These are sorted by year.

2018

  1. Sappidi, P., Namsani, S., Ali, S. M., & Singh, J. K. (2018). 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), 1334–1344.
  2. Namsani, S., & Singh, J. K. (2018). Enhancement of Thermal Energy Transport across the Gold–Graphene Interface Using Nanoscale Defects: A Molecular Dynamics Study. The Journal of Physical Chemistry C, 122(4), 2113–2121.
  3. Metya, A. K., & Singh, J. K. (2018). Nucleation of Aqueous Salt Solutions on Solid Surfaces. The Journal of Physical Chemistry C, 122(15), 8277–8287.
  4. Katiyar, P., & Singh, J. K. (2018). The effect of ionisation of silica nanoparticles on their binding to nonionic surfactants in oil–water system: an atomistic molecular dynamic study. Molecular Physics, 1–10.
  5. Majumdar, S., Maurya, M., & Singh, J. K. (2018). Adsorptive separation of CO2 from multicomponent mixtures of flue gas in carbon nanotube arrays: A grand canonical Monte Carlo study. Energy & Fuels, 32(5), 6090–6097.
  6. Shevkunov, S. V., & Singh, J. K. (2018). Bicanonical ensemble Monte Carlo simulation of water condensation in the field of crystal lattice defects. Journal of Molecular Liquids, 264, 150–164.
  7. Xuan, P., Jain, S., Singh, J. K., Liu, A., & Jin, Q. (2018). Formation Patterns of Water Clusters in CMK-3 and CMK-5 Mesoporous Carbons: A Computational Recognition Study. Physical Chemistry Chemical Physics.
  8. Maurya, M., & Singh, J. K. (2018). Treatment of Flue Gas Using Graphene Sponge: A Simulation Study. The Journal of Physical Chemistry C.
  9. Metya, A. K., & Singh, J. K. (2018). Ice Nucleation on a Graphite Surface in the Presence of Nanoparticles. The Journal of Physical Chemistry C, 122(33), 19056–19066.
  10. Sappidi, P., Mir, S. H., & Singh, J. K. (2018). 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. Journal of Molecular Liquids.
  11. Metya, A. K., & Singh, J. K. (2018). Ice adhesion mechanism on lubricant-impregnated surfaces using molecular dynamics simulations. Molecular Simulation, 1–9.

