2015
Huang, L. L., & Gubbins, K. E. Zeitschrift fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics. (2015). Ammonia dissociation on graphene oxide: An Ab Initio density functional theory calculation.
Sliwinska-Bartkowiak, M., Jazdzewska, M., Trafas, M., Kaczmarek-Klinowska, M., & Gubbins, K. E. Journal of Chemical and Engineering Data. (2015). Melting of eutectic mixtures in silica and carbon nanopores.
2014
Coasne, B., Long, Y., & Gubbins, K. E. Molecular Simulation. (2014). Pressure effects in confined nanophases.
Gubbins, K. E., Long, Y., & Sliwinska-Bartkowiak, M. Journal of Chemical Thermodynamics. (2014). Thermodynamics of confined nano-phases.
Sliwinska-Bartkowiak, M., Sterczynska, A., Long, Y., & Gubbins, K. E. Molecular Physics. (2014). Influence of microroughness on the wetting properties of nano-porous silica matrices.
Huang, L. L., Gubbins, K. E., Li, L. C., & Lu, X. H. Langmuir. (2014). Water on titanium dioxide surface: A revisiting by reactive molecular dynamics simulations.
2013
Huang, L. L., Bandosz, T., Joshi, K. L., van Duin, A. C. T., & Gubbins, K. E. Journal of Chemical Physics. (2013). Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation.
Diallo, S. O., Jazdzewska, M., Palmer, J. C., Mamontov, E., Gubbins, K. E., & Sliwinska-Bartkowiak, M. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. (2013). Dynamics of nanoconfined water under pressure.
Long, Y., Palmer, J. C., Coasne, B., Sliwinska-Bartkowiak, M., Jackson, G., Muller, E. A., & Gubbins, K. E. Journal of Chemical Physics. (2013). On the molecular origin of high-pressure effects in nanoconfinement: The role of surface chemistry and roughness.
Long, Y., Sliwinska-Bartkowiak, M., Drozdowski, H., Kempinski, M., Phillips, K. A., Palmer, J. C., & Gubbins, K. E. Colloids and Surfaces. A, Physicochemical and Engineering Aspects. (2013). High pressure effect in nanoporous carbon materials: Effects of pore geometry.
Huang, L. L., Seredych, M., Bandosz, T. J., van Duin, A. C. T., Lu, X. H., & Gubbins, K. E. Journal of Chemical Physics. (2013). Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal.
Gubbins, K. E. Molecular Physics. (2013). The theory of non-electrolyte solutions: an historical review.
2012
Miao, M., Liu, Y. C., Wang, Q., Wu, T., Huang, L. P., Gubbins, K. E., & Nardelli, M. B. Journal of Chemical Physics. (2012). Activation of water on the TiO2 (110) surface: The case of Ti adatoms.
Palmer, J. C., & Gubbins, K. E. Microporous and Mesoporous Materials. (2012). Atomistic models for disordered nanoporous carbons using reactive force fields.
Long, Y., Palmer, J. C., Coasne, B., Sliwinska-Bartkowiak, M., & Gubbins, K. E. Microporous and Mesoporous Materials. (2012). Under pressure: Quasi-high pressure effects in nanopores.
Sliwinska-Bartkowiak, M., Drozdowski, H., Kempinski, M., Jazdzewska, M., Long, Y., Palmer, J. C., & Gubbins, K. E. Physical Chemistry Chemical Physics. (2012). Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibres.
Rosenthal, G., Gubbins, K. E., & Klapp, S. H. L. Journal of Chemical Physics. (2012). Self-assembly of model amphiphilic Janus particles.
Huang, L. L., Joshi, K. L., van Duin, A. C. T., Bandosz, T. J., & Gubbins, K. E. Physical Chemistry Chemical Physics. (2012). ReaxFF molecular dynamics simulation of thermal stability of a Cu-3(BTC)(2) metal-organic framework.
Greschek, M., Gubbins, K. E., & Schoen, M. Journal of Chemical Physics. (2012). Imprinting substrate structures onto a nematic liquid crystal.
Phillips, K. A., Palmer, J. C., & Gubbins, K. E. Molecular Simulation. (2012). Analysis of the solvation structure of rubidium bromide under nanoconfinement.
Gubbins, K. E., & Meunier, M. Molecular Simulation. (2012). Molecular simulation 25th anniversary symposium: A festschrift for Professor N. Quirke.
