and improve the efficiency of financial systems. Since it is a dynamic field of research, it is important to look back on the ever-changing field of financial technology. T…
View article: Shear-induced diffusivity in supercooled liquids
Shear-induced diffusivity in supercooled liquids Open
The Taylor-Aris theory of shear diffusion predicts that the effective diffusivity of a tracer molecule in a sheared liquid is enhanced by a term quadratic in the shear rate. In sheared supercooled liquids, instead, the observed enhancement…
View article: Angina Bullosa Hemorrhagica: A Rare Presentation of Oral Bleeding
Angina Bullosa Hemorrhagica: A Rare Presentation of Oral Bleeding Open
Angina bullosa hemorrhagica (ABH) is a rare condition seen in the oral cavity which is characterized by the presence of single or multiple blood-filled cavities which are generally not associated with any other systemic illness or conditio…
View article: Effect of Crop Establishment Methods and Irrigation Scheduling on Growth and Soil Nutrient Status of Wheat
Effect of Crop Establishment Methods and Irrigation Scheduling on Growth and Soil Nutrient Status of Wheat Open
This split-plot experiment conducted during the rabi seasons of 2020-21 and 2021-22 at the Agricultural Research Farm, Institute of Agricultural Sciences, Banaras Hindu University, Varanasi, delved into the intricate relationships between …
View article: CCDC 2260842: Experimental Crystal Structure Determination
CCDC 2260842: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Machine Learning-Driven Discovery of Key Descriptors for CO<sub>2</sub>Activation over Two-Dimensional Transition Metal Carbides and Nitrides
Machine Learning-Driven Discovery of Key Descriptors for CO<sub>2</sub>Activation over Two-Dimensional Transition Metal Carbides and Nitrides Open
Fusing high-throughput quantum mechanical screening techniques with modern artificial intelligence strategies is among the most fundamental ─yet revolutionary─ science activities, capable of opening new horizons in catalyst discovery. Here…
View article: Identification of Kinase inhibitors as PINK1 activators for the treatment of Parkinson’s Disease
Identification of Kinase inhibitors as PINK1 activators for the treatment of Parkinson’s Disease Open
Mutations in PINK1 kinase are known to be responsible for the early-onset of Parkinson's disease. The protein resides on the outer-membrane of healthy mitochondria, and acts as a quality controller by regulating and maintaining dysfunction…
View article: Predicting Future Urban Growth in Bhopal, India using Artificial Intelligence based Modelling
Predicting Future Urban Growth in Bhopal, India using Artificial Intelligence based Modelling Open
Urbanization is happening at a very fast rate, especially in developing countries like India. Urbanization is a challenge if not managed properly but an opportunity if it is planned and foreseen beforehand. Hence, predicting the urbanizati…
View article: Fusing machine learning strategy with density functional theory to hasten the discovery of MXenes for hydrogen generation
Fusing machine learning strategy with density functional theory to hasten the discovery of MXenes for hydrogen generation Open
The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical approaches. To this end, we esta…
View article: MXenes4HER
MXenes4HER Open
The development of low-cost and highly-efficient pathways to produce renewable energy resources has been one of the top priorities in the science community. To that end, the holistic evaluation and the breathtaking success of MXenes have g…
View article: Accelerating the Discovery of g-C$_3$N$_4$-Supported Single Atom Catalysts for Hydrogen Evolution Reaction: A Combined DFT and Machine Learning Strategy
Accelerating the Discovery of g-C$_3$N$_4$-Supported Single Atom Catalysts for Hydrogen Evolution Reaction: A Combined DFT and Machine Learning Strategy Open
Two-dimensional materials supported by single atom catalysis (SACs) are foreseen to replace platinum for large-scale industrial scalability of sustainable hydrogen generation. Here, a series of metal (Al, Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn)…
View article: Cardiac Complications in Marfan Syndrome: A Review
Cardiac Complications in Marfan Syndrome: A Review Open
Marfan syndrome (MFS) is a rare inherited disorder of the connective tissue with an autosomal dominant mode of inheritance which happens as a result of a mutation in the fibrillin-1 (FBN1) gene located on chromosome 15q21.1. This mu…
View article: Updated greenhouse gas inventory estimates for Indian underground coal mining based on the 2019 IPCC refinements
Updated greenhouse gas inventory estimates for Indian underground coal mining based on the 2019 IPCC refinements Open
View article: Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS <scp>‐CoV</scp> ‐2 pathway
Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS <span>‐CoV</span> ‐2 pathway Open
The emergence of pandemic situations originated from severe acute respiratory syndrome (SARS)‐CoV‐2 and its new variants created worldwide medical emergencies. Due to the non‐availability of efficient drugs and vaccines at these emergency …
View article: Non-Equilibrium Initial Condition for Improving the Switching Probability in Azobenzene Derivatives on Surface
Non-Equilibrium Initial Condition for Improving the Switching Probability in Azobenzene Derivatives on Surface Open
View article: Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway
Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway Open
The emergence of pandemic situations originated from SARS-CoV-2 and its new variants created worldwide medical emergencies. Due to the non-availability of efficient drugs and vaccines, hundreds of thousands of people succumbed to death int…
View article: Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway
Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway Open
The emergence of pandemic situations originated from SARS-CoV-2 and its new variants created worldwide medical emergencies. Due to the non-availability of efficient drugs and vaccines, hundreds of thousands of people succumbed to death int…
View article: Study on fog computing: security & privacy challenges in terms of IoT
Study on fog computing: security & privacy challenges in terms of IoT Open
As of late, the idea of (IoT) Internet of Things is pulling in strong consideration because of the gigantic potential. IoT is the systems administration of physical devices that are both associated and smart. Threats and Security issues ar…
View article: “Design and Development of Tractor Drawn Subsurface Manure and Seed Applicator”
“Design and Development of Tractor Drawn Subsurface Manure and Seed Applicator” Open
Organic farming is now recognized as the best known alternative to the conventional agriculture, where cultivation and raising of crops and best quality of food is grown without any harm to the soil health, environmental and to the human b…
View article: Database of Building Units Generated by mBUD
Database of Building Units Generated by mBUD Open
The building unit (BU) database consists of all the unique BU extracted from the subset Computation-Ready, Experimental (CoRE) MOF 2019-ASR database. The subset of CoRE database consists of 9,268 MOF structures. We extracted 2,580 BUs ( in…
View article: Database of Building Units Generated by mBUD
Database of Building Units Generated by mBUD Open
The building unit (BU) database consists of all the unique BU extracted from the subset Computation-Ready, Experimental (CoRE) MOF 2019-ASR database. The subset of CoRE database consists of 9,268 MOF structures. We extracted 2,580 BUs ( in…