2017

  1. Maurya, M., & Singh, J. K. (2017). A grand canonical Monte Carlo study of SO2 capture using functionalized bilayer graphene nanoribbons. The Journal of Chemical Physics, 146(4), 044704.
  2. Bhandary, D., Valechi, V., Cordeiro, M. N. D. S., & Singh, J. K. (2017). Janus gold nanoparticles from nanodroplets of alkyl thiols: A molecular dynamics study. Langmuir, 33(12), 3056–3067.
  3. Kommu, A., & Singh, J. K. (2017). Separation of ethanol and water using graphene and hexagonal boron nitride slit pores: a molecular dynamics study. The Journal of Physical Chemistry C, 121(14), 7867–7880.
  4. Horsch, M. T., Becker, S., Heier, M., Singh, J. K., Diewald, F., Müller, R., … Hasse, H. (2017). Reexamination of Tolman’s law and the Gibbs adsorption equation for curved interfaces. ArXiv Preprint ArXiv:1703.08719.
  5. Singh, A. K., & Singh, J. K. (2017). Fabrication of durable super-repellent surfaces on cotton fabric with liquids of varying surface tension: Low surface energy and high roughness. Applied Surface Science, 416, 639–648.
  6. Singh, A. K., & Singh, J. K. (2017). Fabrication of durable superhydrophobic coatings on cotton fabrics with photocatalytic activity by fluorine-free chemical modification for dual-functional water purification. New Journal of Chemistry, 41(11), 4618–4628.
  7. Bhateja, A., Sharma, I., & Singh, J. K. (2017). Segregation physics of a macroscale granular ratchet. Physical Review Fluids, 2(5), 052301.
  8. Katiyar, P., & Singh, J. K. (2017). A coarse-grain molecular dynamics study of oil–water interfaces in the presence of silica nanoparticles and nonionic surfactants. The Journal of Chemical Physics, 146(20), 204702.
  9. Peng, X., Jain, S. K., & Singh, J. K. (2017). Adsorption and Separation of N2/CH4/CO2/SO2 Gases in Disordered Carbons obtained using Hybrid Reverse Monte Carlo Simulations. The Journal of Physical Chemistry C, 121(25), 13457–13473.
  10. Namsani, S., Gahtori, B., Auluck, S., & Singh, J. K. (2017). An interaction potential to study the thermal structure evolution of a thermoelectric material: β-Cu2Se. Journal of Computational Chemistry, 38(25), 2161–2170.
  11. Sonar, P., Sharma, I., & Singh, J. (2017). Granular flow down a flexible inclined plane. In EPJ Web of Conferences (Vol. 140, p. 03074). EDP Sciences.
  12. Srivastava, R., Kommu, A., Sinha, N., & Singh, J. K. (2017). Removal of arsenic ions using hexagonal boron nitride and graphene nanosheets: a molecular dynamics study. Molecular Simulation, 43(13-16), 985–996.
  13. Sinha, N., & Singh, J. K. (2017). Effect of nanoparticles on vapour-liquid surface tension of water: A molecular dynamics study. Journal of Molecular Liquids, 246, 244–250.
  14. Singh, A. K., Ketan, K., & Singh, J. K. (2017). Simple and green fabrication of recyclable magnetic highly hydrophobic sorbents derived from waste orange peels for removal of oil and organic solvents from water surface. Journal of Environmental Chemical Engineering, 5(5), 5250–5259.
  15. Namsani, S., Auluck, S., & Singh, J. K. (2017). Thermal conductivity of thermoelectric material β-Cu2Se: Implications on phonon thermal transport. Applied Physics Letters, 111(16), 163903.
  16. Kommu, A., Velachi, V., Cordeiro, M. N. D. S., & Singh, J. K. (2017). 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), 9320–9329.