2011
Gubbins, K. E., Liu, Y. C., Moore, J. D., & Palmer, J. C. Physical Chemistry Chemical Physics. (2011). The role of molecular modeling in confined systems: Impact and prospects.
Palmer, J. C., Moore, J. D., Brennan, J. K., & Gubbins, K. E. Journal of Physical Chemistry Letters. (2011). Simulating local adsorption isotherms in structurally complex porous materials: A direct assessment of the slit pore model.
Palmer, J. C., Moore, J. D., Brennan, J. K., & Gubbins, K. E. Adsorption. (2011). Adsorption and diffusion of argon in disordered nanoporous carbons.
Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., & Gubbins, K. E. Physical Chemistry Chemical Physics. (2011). Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons.
Palmer, J. C., Moore, J. D., Roussel, T. J., Brennan, J. K., & Gubbins, K. E. Physical Chemistry Chemical Physics. (2011). Adsorptive behavior of CO2, CH4 and their mixtures in carbon nanospace: a molecular simulation study.
Jazdzewska, M., Sliwinska-Bartkowiak, M. M., Beskrovnyy, A. I., Vasilovskiy, S. G., Ting, S. W., Chan, K. Y., Huang, L. L., & Gubbins, K. E. Physical Chemistry Chemical Physics. (2011). Novel ice structures in carbon nanopores: pressure enhancement effect of confinement.
Long, Y., Palmer, J. C., Coasne, B., Sliwinska-Bartkowiak, M., & Gubbins, K. E. Physical Chemistry Chemical Physics. (2011). Pressure enhancement in carbon nanopores: A major confinement effect.
Petit, C., Huang, L. L., Jagiello, J., Kenvin, J., Gubbins, K. E., & Bandosz, T. J. Langmuir. (2011). Toward understanding reactive adsorption of ammonia on Cu-MOF/Graphite oxide nanocomposites.
2010
Huang, L. P., Liu, Y. C., Gubbins, K. E., & Nardelli, M. B. Applied Physics Letters. (2010). Ti-decorated C-60 as catalyst for hydrogen generation and storage.
Palmer, J. C., Llobet, A., Yeon, S. H., Fischer, J. E., Shi, Y., Gogotsi, Y., & Gubbins, K. E. Carbon. (2010). Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics.
Gubbins, K. E., & Moore, J. D. Industrial & Engineering Chemistry Research. (2010). Molecular modeling of matter: Impact and prospects in engineering.
Moore, J. D., Palmer, J. C., Liu, Y. C., Roussel, T. J., Brennan, J. K., & Gubbins, K. E. Applied Surface Science. (2010). Adsorption and diffusion of argon confined in ordered and disordered microporous carbons.
Liu, Y. C., Moore, J. D., Roussel, T. J., & Gubbins, K. E. Physical Chemistry Chemical Physics. (2010). Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles.
Chen, Q., Moore, J. D., Liu, Y. C., Roussel, T. J., Wang, Q., Wu, T., & Gubbins, K. E. Journal of Chemical Physics. (2010). Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes.
Coasne, B., Czwartos, J., Sliwinska-Bartkowiak, M., & Gubbins, K. E. Journal of Chemical Physics. (2010). Freezing of mixtures confined in silica nanopores: Experiment and molecular simulation.
Liu, Y. C., Huang, L. P., Gubbins, K. E., & Nardelli, M. B. Journal of Chemical Physics. (2010). Dissociation of water over Ti-decorated C-60.
Sliwinska-Bartkowiak, M., Jazdzewska, M., Gubbins, K. E., & Huang, L. L. Journal of Chemical and Engineering Data. (2010). Melting behavior of bromobenzene within carbon nanotubes.
2009
Roussel, T., Bichara, C., Gubbins, K. E., & Pellenq, R. J. M. Journal of Chemical Physics. (2009). Hydrogen storage enhanced in Li-doped carbon replica of zeolites: A possible route to achieve fuel cell demand.
Bhattacharya, S., Coasne, B., Hung, F. R., & Gubbins, K. E. Langmuir. (2009). Modeling micelle-templated mesoporous material SBA-15: atomistic model and Gas adsorption studies.
Huang, L. P., Rocca, D., Baroni, S., Gubbins, K. E., & Nardelli, M. B. Journal of Chemical Physics. (2009). Molecular design of photoactive acenes for organic photovoltaics.
Chen, Q., Wang, Q., Liu, Y. C., Wu, T., Kang, Y., Moore, J. D., & Gubbins, K. E. Journal of Chemical Physics. (2009). Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes.
