Refereed Journals
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Goswami A,Dalal IS and Singh JK "Universal nucleation behavior of sheared systems" (2021) | |
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Maurya M,Singh JK and Saito S "Theoretical study of the structure, dynamics, and dielectric properties of water droplet on the surface of graphene" (2021) | |
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Namsani S, Pramanik D, Khan MA, Roy S and Singh JK "Potential drug candidates for SARS-CoV-2 using computational screening and enhanced sampling methods" (2021) | |
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Halder P and Singh JK "High Throughput Screening of Metal-Organic Frameworks for Ethane-Ethylene Separation Using Machine Learning Technique" Energy Fuels (2020) Download | |
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Mishra V, Mir S, Singh JK and Gopakumar TG "Rationally Designed Semi-Conducting 2D Surface Confined Metal Organic Network" ACS Appl. Mater. Interfaces (2020) Download | |
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Goswami A, Dalal IS and Singh JK "Seeding Method for Ice Nucleation under Shear" J. Chem. Phys (2020) | |
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Yadav VK, Mir S, Mishra V, Gopakumar TG and Singh JK "A Simple Molecular Design for Tunable Two-Dimensional Imine Covalent Organic Frameworks for Optoelectronic Applications" Phys. Chem. Chem. Phys. (2020) | |
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Maurya M, Sappidi P and Singh JK "Selective Separation of CO2 from Flue Gas using Carbon and Boron Nitride Nanotubes as a Membrane" Energy & Fuels (2020) | |
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Mir S, Yadav VK and Singh JK "Recent advances in the carrier mobility of two-dimensional materials: a theoretical perspective" ACS Omega (2020) | |
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Singh P, Verma JK and Singh JK "Evaluation of salivary biomarkers for the detection of oral squamous cell carcinoma in an Indian population" Nature Scentific Report (2020) | |
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Yadav VK, Mir S and Singh JK "Electronic properties and superior CO2 capture selectivity of metal nitride (XN) and phosphide (XP) (X = Al, Ga and In) sheets" App. Surf. Sci. (2020) | |
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Bhangari RS, Yadav VK, Singh JK and Sinha N "Fe3O4-Functionalized Boron Nitride Nanosheets as Novel Adsorbents for Removal of Arsenic(III) from Contaminated Water" ACS Omega (2020) | |
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Goswami A and Singh JK "Exploring the Anomalous Phase Behavior of High-Pressure Ices in Diamond Confinement" J. Phys. Chem. C. (2020) Download | |
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Goswami R, Goswami A and Singh JK "d-SEAMS: Deferred Structural Elucidation Analysis for Molecular Simulations" J. Chem. Inf. Model (2020) Download | |
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Goswami A and Singh JK "A General Topological Network Criterion for Exploring the Structure of Icy Nanoribbons and Monolayers" Phys. Chem. Chem. Phys., (2020) Cover Article (2020) Download | |
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Mir S, Yadav VK and Singh JK "Unraveling the stacking effect and stability in nanocrystalline antimony through DFT" J. Phys. Chem. Solid (2020) Download | |
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Mishra S, Singh AK and Singh JK "Ferrous sulfide and carboxyl-functionalized ferroferric oxide incorporated PVDF-based nanocomposite membranes for simultaneous removal of highly toxic heavy-metal ions from industrial ground water" J. Membr. Sci (2020) Download | |
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Saha P,Yadav V, Gurunarayanan V, Ramapanicker R, Singh JK, Gopakumar T "Revealing the Limits of Intermolecular Interactions: Molecular Rings of Ferrocene Derivatives on Graphite Surface" J. Phys. Chem. Lett. (2020) Download | |
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Mishra V, Yadav VK, Singh JK and Gopakumar TG "Electronic Structure of a Semi-conducting Imine-Covalent Organic Framework" Chem. Asian J. (2019) Download | |
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Sappidi P and Singh JK "A Molecular Dynamics Study on the Adsorption of UO22+ from an Aqueous Phase: Effect of Grafting Dibenzo Crown Ether and Dicyclohexano Crown Ether on the Polystyrene surface" J. Chem. Eng. Data (2019) Download | |