2016

  1. Namsani, S., & Singh, J. K. (2016). Dewetting dynamics of a gold film on graphene: implications for nanoparticle formation. Faraday Discussions, 186, 153–170.
  2. Katiyar, P., Patra, T. K., Singh, J. K., Sarkar, D., & Pramanik, A. (2016). Understanding adsorption behavior of silica nanoparticles over a cellulose surface in an aqueous medium. Chemical Engineering Science, 141, 293–303.
  3. Rahimi, M., Singh, J. K., & Müller-Plathe, F. (2016). Adsorption and separation of binary and ternary mixtures of SO 2, CO 2 and N 2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations. Physical Chemistry Chemical Physics, 18(5), 4112–4120.
  4. Bhandary, D., Benková, Z., Cordeiro, M. N. D. S., & Singh, J. K. (2016). Molecular dynamics study of wetting behavior of grafted thermo-responsive PNIPAAm brushes. Soft Matter, 12(12), 3093–3102.
  5. Yang, Y.-B., Rahimi, M., Singh, J. K., Böhm, M. C., & Müller-Plathe, F. (2016). Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models. The Journal of Physical Chemistry C, 120(14), 7510–7521.
  6. Bhateja, A., Sharma, I., & Singh, J. K. (2016). Scaling of granular temperature in vibro-fluidized grains. Physics of Fluids, 28(4), 043301.
  7. Som, M., Majumdar, S., Bachhar, N., Kumaraswamy, G., Kumar, G. V. P., Manoharan, V. N., … others. (2016). Synthesis of Nanoparticle Assemblies: general discussion. Faraday Discussions, 186, 123–152.
  8. Kumaraswamy, G., Manoharan, V. N., Singh, J., Bachhar, N., Kulkarni, S., Bandyopadhyay, R., … others. (2016). Modeling and Theory: general discussion. Faraday Discussions, 186, 371–398.
  9. Halder, P., Maurya, M., Jain, S. K., & Singh, J. K. (2016). Understanding adsorption of CO 2, N 2, CH 4 and their mixtures in functionalized carbon nanopipe arrays. Physical Chemistry Chemical Physics, 18(20), 14007–14016.
  10. Kommu, A., Namsani, S., & Singh, J. K. (2016). Removal of heavy metal ions using functionalized graphene membranes: a molecular dynamics study. RSC Advances, 6(68), 63190–63199.
  11. Biswal, N. R., Rangera, N., & Singh, J. K. (2016). Effect of different surfactants on the interfacial behavior of the n-hexane–water system in the presence of silica nanoparticles. The Journal of Physical Chemistry B, 120(29), 7265–7274.
  12. Velachi, V., Bhandary, D., Singh, J. K., & Cordeiro, M. N. D. S. (2016). Striped gold nanoparticles: new insights from molecular dynamics simulations. The Journal of Chemical Physics, 144(24), 244710.
  13. Metya, A. K., Singh, J. K., & Müller-Plathe, F. (2016). Ice nucleation on nanotextured surfaces: the influence of surface fraction, pillar height and wetting states. Physical Chemistry Chemical Physics, 18(38), 26796–26806.
  14. Singh, A. K., & Singh, J. K. (2016). Fabrication of zirconia based durable superhydrophobic–superoleophilic fabrics using non fluorinated materials for oil–water separation and water purification. RSC Advances, 6(105), 103632–103640.
  15. Biswal, N. R., & Singh, J. K. (2016). Interfacial behavior of nonionic Tween 20 surfactant at oil–water interfaces in the presence of different types of nanoparticles. RSC Advances, 6(114), 113307–113314.
  16. Horsch, M. T., Glass, C. W., Neumann, P., & Singh, J. K. (2016). HiPC 2016 Workshop 3: Workshop on High Performance Computing and Big Data in Molecular Engineering (HBME). In High Performance Computing Workshops (HiPCW), 2016 IEEE 23rd International Conference on (pp. 128–129). IEEE.
  17. Singh, J. K. (2016). Chemical modelling of fluids near surfaces. Chemical Modelling, 13, 72.

2015

  1. Patra, T. K., Katiyar, P., & Singh, J. K. (2015). Substrate directed self-assembly of anisotropic nanoparticles. Chemical Engineering Science, 121, 16–22.
  2. Sharma, A., Namsani, S., & Singh, J. K. (2015). Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores. Molecular Simulation, 41(5-6), 414–422.
  3. Velachi, V., Bhandary, D., Singh, J. K., & Cordeiro, M. N. D. S. (2015). Structure of mixed self-assembled monolayers on gold nanoparticles at three different arrangements. The Journal of Physical Chemistry C, 119(6), 3199–3209.
  4. Singh, J. K. (2015). CONFINED FLUIDS. TAYLOR & FRANCIS LTD 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND.
  5. Namsani, S., Nair, N. N., & Singh, J. K. (2015). Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles. Journal of Computational Chemistry, 36(15), 1176–1186.
  6. Patra, T. K., Khan, S., Srivastava, R., & Singh, J. K. (2015). Understanding Wetting Transitions Using Molecular Simulation. In Nanoscale and Microscale Phenomena (pp. 139–166). Springer, New Delhi.
  7. Rahimi, M., Singh, J. K., & Müller-Plathe, F. (2015). CO2 adsorption on charged carbon nanotube arrays: A possible functional material for electric swing adsorption. The Journal of Physical Chemistry C, 119(27), 15232–15239.
  8. Anitha, K., Namsani, S., & Singh, J. K. (2015). Removal of heavy metal ions using a functionalized single-walled carbon nanotube: a molecular dynamics study. The Journal of Physical Chemistry A, 119(30), 8349–8358.
  9. Bose, A., Metya, A. K., & Singh, J. K. (2015). Surface effect on the electromelting behavior of nanoconfined water. Physical Chemistry Chemical Physics, 17(35), 23147–23154.
  10. Rahimi, M., Babu, D. J., Singh, J. K., Yang, Y.-B., Schneider, J. J., & Müller-Plathe, F. (2015). Double-walled carbon nanotube array for CO2 and SO2 adsorption. The Journal of Chemical Physics, 143(12), 124701.
  11. Verma, N., Singh, J. K., & Sharma, A. K. (2015, September). Polymeric nanocomposites and methods for their preparation and use.
  12. Rahimi, M., Babu, D. J., Singh, J. K., Yang, Y.-B., Schneider, J. J., & Müller-Plathe, F. (2015). Erratum:“Double-walled carbon nanotube array for CO2 and SO2 adsorption”[J. Chem. Phys. 143, 124701 (2015)]. The Journal of Chemical Physics, 143(16), 169901.
  13. Sonar, P. R., Bhateja, A., Sharma, I., & Singh, J. K. (2015). GRAVITY DRIVEN GRANULAR FLOWS OVER A FLEXIBLE BASE. In Advanced Problems in Mechanics 2015 (pp. 104–105).