Palmer, J. C., Brennan, J. K., Hurley, M. M., Balboa, A., & Gubbins, K. E. Carbon. (2009). Detailed structural models for activated carbons from molecular simulation.
Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., & Gubbins, K. E. Langmuir. (2009). Adsorption and structure of benzene on silica surfaces and in nanopores.
Coasne, B., Czwartos, J., Sliwinska-Bartkowiak, M., & Gubbins, K. E. Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. (2009). Effect of pressure on the freezing of pure fluids and mixtures confined in nanopores.
Czwartos, J., Sliwinska-Bartkowiak, M., Coasne, B., & Gubbins, K. E. Pure and Applied Chemistry. (2009). Melting of mixtures in silica nanopores.
Santiso, E. E., Huang, L., Gubbins,K. E., Kostov, M. K., George, A. M., & Nardelli, M. B. (2009). Ab initio simulations of chemical reactions in nanostructured carbon materials.
2008
Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. Journal of Chemical Physics. (2008). A Remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons.
Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. Adsorption. (2008). Isomerization kinetics of small hydrocarbons in confinement.
Liu, Y. C., Shen, J. W., Gubbins, K. E., Moore, J. D., Wu, T., & Wang, Q. Physical Review. B, Condensed Matter and Materials Physics. (2008). Diffusion dynamics of water controlled by topology of potential energy surface inside carbon nanotubes.
Shao, Q., Huang, L. L., Zhou, J., Lu, L. H., Zhang, L. Z., Lu, X. H., Jiang, S. Y., Gubbins, K. E., & Shen, W. F. Physical Chemistry Chemical Physics. (2008). Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes.
Turner, C. H., Brennan, J. K., Lisal, M., Smith, W. R., Johnson, J. K., & Gubbins, K. E. Molecular Simulation. (2008). Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review.
Huang, L. P., Santiso, E. E., Nardelli, M. B., & Gubbins, K. E. Journal of Chemical Physics. (2008). Catalytic role of carbons in methane decomposition for CO- and CO2-free hydrogen generation.
Sliwinska-Bartkowiak, M., Jazdzewska, M., Huang, L. L., & Gubbins, K. E. Physical Chemistry Chemical Physics. (2008). Melting behavior of water in cylindrical pores: carbon nanotubes and silica glasses.
Lisal, M., Cosoli, P., Smith, W. R., Jain, S. K., & Gubbins, K. E. Fluid Phase Equilibria. (2008). Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons.
2007
Jain, S. K., & Gubbins, K. E. Langmuir. (2007). Ring connectivity: Measuring network connectivity in network covalent solids.
Coasne, B., Jain, S. K., & Gubbins, K. E. European Physical Journal. Special Topics. (2007). Adsorption and dynamics of argon in porous carbons.
Santiso, E. E., Kostov, M. K., George, A. M., Nardelli, M. B., & Gubbins, K. E. Applied Surface Science. (2007). Confinement effects on chemical reactions – Toward an integrated rational catalyst design.
Bock, H., Gubbins, K. E., & Klapp, S. H. L. Physical Review Letters. (2007). Coarse graining of nonbonded degrees of freedom.
Coasne, B., Jain, S. K., Naamar, L., & Gubbins, K. E. Physical Review. B, Condensed Matter and Materials Physics. (2007). Freezing of argon in ordered and disordered porous carbon.
Bock, H., Gubbins, K. E., & Schoen, M. Journal of Physical Chemistry. C. (2007). Anisotropic self-diffusion in nanofluidic structures.
Shao, Q., Huang, L. L., Zhou, J., Lu, L. H., Zhang, L. Z., Lu, X. H., Jiang, S. Y., Gubbins, K. E., Zhu, Y. D., & Shen, W. F. Journal of Physical Chemistry. C. (2007). Molecular dynamics study on diameter effect in structure of ethanol molecules confined in single-walled carbon nanotubes.
Dietsch, O., Eltekov, A., Bock, H., Gubbins, K. E., & Findenegg, G. H. Journal of Physical Chemistry. C. (2007). Crossover from normal to inverse temperature dependence in the adsorption of nonionic surfactants at hydrophilic surfaces and pore walls.
Coasne, B., Alba-Simionesco, C., Audonnet, F., Dosseh, G., & Gubbins, K. E. Adsorption. (2007). Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas.
Hung, F. R., Bhattacharya, S., Coasne, B., Thommes, M., & Gubbins, K. E. Adsorption. (2007). Argon and krypton adsorption on templated mesoporous silicas: molecular simulation and experiment.
