Jayant Kumar Singh (Jayant K Singh)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 26

Top Topics

Reduced Graphene Oxide

Machine Learning

Molecular Dynamics

Transition Metal

Top Venues

ACS applied materials & interfaces

Physical chemistry chemical physics : PCCP

The journal of physical chemistry. B

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Diksha Srivastava, Vipin Mishra, Showkat Hassan Mir, Jyotirban Dey, Jayant Kumar Singh, Manabendra Chandra, Thiruvancheril G Gopakumar
Large Area Film of Highly Crystalline, Cleavable, and Transferable Semi-Conducting 2D-Imine Covalent Organic Framework on Dielectric Glass Substrate. ACS applied materials & interfaces 16 (23) (2024)
M V Jyothirmai, Roshini Dantuluri, Priyanka Sinha, B Moses Abraham, Jayant Kumar Singh
Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C 3 N 4 /MX 2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction. ACS applied materials & interfaces (2024)
Varad Daoo, Jayant Kumar Singh
Accelerating In Silico Discovery of Metal-Organic Frameworks for Ethane/Ethylene and Propane/Propylene Separation: A Synergistic Approach Integrating Molecular Simulation, Machine Learning, and Active Learning. ACS applied materials & interfaces (2024)
Diksha Srivastava, Vipin Mishra, Showkat Hassan Mir, Jyotirban Dey, Jayant Kumar Singh, Manabendra Chandra, Thiruvancheril G Gopakumar
Large Area Film of Highly Crystalline, Cleavable, and Transferable Semi-Conducting 2D-Imine Covalent Organic Framework on Dielectric Glass Substrate. ACS applied materials & interfaces (2024)
Varad Daoo, Jayant Kumar Singh
Accelerating In Silico Discovery of Metal-Organic Frameworks for Ethane/Ethylene and Propane/Propylene Separation: A Synergistic Approach Integrating Molecular Simulation, Machine Learning, and Active Learning. ACS applied materials & interfaces 16 (6) (2024)
M V Jyothirmai, Roshini Dantuluri, Priyanka Sinha, B Moses Abraham, Jayant Kumar Singh
Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C 3 N 4 /MX 2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction. ACS applied materials & interfaces 16 (10) (2024)
B Moses Abraham, Oriol Piqué, Mohd Aamir Khan, Francesc Viñes, Francesc Illas, Jayant Kumar Singh
Machine Learning-Driven Discovery of Key Descriptors for CO 2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides. ACS applied materials & interfaces (2023)
Mangesh Bhendale, Jayant Kumar Singh
Molecular Insights on Morphology, Composition, and Stability of Mixed Micelles Formed by Ionic Surfactant and Nonionic Block Copolymer in Water Using Coarse-Grained Molecular Dynamics Simulations. Langmuir : the ACS journal of surfaces and colloids (2023)
Mayank Gupta, Varad Daoo, Jayant Kumar Singh
An amine decorated MOF for direct capture of CO 2 from ambient air. Dalton transactions (Cambridge, England : 2003) (2023)
Mangesh Bhendale, Aindrila Indra, Jayant Kumar Singh
Does freezing induce self-assembly of polymers? A molecular dynamics study. Soft matter (2023)
Snehitha Srirangam, Mangesh Bhendale, Jayant Kumar Singh
Does supercooled water retain its universal nucleation behavior under shear at high pressure? Physical chemistry chemical physics : PCCP (2023)
Mangesh Bhendale, Arpita Srivastava, Jayant Kumar Singh
Insights into the Phase Diagram of Pluronic L64 Using Coarse-Grained Molecular Dynamics Simulations. The journal of physical chemistry. B 126 (25) (2022)
M V Jyothirmai, B Moses Abraham, Jayant Kumar Singh
The pressure induced phase diagram of double-layer ice under confinement: a first-principles study. Physical chemistry chemical physics : PCCP 24 (27) (2022)
Debabrata Pramanik, Aiswarya B Pawar, Sudip Roy, Jayant Kumar Singh
Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway. Journal of computational chemistry 43 (18) (2022)
Showkat Hassan Mir, Vivek Kumar Yadav, Jayant Kumar Singh
Efficient CO 2 Capture and Activation on Novel Two-Dimensional Transition Metal Borides. ACS applied materials & interfaces 14 (26) (2022)
Prosun Halder, null Prerna, Jayant Kumar Singh
Building Unit Extractor for Metal-Organic Frameworks. Journal of chemical information and modeling (2021)
Prantar Dutta, Debabrata Pramanik, Jayant Kumar Singh
Phase Behavior of Pure PSPC and PEGylated Multicomponent Lipid and Their Interaction with Paclitaxel: An All-Atom MD Study. Langmuir : the ACS journal of surfaces and colloids 37 (34) (2021)
Vanshree Parey, B Moses Abraham, Showkat Hassan Mir, Jayant Kumar Singh
High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation. ACS applied materials & interfaces 13 (30) (2021)
Rohit Goswami, Amrita Goswami, Jayant Kumar Singh
d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations. Journal of chemical information and modeling 60 (4) (2020)
Vipin Mishra, Showkat H Mir, Jayant Kumar Singh, Thiruvancheril G Gopakumar
Rationally Designed Semiconducting 2D Surface-Confined Metal-Organic Network. ACS applied materials & interfaces 12 (45) (2020)
Prithwidip Saha, Vivek Kumar Yadav, Vinithra Gurunarayanan, Ramesh Ramapanicker, Jayant Kumar Singh, Thiruvancheril G Gopakumar
Revealing the Limits of Intermolecular Interactions: Molecular Rings of Ferrocene Derivatives on Graphite Surface. The journal of physical chemistry letters 11 (1) (2019)
Raghubeer S Bangari, Arun K Singh, Sadanandam Namsani, Jayant Kumar Singh, Niraj Sinha
Magnetite-Coated Boron Nitride Nanosheets for the Removal of Arsenic(V) from Water. ACS applied materials & interfaces 11 (21) (2019)
Vivek K Yadav, Showkat H Mir, Jayant Kumar Singh
Density Functional Theory Study of Aspirin Adsorption on BCN Sheets and their Hydrogen Evolution Reaction Activity: a Comparative Study with Graphene and Hexagonal Boron Nitride. Chemphyschem : a European journal of chemical physics and physical chemistry 20 (5) (2019)
Vipin Mishra, Vivek K Yadav, Jayant Kumar Singh, Thiruvancheril G Gopakumar
Electronic Structure of a Semiconducting Imine-Covalent Organic Framework. Chemistry, an Asian journal 14 (24) (2019)
Praveenkumar Sappidi, Sadanandam Namsani, Sheikh Musharaf Ali, Jayant Kumar Singh
Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study. The journal of physical chemistry. B 122 (3) (2018)
Anitha Kommu, Vasumathi Velachi, Maria Natália D S Cordeiro, Jayant Kumar Singh
Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study. The journal of physical chemistry. A 121 (48) (2017)