2014

  1. Khan, S., & Singh, J. K. (2014). Wetting transition of nanodroplets of water on textured surfaces: a molecular dynamics study. Molecular Simulation, 40(6), 458–468.
  2. Patra, T. K., & Singh, J. K. (2014). Polymer directed aggregation and dispersion of anisotropic nanoparticles. Soft Matter, 10(11), 1823–1830.
  3. Singh, J. K., & Müller-Plathe, F. (2014). On the characterization of crystallization and ice adhesion on smooth and rough surfaces using molecular dynamics. Applied Physics Letters, 104(2), 021603.
  4. Metya, A. K., Khan, S., & Singh, J. K. (2014). Wetting transition of the ethanol–water droplet on smooth and textured surfaces. The Journal of Physical Chemistry C, 118(8), 4113–4121.
  5. Bhandary, D., Khan, S., & Singh, J. K. (2014). Structure and dynamics of n-alkanol monolayers on a mica surface. The Journal of Physical Chemistry C, 118(13), 6809–6819.
  6. Das, C. K., & Singh, J. K. (2014). Melting transition of Lennard-Jones fluid in cylindrical pores. The Journal of Chemical Physics, 140(20), 204703.
  7. Patra, T. K., & Singh, J. K. (2014). Localization and stretching of polymer chains at the junction of two surfaces. The Journal of Chemical Physics, 140(20), 204909.
  8. Bhandary, D., Srivastava, K., Srivastava, R., & Singh, J. K. (2014). Effects of electric field on the vapor–liquid equilibria of nanoconfined methanol and ethanol. Journal of Chemical & Engineering Data, 59(10), 3090–3097.
  9. Kumar, U., Metya, A. K., Ramakrishnan, N., & Singh, J. K. (2014). A Study of Transport Properties and Stress Analysis Using Atomistic and Macro Simulations for Lithium-Ion Batteries. Journal of The Electrochemical Society, 161(9), A1453–A1460.
  10. Das, C. K., & Singh, J. K. (2014). Oscillatory melting temperature of stockmayer fluid in slit pores. The Journal of Physical Chemistry C, 118(36), 20848–20857.
  11. Sahu, P., Ali, S. M., & Singh, J. K. (2014). Structural and dynamical properties of Li+-dibenzo-18-crown-6 (DB18C6) complex in pure solvents and at the aqueous-organic interface. Journal of Molecular Modeling, 20(9), 2413.
  12. Ramı́rez Rafael, Singh, J. K., Müller-Plathe, F., & Böhm, M. C. (2014). Ice and water droplets on graphite: A comparison of quantum and classical simulations. The Journal of Chemical Physics, 141(20), 204701.
  13. Dahm, K. D., & Visco, D. P. (2014). Fundamentals of Chemical Engineering Thermodynamics SI Edition. Cengage Learning.