Ratajczak, B., Sliwinska-Bartkowiak, M., Coasne, B., & Gubbins, K. E. Journal of Non-crystalline Solids. (2007). An apparent critical point in binary mixtures of m-nitrotoluene with n-alkanes; experimental and simulation study.
2006
Coasne, B., Hung, F. R., Pellenq, R. J. M., Siperstein, F. R., & Gubbins, K. E. Langmuir. (2006). Adsorption of sample gases in MCM-41 materials: The role of surface roughness.
Silbermann, J. R., Klapp, S. H. L., Schoen, M., Chennamsetty, N., Bock, H., & Gubbins, K. E. Journal of Chemical Physics. (2006). Mesoscale modeling of complex binary fluid mixtures: Towards an atomistic foundation of effective potentials.
Striolo, A., Chialvo, A. A., Cummings, P. T., & Gubbins, K. E. Journal of Chemical Physics. (2006). Simulated water adsorption in chemically heterogeneous carbon nanotubes.
Alba-Simionesco, C., Coasne, B., Dosseh, G., Dudziak, G., Gubbins, K. E., Radhakrishnan, R., & Sliwinska-Bartkowiak, M. Journal of Physics. Condensed Matter. (2006). Effects of confinement on freezing and melting.
Bhattacharya, S., & Gubbins, K. E. Langmuir. (2006). Fast method for computing pore size distributions of model materials.
Santiso, E. E., George, A. M., Gubbins, K. E., & Nardelli, M. B. Journal of Chemical Physics. (2006). Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde.
Coasne, B., Jain, S. K., & Gubbins, K. E. Physical Review Letters. (2006). Freezing of fluids confined in a disordered nanoporous structure.
Coasne, B., Gubbins, K. E., Hung, F. R., & Jain, S. K. Molecular Simulation. (2006). Adsorption and structure of argon in activated porous carbons.
Nguyen, T. X., Bhatia, S. K., Jain, S. K., & Gubbins, K. E. Molecular Simulation. (2006). Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies.
Jain, S. K., Gubbins, K. E., Pellenq, R. J. M., & Pikunic, J. P. Carbon. (2006). Molecular modeling and adsorption properties of porous carbons.
Jain, S. K., Pellenq, R. J. M., Pikunic, J. P., & Gubbins, K. E. Langmuir. (2006). Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method.
Coasne, B., Jain, S. K., & Gubbins, K. E. Molecular Physics. (2006). Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons.
Ohba, T., Inaguma, Y., Kondo, A., Kanoh, H., Noguchi, H., Gubbins, K. E., Kajiro, H., & Kaneko, K. Journal of Experimental Nanoscience. (2006). GCMC simulations of dynamic structural change of Cu-organic crystals with N-2 adsorption.
Hung, F. R., Coasne, B., Gubbins, K. E., Siperstein, F. R., Thommes, M., & Sliwinska-Bartkowiak, M. Studies in Surface Science and Catalysis. (2006). A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials.
Coasne, B., Czwartos, J., Gubbins, K. E., Hung, F. R.,& Sliwinska-Bartkowiak, M. Studies in Surface Science and Catalysis. (2006). Confinement effects on freezing of binary mixtures.
Bhattacharya, S., Coasne, B., Hung, F. R., & Gubbins, K. E. Studies in Surface Science and Catalysis. (2006). Modeling triblock surfactant templated mesoporous silicas (MCF and SBA-15): A mimetic simulation study.
Jain, S. K., Fuhr, J., Pellenq, R. J. M., Pikunic, J. P., Bichara, C., & Gubbins, K. E. Studies in Surface Science and Catalysis. (2006). Stability of porous carbon structures obtained from reverse Monte Carlo using tight binding and bond order Hamiltonians.
2005
Colina, C. M., & Gubbins, K. E. Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. (2005). Vapor-liquid and vapor-liquid-liquid equilibria of carbon dioxide/n-perfluoroalkane/n-alkane ternary mixtures.
Bock, H., Gubbins, K. E., & Ayappa, K. G. Journal of Chemical Physics. (2005). Solid/solid phase transitions in confined thin films: A zero temperature approach.
Chennamsetty, N., Bock, H., Scanu, L. F., Siperstein, F. R., & Gubbins, K. E. Journal of Chemical Physics. (2005). Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide.