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X Peng, JM Vicent-Luna, SK Jain, Q Jin and JK Singh "Computational Study of the Effect of Functional Groups on Water Adsorption in Mesoporous Carbons: Implications for Gas Adsorption" ACS Appl. Nano Materials (2019) Download | |
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Prerna, Goswami R, Metya A and Singh JK "Study of Ice Nucleation on Silver Iodide Surface with Defects" Molecular Physics (2019) Download | |
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Saha P,Yadav V, Gurunarayanan V, Ramapanicker R, Singh JK, Gopakumar T "Understanding the Adsorption Energetics of Growth Polymorphs of Ferrocene Derivatives: Microscopic Thermal Desorption Analysis" J. Phys. Chem. C (2019) Download | |
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Yadav VK, Mir S and Singh JK "A Computational study of Structural, Electronic and Carrier Mobility of Boron and Phosphorus/Nitrogen Co-doped Graphene" Physica B: Condensed Matter (2019) Download | |
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Sappidi P, Boda A, Ali SK and Singh JK "Adsorption of gadolinium (Gd3+) ions on the di benzo crown ether (DBCE) and di cyclo hexano crown ether (DCHCE) grafted on the polystyrene surface: Insights from all-atom molecular dynamics simulations and experiments" J. Phys. Chem. C (2019) Download | |
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Bhangari RS, Singh AK, Namsani S, Singh JK and Sinha N "Magnetite-Coated Boron Nitride Nanosheets for the Removal of Arsenic (V) from Water" ACS Appl. Mater. Interfaces (2019) Download | |
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Singh AK, Mishra S and Singh JK "Underwater superoleophobic biomaterials based on waste potato peels for simultaneous separation of oil/water mixtures and dye adsorption" Cellulose (2019) Download | |
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Singh AK and Singh JK "An efficient use of waste PE for hydrophobic surface coating and its application on cotton fibers for oil-water separator" Progress in Organic Coatings (2019) Download | |
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Maurya M and Singh JK "Effect of ionic liquid impregnation in highly water stable MOFs, COFs and carbon-based adsorbents for post-combustion flue gas treatment" Energy & Fuels (2019) Download | |
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Mir SH, Yadav VK and Singh JK "Boron-Carbon-Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory" ACS Omega (2019) Download | |
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Metya AK and Singh JK "Ice Adhesion Mechanism on Lubricant-Impregnated Surfaces using Molecular Dynamics Simulations" Mol. Sim. (2019) Download | |
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Yadav VK, Mir SH and Singh JK "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 (2019) Download | |
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Katiyar P and Singh JK "Evaporation induced self-assembly of different shapes and sizes of nanoparticles: A molecular dynamics study" J. Chem. Phys. (2019) Download | |
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Ghosh S and Singh JK "Hydrogen Adsorption in Pyridine Bridged Porphyrin-Covalent Organic Framework" Int. J. of Hydrog. Energy (2019) Download | |
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Sappidi P, Mir SH and Singh JK "Effect of Polystyrene Length for the Extraction of Gd3+ and UO22+ ions Using Dicyclohexano Crown Ether (DCH18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study" J. Mol. Liq. (2018) Download | |
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Metya AK and Singh JK "Ice Nucleation on a Graphite Surface in Presence of Nanoparticles" J. Phys. Chem. C. (2018) Download | |
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Peng X, Jain S and Singh JK "Formation Patterns of Water Clusters in CMK-3 and CMK-5 Mesoporous Carbons: A Computational Recognition Study" Phys. Chem. Chem. Phys. (2018) Download | |
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Shevkunov S and Singh JK "Bicanonical ensemble Monte Carlo simulation of water condensation in the field of crystal lattice defects" J. Mol. Liq. (2018) Download | |
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Maurya M and Singh JK "Treatment of Flue Gas Using Graphene Sponge: A Simulation Study" J. Phys. Chem. C. (2018) Download | |
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Katiyar P and Singh JK "The effect of ionization of silica nanoparticles on the adsorption of nonionic surfactants at oil-water interface: An atomistic molecular dynamic study" Mol. Phy. (2018) Download | |