2013

  1. Singh, S. P., Singh, J. K., & Sharma, A. (2013). Adsorption of gas-like molecules to self-aligned square-well fluid channels under confinement of chemically patterned substrates. Applied Nanoscience, 3(3), 179–187.
  2. Singh, S. K., & Singh, J. K. (2013). A comparative study of critical temperature estimation of atomic fluid and chain molecules using fourth-order Binder cumulant and simplified scaling laws. Molecular Simulation, 39(2), 154–159.
  3. Sharma, A. K., Khare, P., Singh, J. K., & Verma, N. (2013). Preparation of novel carbon microfiber/carbon nanofiber-dispersed polyvinyl alcohol-based nanocomposite material for lithium-ion electrolyte battery separator. Materials Science and Engineering: C, 33(3), 1702–1709.
  4. Das, C. K., & Singh, J. K. (2013). Melting transition of confined Lennard-Jones solids in slit pores. Theoretical Chemistry Accounts, 132(4), 1351.
  5. Patra, T. K., & Singh, J. K. (2013). Coarse-grain molecular dynamics simulations of nanoparticle-polymer melt: Dispersion vs. agglomeration. The Journal of Chemical Physics, 138(14), 144901.
  6. Rahimi, M., Singh, J. K., Babu, D. J., Schneider, J. J., & Müller-Plathe, F. (2013). Understanding carbon dioxide adsorption in carbon nanotube arrays: molecular simulation and adsorption measurements. The Journal of Physical Chemistry C, 117(26), 13492–13501.
  7. Bhateja, A., Sharma, I., & Singh, J. K. (2013). Axial segregation of horizontally vibrated binary granular mixtures in an offset-Christmas tree channel. In AIP Conference Proceedings (Vol. 1542, pp. 105–108). AIP.
  8. Das, C. K., & Singh, J. K. (2013). Effect of confinement on the solid-liquid coexistence of Lennard-Jones Fluid. The Journal of Chemical Physics, 139(17), 174706.
  9. Pawar, H., Singh, S., Sonar, P., Bhateja, A., Sharma, I., & Singh, J. K. (2013). How Real are Virtual Rubble Piles? In Workshop on Planetesimal Formation and Differentiation (Vol. 1768, p. 8038).

2012

  1. Metya, A. K., Hens, A., & Singh, J. K. (2012). Molecular dynamics study of vapor–liquid equilibria and transport properties of sodium and lithium based on EAM potentials. Fluid Phase Equilibria, 313, 16–24.
  2. Boda, A., De, S., Ali, S. M., Tulishetti, S., Khan, S., & Singh, J. K. (2012). From microhydration to bulk hydration of Sr2+ metal ion: DFT, MP2 and molecular dynamics study. Journal of Molecular Liquids, 172, 110–118.
  3. Khan, S., Bhandary, D., & Singh, J. K. (2012). THERMODYNAMICS 2011 CONFERENCE. Molecular Physics, 1, 8.
  4. Srivastava, R., Singh, J. K., & Cummings, P. T. (2012). Effect of electric field on water confined in graphite and mica pores. The Journal of Physical Chemistry C, 116(33), 17594–17603.
  5. Patra, T. K., Hens, A., & Singh, J. K. (2012). Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers. The Journal of Chemical Physics, 137(8), 084701.
  6. Kwak, S. K., & Singh, J. K. (2012). 9 Solid–Liquid Phase Transition. Molecular Modeling for the Design of Novel Performance Chemicals and Materials, 269.
  7. Dutta, R. C., Khan, S., & Singh, J. K. (2012). Corrigendum to:“Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study”[Fluid Phase Equilib. 302 (2011) 310–315]. Fluid Phase Equilibria, (334), 205.
  8. Khan, S., & Singh, J. K. (2012). of Wetting Transitions on Novel Materials. Molecular Modeling for the Design of Novel Performance Chemicals and Materials, 219.
  9. Khan, S., Bhandary, D., & Singh, J. K. (2012). Surface phase transitions of multiple-site associating fluids. Molecular Physics, 110(11-12), 1241–1248.
  10. Huang, H. C., Singh, J. K., Lee, J.-M., & Kwak, S. K. (2012). Confining effect of carbon-nanotube configuration on phase behavior of hard-sphere fluid. Fluid Phase Equilibria, 318, 19–24.
  11. Rai, B. (2012). Molecular modeling for the design of novel performance chemicals and materials.
  12. Singh, S. K., & Singh, J. K. (2012). Molecular Modeling of Capillary Condensation in Porous Materials. In Molecular Modeling for the Design of Novel Performance Chemicals and Materials (pp. 251–275). CRC Press.
  13. Kwak, S. K., & Singh, J. K. (2012). Solid–Liquid Phase Transition under Confinement. In Molecular Modeling for the Design of Novel Performance Chemicals and Materials (pp. 276–293). CRC Press.