Hung, F. R., Gubbins, K. E., Radhakrishnan, R., Szostak, K., Beguin, F., Dudziak, G., & Sliwinska-Bartkowiak, M. Applied Physics Letters. (2005). Freezing/melting of Lennard-Jones fluids in carbon nanotubes.
Hung, F. R., Coasne, B., Santiso, E. E., Gubbins, K. E., Siperstein, F. R., & Sliwinska-Bartkowiak, M. Journal of Chemical Physics. (2005). Molecular modeling of freezing of simple fluids confined within carbon nanotubes.
Pikunic, J., Llewellyn, P., Pellenq, R., & Gubbins, K. E. Langmuir. (2005). Argon and nitrogen adsorption in disordered nanoporous carbons: Simulation and experiment.
Striolo, A., Chialvo, A. A., Gubbins, K. E., & Cummings, P. T. Journal of Chemical Physics. (2005). Water in carbon nanotubes: Adsorption isotherms and thermodynamic properties from molecular simulation.
Coasne, B., Gubbins, K. E., & Pellenq, R. J. M. Physical Review. B, Condensed Matter and Materials Physics. (2005). Domain theory for capillary condensation hysteresis.
Coasne, B., Hung, F. R., Siperstein, F. R., & Gubbins, K. E. Annales De Chimie, Science Des Materiaux. (2005). Molecular simulation of gas adsorption in realistic models of silica nanopores.
Kostov, M. K., Santiso, E. E., George, A. M., Gubbins, K. E., & Nardelli, M. B. Physical Review Letters. (2005). Dissociation of water on defective carbon substrates.
Czwartos, J., Coasne, B., Gubbins, K. E., Hung, F. R., & Sliwinska-Bartkowiak, M. Molecular Physics. (2005). Freezing and melting of azeotropic mixtures confined in nanopores: experiment and molecular simulation.
Chennamsetty, N., Bock, H., & Gubbins, K. E. Molecular Physics. (2005). Coarse-grained potentials from Widom’s particle insertion method.
Striolo, A., Gubbins, K. E., Gruszkiewicz, M. S., Cole, D. R., Simonson, J. M., & Chialvo, A. A. Langmuir. (2005). Effect of temperature on the adsorption of water in porous carbons.
Bhattacharya, S., & Gubbins, K. E. Journal of Chemical Physics. (2005). Modeling triblock surfactant-templated mesostructured cellular foams.
Coasne, B., Gubbins, K. E., & Pellenq, R. J. M. Adsorption. (2005). Temperature effect on adsorption/desorption isotherms for a simple fluid confined within various nanopores.
Coasne, B., Czwartos, J., Gubbins, K. E., Hung, F. R., & Sliwinska-Bartkowiak, M. Adsorption. (2005). Freezing of mixtures confined in a slit nanopore.
Striolo, A., Gubbins, K. E., Chialvo, A. A., & Cummings, P. T. Adsorption. (2005). The effect of pore connectivity on water adsorption isotherms in non-activated graphitic nanopores.
Jain, S. K., Pikunic, J. P., Pellenq, R. J. M., Gubbins, K. E. Adsorption. (2005). Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation.
Striolo, A., Naicker, P. K., Chialvo, A. A., Cummings, P. T., & Gubbins, K. E. Adsorption. (2005). Simulated water adsorption isotherms in hydrophilic and hydrophobic cylindrical nanopores.
Jazdzewska, M., Hung, F. R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. Physical Chemistry Chemical Physics. (2005). An experimental study of melting of CCl4 in carbon nanotubes.
Santiso, E. E., George, A. M., Turner, C. H., Kostov, M. K., Gubbins, K. E., Buongiorno-Nardelli, M., & Sliwinska-Bartkowiak, M. Applied Surface Science. (2005). Adsorption and catalysis: The effect of confinement on chemical reactions.
2004
Scanu, L. F., Gubbins, K. E., & Hall, C. K. Langmuir. (2004). Lattice Monte Carlo simulations of phase separation and micellization in supercritical CO2/surfactant systems: Effect of CO2 density.
Bock, H., & Gubbins, K. E. Physical Review Letters. (2004). Anomalous temperature dependence of surfactant self-assembly from aqueous solution.
Walker, T. A., Colina, C. M., Gubbins, K. E., & Spontak, R. J. Macromolecules. (2004). Thermodynamics of poly(dimethylsiloxane)/poly(ethylmethylsiloxane) (PDMS/PEMS) blends in the presence of high-pressure CO2.
