Year |
Citation |
Score |
2023 |
An R, Addington CK, Long Y, Rotnicki K, Śliwinska-Bartkowiak M, Thommes M, Gubbins KE. The Nanoscale Wetting Parameter and Its Role in Interfacial Phenomena: Phase Transitions in Nanopores. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 38095601 DOI: 10.1021/acs.langmuir.3c01925 |
0.808 |
|
2023 |
Shi K, Smith ER, Santiso EE, Gubbins KE. A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges. The Journal of Chemical Physics. 158: 040901. PMID 36725519 DOI: 10.1063/5.0132487 |
0.794 |
|
2021 |
Shi K, Santiso EE, Gubbins KE. Can we define a unique microscopic pressure in inhomogeneous fluids? The Journal of Chemical Physics. 154: 084502. PMID 33639773 DOI: 10.1063/5.0044487 |
0.803 |
|
2020 |
Shi K, Shen Y, Santiso EE, Gubbins KE. Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube. Journal of Chemical Theory and Computation. PMID 32786919 DOI: 10.1021/Acs.Jctc.0C00607 |
0.805 |
|
2020 |
Long Y, Palmer JC, Coasne B, Shi K, Sliwińska-Bartkowiak M, Gubbins KE. Reply to the 'Comment on "Pressure enhancement in carbon nanopores: a major confinement effect"' by D. van Dijk, Phys. Chem. Chem. Phys., 2020, 22, DOI: 10.1039/C9CP02890K. Physical Chemistry Chemical Physics : Pccp. PMID 32338271 DOI: 10.1039/C9Cp04289J |
0.812 |
|
2020 |
Shi K, Santiso EE, Gubbins KE. Conformal Sites Theory for Adsorbed Films on Energetically Heterogeneous Surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 31983207 DOI: 10.1021/Acs.Langmuir.9B03633 |
0.809 |
|
2019 |
Shi K, Santiso EE, Gubbins KE. Bottom-up Approach to the Coarse-grained Surface Model: Effective Solid-fluid Potentials for Adsorption on Heterogeneous Surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 30955335 DOI: 10.1021/Acs.Langmuir.9B00440 |
0.809 |
|
2018 |
Addington CK, Long Y, Gubbins KE. The pressure in interfaces having cylindrical geometry. The Journal of Chemical Physics. 149: 084109. PMID 30193498 DOI: 10.1063/1.5037054 |
0.834 |
|
2018 |
Shi K, Gu K, Shen Y, Srivastava D, Santiso EE, Gubbins KE. High-density equation of state for a two-dimensional Lennard-Jones solid. The Journal of Chemical Physics. 148: 174505. PMID 29739216 DOI: 10.1063/1.5029488 |
0.787 |
|
2018 |
Gubbins KE, Gu K, Huang L, Long Y, Mansell JM, Santiso EE, Shi K, Śliwińska-Bartkowiak M, Srivastava D. Surface-Driven High-Pressure Processing Engineering. 4: 311-320. DOI: 10.1016/J.Eng.2018.05.004 |
0.787 |
|
2017 |
Srivastava D, Turner CH, Santiso EE, Gubbins KE. The Nitric Oxide Dimer Reaction in Carbon Nano-Pores. The Journal of Physical Chemistry. B. PMID 29241009 DOI: 10.1021/Acs.Jpcb.7B10876 |
0.83 |
|
2017 |
Srivastava D, Santiso E, Gubbins KE. Pressure Enhancement in Confined Fluids: Effect of Molecular Shape and Fluid-Wall Interactions. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28910534 DOI: 10.1021/Acs.Langmuir.7B02260 |
0.825 |
|
2017 |
Srivastava D, Santiso E, Gubbins KE, Barroso da Silva FL. Computationally mapping pKa shifts due to the presence of a polyelectrolyte chain around whey proteins. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28859478 DOI: 10.1021/Acs.Langmuir.7B02271 |
0.766 |
|
2017 |
An R, Huang L, Mineart KP, Dong Y, Spontak RJ, Gubbins KE. Adhesion and friction in polymer films on solid substrates: conformal sites analysis and corresponding surface measurements. Soft Matter. PMID 28422244 DOI: 10.1039/C7Sm00261K |
0.491 |
|
2017 |
Jain SK, Pellenq RJ, Gubbins KE, Peng X. Molecular Modeling and Adsorption Properties of Ordered Silica Templated CMK Mesoporous Carbons. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28165248 DOI: 10.1021/Acs.Langmuir.6B04169 |
0.65 |
|
2017 |
Addington CK, Mansell JM, Gubbins KE. Computer simulation of conductive linear sulfur chains confined in carbon nanotubes Molecular Simulation. 43: 519-525. DOI: 10.1080/08927022.2016.1269259 |