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Majumdar S, Maurya M and Singh JK "Adsorptive separation of CO2 from multicomponent mixtures of flue gas in carbon nanotube arrays : A grand canonical Monte Carlo study" Energy & Fuels (2018) Download | |
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Metya AK and Singh JK "Nucleation of Aqueous Salt Solutions on Solid Surfaces" J. Phys. Chem. C (2018) Download | |
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Namsani S and Singh JK "Enhancement of thermal energy transport across the gold-graphene interface using nanoscale defects: A molecular dynamics study" J. Phys. Chem. C (2018) Download | |
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Sappidi P, Namsani S, Ali S and Singh JK "Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) With Octanol and Nitrobenzene: A Molecular Dynamics Study" J. Phys. Chem. B (2018) Download | |
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Kommu A, Velachi V, Cordeiro MNS and Singh JK "Removal of Pb(II) Ion using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study" J. Phys. Chem. A (2017) Download | |
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Namsani S,Auluck S and Singh JK "Temperature dependent thermal conductivity of a thermoelectric material β-Cu2Se: implications on phonon thermal transport" App. Phys. Letts. (2017) Download | |
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Singh AK, Ketan K and Singh JK "Simple and green fabrication of recyclable magnetic highly hydrophobic/superoleophilic sorbents derived from waste orange peels for removal of oil and organic solvents from water surface" J. Environ. Chem. Eng. (2017) Download | |
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Sinha N and Singh JK "Effect of Nanoparticles on the Vapour-Liquid Surface Tension of Water: A Molecular Dynamics Study" J. Mol. Liq. (2017) Download | |
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Katiyar P and Singh JK "A coarse-grain molecular dynamics study of oil-water interfaces in the presence of silica nanoparticles and nonionic surfactants" J. Chem. Phys. (2017) Download | |
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Peng X, Jain S and Singh JK "Separation of N2/CH4/CO2/SO2 gases in disordered carbons obtained using Hybrid Reverse Monte Carlo simulations" J. Phys. Chem. C (2017) Download | |
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Namsani S, Auluck S, Bhaskar G and Singh JK "An Interaction Potential to Study the Thermal Structure Evolution of a Thermoelectric Material: bita-Cu2Se" J. Comp. Chem. (2017) Download | |
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Singh AK and Singh JK "Fabrication of durable superhydrophobic coating on cotton fabrics with photocatalytic activity by fluorine-free chemical modification for dual-functional water purification" New J. Chem. (2017) Download | |
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Singh AK and Singh JK "Fabrication of durable super-repellent surfaces on cotton fabric with liquids of varying surface tension: Low surface energy and high roughness" App. Surf. Science. (2017) Download | |
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Srivastava R, Kommu A, Sinha N and Singh JK "Removal of Arsenic Ions using Hexagonal Boron Nitride and Graphene Nanosheets: A Molecular Dynamics Study" Mol. Sim. (2017) Download | |
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Bhateja A, Sharma I and Singh JK "Segregation physics of a macro-scale granular ratchet" Phys. Rev. Fluid (2017) Download | |
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Kommu A and Singh JK "Separation of ethanol and Water using Graphene and Hexagonal Boron Nitride Slit Pores: A Molecular Dynamics study" J. Phys. Chem. C (2017) Download | |
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Bhandary D, Velachi V, Bhandary D, Dias Soeiro Cordeiro MN and Singh JK "Janus Gold Nanoparticles from Nano Droplets of Alkyl Thiolates: A Molecular Dynamics Study" Langmuir (2017) Download | |
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Maurya M and Singh JK "Capture of SO2 using functionalized bilayer Graphene Nanoribbons" J. Chem. Phys. (2017) Download | |
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Biswal N and Singh JK "Interfacial behavior of nonionic Tween 20 surfactant at oil-water interfaces in the presence of different types of nanoparticles" RSC Adv. (2016) Download | |