Hung, F. R., Dudziak, G., Sliwinska-Bartkowiak, M., & Gubbins, K. E. Molecular Physics. (2004). Freezing/melting behaviour within carbon nanotubes.
Striolo, A., Gubbins, K. E., Chialvo, A. A., & Cummings, P. T. Molecular Physics. (2004). Simulated water adsorption isotherms in carbon nanopores.
Striolo, A., Colina, C. M., Gubbins, K. E., Elvassore, N., & Lue, L. Molecular Simulation. (2004). The depletion attraction between pairs of colloid particles in polymer solution.
Colina, C. M., Galindo, A., Blas, F. J., & Gubbins, K. E. Fluid Phase Equilibria. (2004). Phase behavior of carbon dioxide mixtures with n-alkanes and n-perfluoroalkanes.
Coasne, B., Gubbins, K. E., & Pellenq, R. J. M. Particle & Particle Systems Characterization. (2004). A grand canonical Monte Carlo study of adsorption and capillary phenomena in nanopores of various morphologies and topologies: Testing the BET and BJH characterization methods.
Gubbins, K. E., & Pellenq, R. J. M. Molecular Simulation. (2004). Special issue: Multi-scale molecular modeling.
Santiso, E. E., & Gubbins, K. E. Molecular Simulation. (2004). Multi-scale molecular modeling of chemical reactivity.
Murad, S., & Gubbins, K. E. Molecular Physics. (2004). Tribute – Jack Gordon Powles – A celebration of his 80th birthday.
Coasne, B., Czwartos, J., Gubbins, K. E., Hung, F. R., & Sliwinska-Bartkowiak, M. Molecular Physics. (2004). Freezing and melting of binary mixtures confined in a nanopore.
Brennan, J. K., Lisal, M., Gubbins, K. E., & Rice, B. M. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. (2004). Reaction ensemble molecular dynamics: Direct simulation of the dynamic equilibrium properties of chemically reacting mixtures.
2003
Lisal, M., Hall, C. K., Gubbins, K. E., & Panagiotopoulos, A. Z. Molecular Simulation. (2003). Formation of Spherical Micelles in a supercritical Solvent: Lattice Monte Carlo simulation and multicomponent solution model.
Siperstein, F. R., & Gubbins, K. E. Langmuir. (2003). Phase separation and liquid crystal self-assembly in surfactant-inorganic-solvent systems.
Colina, C. M., Olivera-Fuentes, C. G., Siperstein, E., Lisal, M., & Gubbins, K. E. Molecular Simulation. (2003). Thermal properties of supercritical carbon dioxide by Monte Carlo simulations.
Turner, C. H., & Gubbins, K. E. Journal of Chemical Physics. (2003). Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction.
Pikunic, J., Clinard, C., Cohaut, N., Gubbins, K. E., Guet, J. M., Pellenq, R. J. M., Rannou, I., & Rouzaud, J. N. Langmuir. (2003). Structural Modeling of porous carbons: Constrained reverse Monte Carlo method.
Striolo, A., Chialvo, A. A., Cummings, P. T., & Gubbins, K. E. Langmuir. (2003). Water adsorption in carbon-slit nanopores.
Figueroa-Gerstenmaier, S., Avalos, J. B., Gelb, L. D., Gubbins, K. E., & Vega, L. F. Langmuir. (2003). Pore size distribution of porous glasses: A test of the independent pore model.
Pikunic, J., & Gubbins, K. E. European Physical Journal. E, Soft Matter. (2003). Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons.
Bandosz, T. J., Biggs, M. J., Gubbins, K. E., Hattori, Y., Iiyama, T., Kaneko, K., Pikunic, J., & Thomson, K. T. Chemistry and Physics of Carbon. (2003). Molecular models of porous carbons.
2002
Radhakrishnan, R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. Journal of Chemical Physics. (2002). Global phase diagrams for freezing in porous media.
Lisal, M., Hall, C. K., Gubbins, K. E., & Panagiotopoulos, A. Z. Journal of Chemical Physics. (2002). Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations.
Turner, C. H., Brennan, J. K., Johnson, J. K., & Gubbins, K. E. Journal of Chemical Physics. (2002). Effect of confinement by porous materials on chemical reaction kinetics.
Colina, C. M., Turrens, L. F., Gubbins, K. E., Olivera-Fuentes, C., & Vega, L. F. Industrial & Engineering Chemistry Research. (2002). Predictions of the Joule-Thomson inversion curve for the n- alkane series and carbon dioxide from the Soft-SAFT equation of state.