2011

  1. Dutta, R. C., Khan, S., & Singh, J. K. (2011). Wetting transition of water on graphite and boron-nitride surfaces: A molecular dynamics study. Fluid Phase Equilibria, 302(1-2), 310–315.
  2. Ghosh, A., Patra, T. K., Kant, R., Singh, R. K., Singh, J. K., & Bhattacharya, S. (2011). Surface electrophoresis of ds-DNA across orthogonal pair of surfaces. Applied Physics Letters, 98, 164102.
  3. Singh, S. K., & Singh, J. K. (2011). Effect of pore morphology on vapor–liquid phase transition and crossover behavior of critical properties from 3D to 2D. Fluid Phase Equilibria, 300(1), 182–187.
  4. Khan, S., & Singh, J. K. (2011). Surface Phase Transition of Associating Fluids on Functionalized Surfaces. The Journal of Physical Chemistry C.
  5. Singh, S. K., Khan, S., Jana, S., & Singh, J. K. (2011). Vapour–liquid phase equilibria of simple fluids confined in patterned slit pores. Molecular Simulation, 37(05), 350–360.
  6. Singh, S. P., Singh, J. K., & Sharma, A. (2011). Investigating Bridge-Like Structures in a Square-Well Binary Mixture Using Nvt Monte Carlo Simulation. Issues, 1(2), 329–333.
  7. Singh, J. K. (2011). Surface phase transitions of patchy particles. Nanoparticle Assembly: From Fundamentals to Applications, 49.
  8. Singh, J. K., Docherty, H., & Cummings, P. T. (2011). Phase Transition under Confinement. In Computational Nanoscience (pp. Chapter–4).
  9. Bichoutskaia, E. (2011). Computational nanoscience. Royal Society of Chemistry.

2010

  1. Cummings, P. T., Docherty, H., Iacovella, C. R., & Singh, J. K. (2010). Phase transitions in nanoconfined fluids: The evidence from simulation and theory. AIChE Journal, 56(4), 842–848.
  2. Singh, S. K., Saha, A. K., & Singh, J. K. (2010). Molecular Simulation Study of Vapor- Liquid Critical Properties of a Simple Fluid in Attractive Slit Pores: Crossover from 3D to 2D. The Journal of Physical Chemistry B, 114(12), 4283–4292.
  3. Huang, H. C., Chen, W. W., Singh, J. K., & Kwak, S. K. (2010). Direct determination of fluid-solid coexistence of square-well fluids confined in narrow cylindrical hard pores. The Journal of Chemical Physics, 132, 224504.
  4. Khan, S., & Singh, J. K. (2010). Prewetting transitions of one site associating fluids. The Journal of Chemical Physics, 132, 144501.
  5. Srivastava, R., Docherty, H., Singh, J. K., & Cummings, P. T. (2010). Phase Transitions of Water in Graphite and Mica Pores. The Journal of Physical Chemistry C.
  6. Singh, S. K., Singh, J. K., Kwak, S. K., & Deo, G. (2010). Phase transition and crossover behavior of colloidal fluids under confinement. Chemical Physics Letters, 494(4-6), 182–187.
  7. Singh, J. K. (2010). Molecular Simulation: Can it Help in the Development of Micro and Nano Devices? In Microfluidics and Microfabrication (pp. 309–331). Springer, Boston, MA.