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Singh AK and Singh JK "Fabrication of zirconia based durable Superhydrophobic-Superoleophilic fabrics using non fluorinated materials for oil-water separation and water purification" RSC Adv. (2016) Download | |
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Metya A, Singh JK and Muller-Plathe F "Ice nucleation on nanotextured surfaces: Influence of surface fraction, pillar height and wetting states" Phys Chem. Chem. Phys. (2016) Download | |
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Velachi V, Bhandary D, Singh JK and Dias Soeiro Cordeiro MN "Striped gold nanoparticles: New insights from molecular dynamics simulations" J. Chem. Phys. (2016) Download | |
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Biswal N, Rangera, N and Singh JK "Effect of Different Surfactants on the Interfacial Behavior of n-Hexane-Water System in Presence of Silica Nanoparticles" J. Phys. Chem. B (2016) Download | |
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Kommu A, Namsani S, Singh JK "Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study" RSC Adv. (2016) Download | |
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Halder P,Maurya M, Jain SK and Singh JK "Understanding Adsorption of CO2, N2, CH4 and its Mixture in Functionalized Carbon Nanopipe Arrays" Phys. Chem. Chem. Phys. (2016) Download | |
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Bhateja A,Sharma and Singh JK "Scaling of granular temperature in vibro-fluidized grains" Phys. Fluids (Editor's Pick) (2016) Download | |
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Katiyar P,Patra TK, Sarkar D, Pramik A and Singh JK "Understanding adsorption behavior of silica nanoparticles over a cellulose surface in an aqueous medium" Chem. Eng. Sci. (2016) Download | |
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Bhandary D, Benkova Z, Cordeiro MNS and Singh JK "Molecular Dynamics Study of Wetting Behavior of Grafted Thermo-responsive PNIPAAm Brushes" Soft Matter (2016) Download | |
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Yang Y, Rahimi M, Singh JK,Bohem M and Muller-Plathe F "Adsorption and Condensation of SO2 in Double-walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models" J. Phys. Chem. C (2016) Download | |
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Rahimi M, Singh JK and Muller-Plathe F "Adsorption and Separation of Binary Mixtures of SO2, CO2 and N2 by Ordered Carbon Nanotube Arrays: Grand-canonical Monte Carlo Simulations" Phys. Chem. Chem. Phys. (2016) Download | |
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Namsani S and Singh JK "Dewetting dynamics of gold film on graphene: Implications for nanoparticle formation" Faraday Discuss. (2016) Download | |
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Bose A, Metya AK and Singh JK "Surface Effect on Electromelting Behavior of Nanoconfined Water" Phys. Chem. Chem. Phys. (2015) Download | |
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Rahimi M, Babu, D, Singh JK, Yang Y, Schneider JJ and Muller-Plate F "Double-Walled Carbon Nanotube Array for CO2 and SO2 Adsorption" J . Chem. Phys. (2015) Download | |
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Anitha K, Namsani S and Singh JK "Removal of Heavy Metal Ions using Functionalized Single-Walled Carbon Nanotube: A Molecular Dynamics Study" J . Phys. Chem. A. (2015) Download | |
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Singh JK "Guest Editorial" Mol. Sim (2015) Download | |
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Rahimi M, Singh JK and Muller-Plate F "CO2 Adsorption on Charged Carbon Nanotube Arrays: A Possible Functional Material for Electric Swing Adsorption" J. Phys. Chem. C (2015) Download | |
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Sadanandam N, Nisanth NN and Singh JK "Interaction Potential Models for Bulk ZnS, ZnS Nanoparticle, and ZnS Nanoparticle-PMMA From First-Principles" J. Comput. Chem. (2015) Download | |
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Velachi V, Bhandary D, Singh JK and Dias Soeiro Cordeiro MN "Structure of Mixed Self-Assembled Monolayers on Gold Nanoparticles at Three Different Arrangements" J. Phys. Chem. C (2015) Download | |
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Sharma A, Sadanandam N and Singh JK "Molecular Simulation of Shale Gas Adsorption and Diffusion in Inorganic Nanopore" Mol. Sim (2015) Download | |
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Patra TK, Katiyar P and Singh JK "Substrate Directed Self-Assembly of Anisotropic Nanoparticles" Chem. Eng. Sci. (2015) Download | |