Gavalda, S., Gubbins, K. E., Hanzawa, Y., Kaneko, K., & Thomson, K. T. Langmuir. (2002). Nitrogen adsorption in carbon aerogels: A molecular simulation study.
Lisal, M., Hall, C. K., Gubbins, K. E., & Panagiotopoulos, A. Z. Fluid Phase Equilibria. (2002). Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations.
Colina, C. M., Hall, C. K., & Gubbins, K. E. Fluid Phase Equilibria. (2002). Phase behavior of PVAC-PTAN block copolymer in supercritical carbon dioxide using SAFT.
Brennan, J. K., Thomson, K. T., & Gubbins, K. E. Langmuir. (2002). Adsorption of water in activated carbons: Effects of pore blocking and connectivity.
Radhakrishnan, R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. Physical Review Letters. (2002). Existence of a hexatic phase in porous media.
Colina, C. M., Lisal, M., Siperstein, F. R., & Gubbins, K. E. Fluid Phase Equilibria. (2002). Accurate CO2 Joule-Thomson inversion curve by molecular simulations.
Pikunic, J., Gubbins, K. E., Pellenq, R. J. M., Cohaut, N., Rannou, I., Gueth, J. M., Clinard, C., & Rouzaud, J. N. Applied Surface Science. (2002). Realistic molecular models for saccharose-based carbons.
Turner, C. H., Brennan, J. K., Pikunic, J., & Gubbins, K. E. Applied Surface Science. (2002). Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores.
Siperstein, F. R., & Gubbins, K. E. (2002). Influence of synthesis conditions on surface heterogeneity of M41 type materials studied with lattice Monte Carlo.
Sliwinska-Bartkowiak, M., Dudziak, G., Radhakrishnan, R., & Gubbins, K. E. (2002). Freezing in mesopores: Aniline in silica glasses and MCM-41.
Pikunic, J., Clinard, C., Cohaut, N., Gubbins, K. E., Guet, J. M., Pellenq, R. J. M., Rannou, I., & Rouzaud, J. N. (2002). Reconstruction method for the characterization of porous carbons.
2001
Sliwinska-Bartkowiak, M., Dudziak, G., Sikorski, R., Gras, R., Radhakrishnan, R., & Gubbins, K. E. Journal of Chemical Physics. (2001). Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation.
Turner, C. H., Johnson, J. K., & Gubbins, K. E. Journal of Chemical Physics. (2001). Effect of confinement on chemical reaction equilibria: The reactions 2NO <->(NO)(2) and N-2+3H(2)<-> 2NH(3) in carbon micropores.
Sliwinska-Bartkowiak, M., Dudziak, G., Sikorski, R., Gras, R., Gubbins, K. E., & Radhakrishnan, R. Physical Chemistry Chemical Physics. (2001). Dielectric studies of freezing behavior in porous materials: Water and methanol in activated carbon fibres.
Sliwinska-Bartkowiak, M., Dudziak, G., Sikorski, R., Gras, R., Gubbins, K. E., Radhakrishnan, R., & Kaneko, K. Polish Journal of Chemistry. (2001). Freezing behavior in porous materials: Theory and experiments.
Muller, E. A., & Gubbins, K. E. Industrial & Engineering Chemistry Research. (2001). Molecular-based equations of state for associating fluids: A review of SAFT and related approaches.
Sliwinska-Bartkowiak, M., Dudziak, G., Gras, R., Sikorski, R., Radhakrishnan, R., & Gubbins, K. E. Colloids and Surfaces. A, Physicochemical and Engineering Aspects. (2001). Freezing behavior in porous glasses and MCM-41.
Gavalda, S., Kaneko, K., Thomson, K. T., & Gubbins, K. E. Colloids and Surfaces. A, Physicochemical and Engineering Aspects. (2001). Molecular modeling of carbon aerogels.
Brennan, J. K., Bandosz, T. J., Thomson, K. T., & Gubbins, K. E. Colloids and Surfaces. A, Physicochemical and Engineering Aspects. (2001). Water in porous carbons.
Turner, C. H., Pikunic, J., & Gubbins, K. E. Molecular Physics. (2001). Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores.
Sliwinska-Bartkowiak, M., Radhakrishnan, R., & Gubbins, K. E. Molecular Simulation. (2001). Effect of confinement on melting in slit-shaped pores: Experimental and simulation study of aniline in activated carbon fibers.
Siperstein, F. R., & Gubbins, K. E. Molecular Simulation. (2001). Synthesis and characterization of templated mesoporous materials using molecular simulation.