2009

  1. Singh, S. K., Sinha, A., Deo, G., & Singh, J. K. (2009). Vapor- Liquid Phase Coexistence, Critical Properties, and Surface Tension of Confined Alkanes. The Journal of Physical Chemistry C, 113(17), 7170–7180.
  2. Singh, J. K. (2009). Surface tension and vapour–liquid phase coexistence of variable-range hard-core attractive Yukawa fluids. Molecular Simulation, 35(10-11), 880–887.
  3. Jana, S., Singh, J. K., & Kwak, S. K. (2009). Vapor-liquid critical and interfacial properties of square-well fluids in slit pores. The Journal of Chemical Physics, 130, 214707.
  4. Naresh, D. J., & Singh, J. K. (2009). Virial coefficients of hard-core attractive Yukawa fluids. Fluid Phase Equilibria, 285(1-2), 36–43.
  5. Naresh, D. J., & Singh, J. K. (2009). Virial coefficients and inversion curve of simple and associating fluids. Fluid Phase Equilibria, 279(1), 47–55.
  6. Saha, A. K., Singh, S. P., Singh, J. K., & Kwak, S. K. (2009). Quasi-2D and prewetting transitions of square-well fluids on a square-well substrate. Molecular Physics, 107(20), 2189–2200.
  7. Huang, H. C., Kwak, S. K., & Singh, J. K. (2009). Characterization of fluid-solid phase transition of hard-sphere fluids in cylindrical pore via molecular dynamics simulation. The Journal of Chemical Physics, 130, 164511.
  8. Bhateja, A., Singh, J. K., & Sharma, I. (2009). Axial segregation in horizontally vibrated granular materials: A numerical study. KSCE Journal of Civil Engineering, 13(4), 289–296.
  9. Singh, S. K., Bandyopadhayaya, R., & Singh, J. K. (2009). Significance of Pore Size and Porosity of Mesoporous Materials over its Surface Area for Separation of Vegetable Oil from an Aqueous Solution. Separation Processes: Emerging Technologies for Sustainable Development, 80.

2008

  1. Singh, J. K., Sarma, G., & Kwak, S. K. (2008). Thin-thick surface phase coexistence and boundary tension of the square-well fluid on a weak attractive surface. The Journal of Chemical Physics, 128, 044708.
  2. Kwak, S. K., Cahyana, Y., & Singh, J. K. (2008). Characterization of mono-and divacancy in fcc and hcp hard-sphere crystals. The Journal of Chemical Physics, 128(13), 134514.
  3. Sachdeva, S., Ram, R. P., Singh, J. K., & Kumar, A. (2008). Synthesis of anion exchange polystyrene membranes for the electrolysis of sodium chloride. AIChE Journal, 54(4), 940–949.
  4. Kumar, A. N., & Singh, J. K. (2008). The effects of interaction range, porosity and molecular association on the phase equilibrium of a fluid confined in a disordered porous media. Molecular Physics, 106(19), 2277–2288.
  5. Gazali, P., Kwak, S. K., & Singh, J. K. (2008). Interface mixing behaviour of Lennard–Jones FCC (100) thin film. Molecular Physics, 106(21-23), 2417–2423.
  6. Singh, S. K., Jana, S., Singh, J. K., & Kwak, S. K. (2008). Vapor Liquid Surface Tension of Variable Square-Well Fluids and Normal Alkanes in Slit Pores. In The 2008 Annual Meeting.
  7. Singh, J. K., & Saha, A. (2008). Surface Phase Morphological Transitions on Functional Surfaces. In American institute of chemical engineers annual meeting, USA.
  8. Kwak, S. K., Huang, H., & Singh, J. K. (2008). Structure, Fluid-Solid Coexistence and Phase Transition of Model Fluids In Cylindrical Pore. In American institute of chemical engineers annual meeting, USA.