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Ramarez R,Singh JK "Muller-Plate F and Bohm, M, Ice and water droplets on graphite: a comparison of quantum and classical simulations" J. Chem. Phys. (2014) | |
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Das CK and Singh JK "Oscillatory melting temperature of Stockmayer fluid in slit pores" J. Phys. Chem. C. (2014) Download | |
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Sahu P, Ali SM and Singh JK "Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface" J. Mol. Mod. (2014) Download | |
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Kumar U, Metya AK, Ramakrishnan N and Singh JK "A Study of Transport Properties and Stress Analysis using Atomistic and Macro Simulations for Lithium Ion Batteries" J. Electrochem. Soc. (2014) Download | |
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Bhandary D, Srivastava K, Srivastava R and Singh JK "Effects of Electric Field on the Vapor-Liquid Equilibria of Nanoconfined Methanol and Ethanol (Invited)" J. Chem. Eng. Data (2014) Download | |
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Patra TK and Singh JK "Localization and Stretching of Polymer Chains at the Junction of two Surfaces" J. Chem. Phys. (2014) Download | |
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Das CK and Singh JK "Melting transition of Lennard-Jones Fluid in Cylindrical Pores" J. Chem. Phys. (2014) Download | |
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Bhandary D, Khan S and Singh JK "Structure and Dynamics of Self-Assembled Monolayer of n-Alkanols on a Mica Surface" J. Phys. Chem. C (2014) Download | |
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Metya AK, Khan S and Singh JK "Wetting Transition of Ethanol-Water Droplet on Smooth and Textured Surfaces" J. Phys. Chem. C (2014) Download | |
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Khan S and Singh JK "Wetting Transition of Nanodroplets of Water on Textured Surfaces: A Molecular Dynamics Study" Mol. Sim. (2014) Download | |
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Singh JK and Muller-Plathe F "On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics" App. Phys. Lett. (2014) Download | |
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Patra TK and Singh JK "Polymer directed aggregation and dispersion of anisotropic nanoparticles" Soft Matter (2014) Download | |
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Das CK and Singh JK "Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid" J. Chem. Phys. (2013) | |
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A Bhateja, I Sharma, JK Singh "Axial segregation of horizontally vibrated binary granular mixtures in an offset-Christmas tree channel" AIP Conference Proceedings (2013) | |
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Rahimi M, Singh JK*, Babu DJ, Schneider JJ and Muller-Plathe F "Understanding carbon dioxide adsorption in carbon nanotube arrays: Molecular simulation and adsorption measurements" J. Phys. Chem. C (2013) | |
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Patra TK and Singh JK "Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. Agglomeration" J. Chem. Phys. (2013) | |
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Das CK and Singh JK "On the melting transition of Lennard-Jones solids in slit pores" Thereotical Chemistry Accounts (2013) | |
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Sharma AK, Khare P, Singh JK and Verma N "Preparation of novel carbon microfiber/carbon nanofiber-dispersed polyvinyl alcohol-based nanocomposite material for lithium-ion electrolyte battery separator" Mat. Sci. Eng. C (2013) | |
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Singh SK and Singh JK "A comparative study of critical temperature estimation of atomic fluid and chain molecules using fourth-order Binder cumulant and simplified scaling laws" Mol. Sim. (2013) Download | |
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Patra TK, Hens A and Singh JK "Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers" J. Chem. Phys. (2012) Download | |
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Srivastava R,Singh JK and Cummings PT "Effect of Electric Field on Water Confined in Graphite and Mica Pores" J. Phys. Chem. C (2012) Download | |
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Boda A, De S, Ali M, Tulishetti S, Khan S and Singh JK "From Microhydration to Bulk Hydration of Sr2+ Metal Ion: DFT, MP2 and Molecular Dynamics Study" J. Mol. Liq. (2012) Download | |