Travis, K. P., & Gubbins, K. E. Molecular Simulation. (2001). Computer simulation of isothermal mass transport in graphite slit pores.
2000
Travis, K. P., & Gubbins, K. E. Journal of Chemical Physics. (2000). Poiseuille flow of Lennard-Jones fluids in narrow slit pores.
Muller, E. A., Hung, F. R., & Gubbins, K. E. Langmuir. (2000). Adsorption of water vapor-methane mixtures on activated carbons.
Radhakrishnan, R., Gubbins, K. E., & Sliwinska-Bartkowiak, M. Journal of Chemical Physics. (2000). Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram.
Thomson, K. T., & Gubbins, K. E. Langmuir. (2000). Modeling structural morphology of microporous carbons by reverse Monte Carlo.
Travis, K. P., & Gubbins, K. E. Molecular Simulation. (2000). Combined diffusive and viscous transport of methane in a carbon slit pore.
Shevade, A. V., Jiang, S. Y., & Gubbins, K. E. Journal of Chemical Physics. (2000). Molecular simulation study of water-methanol mixtures in activated carbon pores.
Miyahara, M., Kanda, H., Higashitani, K., & Gubbins, K. E. Characterization of Porous Solids V. (2000). Molecular simulation study on freezing in nano-pores.
Lastoskie, C. M., & Gubbins, K. E. Characterization of Porous Solids V. (2000). Characterization of porous materials using density functional theory and molecular simulation.
Geld, L. D., & Gubbins, K. E. Characterization of Porous Solids V. (2000). Characterization of controlled pore glasses: molecular simulations of adsorption.
Sliwinska-Bartkowiak, M., Gras, J., Sikorski, R., Dudziak, G., Radhakrishnan, R., & Gubbins, K. E. Characterization of Porous Solids V. (2000). Experimental and simulation studies of melting and freezing in porous glasses.
1999
Gelb, L. D., & Gubbins, K. E. Langmuir. (1999). Pore size distributions in porous glasses: A computer simulation study.
McCallum, C. L., Bandosz, T. J., McGrother, S. C., Muller, E. A., & Gubbins, K. E. Langmuir. (1999). A molecular model for adsorption of water on activated carbon: comparison of simulation and experiment.
Radhakrishnan, R., & Gubbins, K. E. Molecular Physics. (1999). Free energy studies of freezing in slit pores: an order- parameter approach using Monte Carlo simulation.
Button, J. K., & Gubbins, K. E. Fluid Phase Equilibria. (1999). SAFT prediction of vapour-liquid equilibria of mixtures containing carbon dioxide and aqueous monoethanolamine or diethanolamine.
Gelb, L. D., & Gubbins, K. E. Molecular Physics. (1999). Correlation functions of adsorbed fluids in porous glass: a computer simulation study.
Kaneko, K., Watanabe, A., Liyama, T., Radhakrishan, R., & Gubbins, K. E. Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical. (1999). A remarkable elevation of freezing temperature of CCl4 in graphitic micropores.
Suzuki, T., Liyama, T., Gubbins, K. E., & Kaneko, K. Langmuir. (1999). Quasi-symmetry structure of CCl4 molecular assemblies in a graphitic nanopore: A grand canonical Monte Carlo simulation.
Travis, K. P., & Gubbins, K. E. Langmuir. (1999). Transport diffusion of oxygen-nitrogen mixtures in graphite pores: A nonequilibrium molecular dynamics (NEMD) study.
Sliwinska-Bartkowiak, M., Gras, J., Sikorski, R., Radhakrishnan, R., Gelb, L., & Gubbins, K. E. Langmuir. (1999). Phase transitions in pores: experimental and simulation studies of melting and freezing.
Radhakrishnan, R., Gubbins, K. E., Watanabe, A., & Kaneko, K. Journal of Chemical Physics. (1999). Freezing of simple fluids in microporous activated carbon fibers: comparison of simulation and experiment.
McGrother, S. C., & Gubbins, K. E. Molecular Physics. (1999). Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores.
Shevade, A. V., Jiang, S. Y., & Gubbins, K. E. Molecular Physics. (1999). Adsorption of water-methanol mixtures in carbon and aluminosilicate pores: a molecular simulation study.
Gelb, L. D., Gubbins, K. E., Radhakrishnan, R., & Sliwinska-Bartkowiak, M. Reports on Progress in Physics. (1999). Phase separation in confined systems.