2007

  1. Benjamin, K. M., Singh, J. K., Schultz, A. J., & Kofke, D. A. (2007). Higher-order virial coefficients of water models. The Journal of Physical Chemistry B, 111(39), 11463–11473.
  2. Singh, J. K., & Kwak, S. K. (2007). Surface tension and vapor-liquid phase coexistence of confined square-well fluid. The Journal of Chemical Physics, 126, 024702.
  3. Kwak, S. K., Singh, J. K., & Adhikari, J. (2007). Molecular simulation study of vapor-liquid equilibrium of morse fluids. Chemical Product and Process Modeling, 2(3), 8.
  4. Singh, J. K., Adhikari, J., & Kwak, S. K. (2007). Interfacial properties of Morse fluids. Molecular Physics, 105(8), 981–987.

2006

  1. Singh, J. K., & Errington, J. R. (2006). Calculation of phase coexistence properties and surface tensions of n-alkanes with grand-canonical transition-matrix Monte Carlo simulation and finite-size scaling. The Journal of Physical Chemistry B, 110(3), 1369–1376.
  2. Singh, J. K., Adhikari, J., & Kwak, S. K. (2006). Vapor-liquid phase coexistence curves for Morse fluids. Fluid Phase Equilibria, 248(1), 1–6.

2005

  1. Singh, J. K., & Kofke, D. A. (2005). Molecular simulation study of the effect of pressure on the vapor-liquid interface of the square-well fluid. Langmuir, 21(9), 4218–4226.
  2. Kwak, S. K., & Singh, J. K. (2005). Bulk and Interfacial Properties of Simple Confined Fluids. In American Institute of Chemical Engineers annual meeting, USA.

2004

  1. Singh, J. K., & Kofke, D. A. (2004). Mayer sampling: Calculation of cluster integrals using free-energy perturbation methods. Physical Review Letters, 92(22), 220601.
  2. Singh, J. K., & Kofke, D. A. (2004). Molecular simulation study of effect of molecular association on vapor-liquid interfacial properties. The Journal of Chemical Physics, 121, 9574.
  3. Singh, J. K., & Kofke, D. A. (2004). Molecular Simulation Study of the Vapor–Liquid Interfacial Behavior of a Dimer-forming Associating Fluid. Molecular Simulation, 30(6), 343–351.

2003

  1. Lu, N., Singh, J. K., & Kofke, D. A. (2003). Appropriate methods to combine forward and reverse free-energy perturbation averages. The Journal of Chemical Physics, 118, 2977.
  2. Singh, J. K., Kofke, D. A., & Errington, J. R. (2003). Surface tension and vapor–liquid phase coexistence of the square-well fluid. The Journal of Chemical Physics, 119, 3405.
  3. Kofke, D. A., & Singh, J. K. (2003). Effect of molecular association on vapor-liquid surface tension. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY (Vol. 226, pp. U401–U401). AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA.

2000

  1. Singh, J., & Sharma, A. (2000). Self-organization in unstable thin liquid films: dynamics and patterns in systems displaying a secondary minimum. Journal of Adhesion Science and Technology, 14(2), 145–166.
  2. Singh, J. K. (2000). Department of Chemical Engineering. IIT Kanpur, Raghvend@ Iitk. Ac. In.