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Khan S, Bhandary D and Singh JK "Surface Phase Transition of Multiple Sites Associating Fluids" Mol.Phys. (2012) Download | |
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Huang H, Singh JK, Lee JM and Kwak SK "Confining Effect of Carbon Nanotube Configuration on Phase Behavior of Hard-Sphere Fluid" Fluid Phase Equil. (2012) Download | |
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Singh SP, Singh JK and Sharma A "Adsorption of gas-like molecules to self-aligned square-well fluid channels under confinement of chemically patterned substrates" Appl. Nanosci. (2012) Download | |
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Metya AK, Hens A and Singh JK "Molecular dynamics study of vapor-liquid equilibria and transport properties of Sodium and Lithium based on EAM potentials" Fluid Phase Equil. (2012) Download | |
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Khan S and Singh JK "Surface Phase Transition of Associating Fluids on Functionalized Surface" J. Phys. Chem. C. (2011) Download | |
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Srivastava R, Docherty H, Singh JK and Cummings PT "Phase transitions of water in graphite and mica pores" J. Phys. Chem. C. (2011) Download | |
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Singh SP, Singh JK and Sharma A "Investigating bridge-like structures in a square-well binary mixture using NVT Monte-Carlo simulation" Int. J. Nanoscience (2011) Download | |
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Ghosh A, Patra TK, Rishikant, Singh RK, Singh JK and Bhattacharya S "Surface Electrophoresis of ds-DNA across orthogonal pair of surfaces" App. Phys. Lett. (2011) Download | |
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Singh SK and Singh JK "Effect of pore morphology on vapor-liquid phase transition and crossover behavior of critical properties from 3D to 2D" Fluid Phase Equil. (2011) Download | |
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Singh SK, Khan S, Jana S and Singh JK "Vapour-liquid phase equilibria of square-well fluids in patterned slit pores" Mol. Sim. (2011) Download | |
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Dutta RC, Khan S and Singh JK "Wetting transition of Water on Graphite and Boron-Nitride Surfaces: A Molecular Dynamics Study" Fluid Phase Equil. (2011) Download | |
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Singh SK, Singh JK, Kwak SK and Deo G "Phase transition and crossover behavior of colloidal fluids under confinement" Chem. Phys. Lett. (2010) Download | |
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Huang HC, Chen WW, Singh JK and Kwak SK "Direct Determination of Fluid-Solid Coexistence of Square-Well Fluids Confined in Narrow Cylindrical Hard Pores" J. Chem. Phys. (2010) Download | |
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Khan S and Singh JK "Prewetting transitions of one site associating fluids" J. Chem. Phys. (2010) Download | |
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Singh SK, Saha A, and Singh JK "A Molecular Simulation Study of Vapor-Liquid Critical Properties of a Simple Fluid in Attractive Slit Pores: Crossover from 3D to 2D" J. Phys. Chem. B. (2010) Download | |
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Cummings PT, Docherty H, Iacovella, CR and Singh JK "Phase Transitions in nanoconfined fluid: The evidence from simulation and theory (PERSPECTIVE ARTICLE)" AICHE J. (2010) Download | |
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Saha AK, Singh SP, Singh JK and Kwak SK "Quasi-2D and prewetting transitions of square-well fluids on a square-well substrate" Mol. Phys. (2009) Download | |
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Naresh DJ and Singh JK "Virial coefficients of hard-core Yukawa fluids" Fluid Phase Equil. (2009) Download | |
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Jana S, Singh JK and Kwak SK "Vapor-liquid critical and interfacial properties of square-well fluids in slit pores" J. Chem. Phys. (2009) Download | |
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Huang HC, Kwak SK, and Singh JK "Characterization of Fluid-Solid Phase Transition of Hard Sphere Fluids in Cylindrical Pore via Molecular Dynamics Simulation" J. Chem. Phys. (2009) Download | |
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Singh SK, Sinha A, Deo G, and Singh JK "Vapor-liquid phase coexistence, critical properties and surface tension of confined alkanes" J. Phys. Chem. C (2009) Download | |
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Singh JK "Surface tension and vapor-liquid phase coexistence of variable range hard-core attractive Yukawa fluids" Mol. Sim. (Special Issue on Frontiers of Molecular Simulation) (2009) Download | |
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Naresh DJ and Singh JK "Virial coefficients and inversion curve of simple and associating fluids" Fluid Phase Equil. (2009) Download | |
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Bhateja A, Singh JK, and Sharma I "Axial segregation in horizontally vibrated granular materials: A numerical study." Advances in Geomechanics, Korean Journal of Civil Engineering. (2009) Download | |
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Gazali P, Kwak SK and Singh JK "Interface mixing behaviour of Lennard-Jones FCC(100) thin film" Mol. Phys. (2008) Download | |
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Kumar AN and Singh JK "The effects of interaction range, porosity and molecular association on the phase equilibrium of a fluid confined in a disordered porous media" Mol. Phys. (2008) Download | |
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Kwak SK, Cahyana Y and Singh JK "Characterization of mono- and divacancy in fcc and hcp hard-sphere crystals" J. Chem. Phys. (2008) Download | |
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Sachdeva S, Ram RP, Singh JK, and Kumar A "Synthesis of Anion Exchange Polystyrene Membranes for the Electrolysis of Sodium Chloride" AICHE J (2008) Download | |
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Singh JK, Sarma G and Kwak SK "Thin-thick surface phase-coexistence and boundary tension of the square-well fluid on a weak attractive surface" J. Chem. Phys. (2008) Download | |
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Benjamin KM, Singh JK, Schultz AJ and Kofke DA "Higher-Order Virial Coefficients of Water Models" J Phys. Chem. B (2007) Download | |
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Singh SK, Singh JK and Deo G "Effect of surface characteristics and pore size of nano confinements on the thermophysical properties of natural gas components" Int. J. Chem. Sci. (2007) Download | |
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Kwak SK, Singh JK, Adhikari J "Molecular Simulation Study of Vapor-Liquid Equilibrium of Morse Fluids" CPPM (2007) Download | |
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Singh JK, Adhikari J and Kwak SK "Interfacial properties of Morse fluids" Mol. Phys. (2007) Download | |
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Singh JK and Kwak SK "Surface tension and vapor liquid phase coexistence of confined square-well fluid" J. Chem. Phys. (2007) Download | |
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Singh JK, Adhikari J and Kwak SK "Vapor-liquid phase coexistence curves for Morse fluids" Fluid. Phase Equil. (2006) Download | |
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Singh JK and Errington JR "Calculation of phase coexistences properties and surface tension of n-alkanes using Grand-Canonical Transition Matrix Monte Carlo Simulation and Finite Size scaling" J. Phys. Chem. B (2006) Download | |
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Singh JK and Kofke DA "Molecular simulation study of the effect of pressure on the vapor-liquid interface of the square-well fluid" Langmuir (2005) Download | |
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Singh JK and Kofke DA "Molecular simulation study of effect of molecular association on interfacial Properties" J. Chem. Phys. (2004) Download | |
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Singh JK and Kofke DA "Molecular simulation study of the vapor-liquid interfacial behavior of a dimer-forming associating fluid" Molecular Simulation (2004) Download | |
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Singh JK and Kofke DA "Mayer sampling: calculation of cluster integrals using free-energy perturbation methods" Physical Review Letters (2004) Download | |
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Singh JK, Kofke DA and Errington JR "Surface tension and vapor-liquid phase coexistence of the square-well fluid" J. Chem. Phys. (2003) Download | |
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Lu N, Singh JK, and Kofke DA "Appropriate methods to combine forward and reverse free-energy perturbation averages" J. Chem. Phys. (2003) Download | |
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Singh J and Sharma A "Self organization in unstable thin liquid films: Dynamics and patterns in system displaying a secondary minimum" J. Adhesion Sci. Tech. (2000) Download |