0.824 |
|
2016 |
Cattes SM, Gubbins KE, Schoen M. Mean-field density functional theory of a nanoconfined classical, three-dimensional Heisenberg fluid. I. The role of molecular anchoring. The Journal of Chemical Physics. 144: 194704. PMID 27208962 DOI: 10.1063/1.4949330 |
0.402 |
|
2016 |
Hu Y, Huang L, Zhao S, Liu H, Gubbins KE. Effect of confinement in nano-porous materials on the solubility of a supercritical gas Molecular Physics. 114: 3294-3306. DOI: 10.1080/00268976.2016.1229871 |
0.605 |
|
2016 |
Domin K, Chan K, Yung H, Gubbins KE, Jarek M, Sterczynska A, Sliwinska-Bartkowiak M. Structure of Ice in Confinement: Water in Mesoporous Carbons Journal of Chemical & Engineering Data. 61: 4252-4260. DOI: 10.1021/Acs.Jced.6B00607 |
0.55 |
|
2015 |
An R, Huang L, Long Y, Kalanyan B, Lu X, Gubbins K. Liquid-Solid Nano-friction and Interfacial Wetting. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 26716469 DOI: 10.1021/Acs.Langmuir.5B04115 |
0.627 |
|
2015 |
Huang L, Gubbins KE. Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation Zeitschrift Fur Physikalische Chemie. 229: 1211-1223. DOI: 10.1515/Zpch-2014-0621 |
0.506 |
|
2015 |
Sliwinska-Bartkowiak M, Jazdzewska M, Trafas M, Kaczmarek-Klinowska M, Gubbins KE. Melting of Eutectic Mixtures in Silica and Carbon Nanopores Journal of Chemical & Engineering Data. 60: 3093-3100. DOI: 10.1021/Acs.Jced.5B00131 |
0.418 |
|
2015 |
Gubbins KE. Perturbation theories of the thermodynamics of polar and associating liquids: A historical perspective Fluid Phase Equilibria. DOI: 10.1016/J.Fluid.2015.12.043 |
0.324 |
|
2014 |
Huang L, Gubbins KE, Li L, Lu X. Water on titanium dioxide surface: a revisiting by reactive molecular dynamics simulations. Langmuir : the Acs Journal of Surfaces and Colloids. 30: 14832-40. PMID 25423593 DOI: 10.1021/La5037426 |
0.516 |
|
2014 |
Coasne B, Long Y, Gubbins KE. Pressure effects in confined nanophases Molecular Simulation. 40: 721-730. DOI: 10.1080/08927022.2013.829227 |
0.599 |
|
2014 |
Śliwińska-Bartkowiak M, Sterczyńska A, Long Y, Gubbins K. Influence of microroughness on the wetting properties of nano-porous silica matrices Molecular Physics. 112: 2365-2371. DOI: 10.1080/00268976.2014.935820 |
0.525 |
|
2014 |
Gubbins KE, Long Y, Śliwinska-Bartkowiak M. Thermodynamics of confined nano-phases The Journal of Chemical Thermodynamics. 74: 169-183. DOI: 10.1016/J.Jct.2014.01.024 |
0.636 |
|
2013 |
Huang L, Seredych M, Bandosz TJ, van Duin AC, Lu X, Gubbins KE. Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal. The Journal of Chemical Physics. 139: 194707. PMID 24320344 DOI: 10.1063/1.4832039 |
0.554 |
|
2013 |
Long Y, Palmer JC, Coasne B, ?liwinska-Bartkowiak M, Jackson G, Müller EA, Gubbins KE. On the molecular origin of high-pressure effects in nanoconfinement: the role of surface chemistry and roughness. The Journal of Chemical Physics. 139: 144701. PMID 24116635 DOI: 10.1063/1.4824125 |
0.83 |
|
2013 |
Diallo SO, Ja?d?ewska M, Palmer JC, Mamontov E, Gubbins KE, ?liwi?ska-Bartkowiak M. Dynamics of nanoconfined water under pressure. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 88: 022316. PMID 24032841 DOI: 10.1103/Physreve.88.022316 |
0.676 |
|
2013 |
Huang L, Bandosz T, Joshi KL, van Duin AC, Gubbins KE. Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: a ReaxFF molecular dynamics simulation. The Journal of Chemical Physics. 138: 034102. PMID 23343263 DOI: 10.1063/1.4774332 |
0.531 |
|
2013 |
Diallo SO, Jazdzewska M, Palmer JC, Mamontov E, Gubbins KE, Śliwińska-Bartkowiak M. Dynamics of nanoconfined water under pressure Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 88. DOI: 10.1103/PhysRevE.88.022316 |
0.595 |
|
2013 |
Gubbins KE. The theory of non-electrolyte solutions: An historical review Molecular Physics. 111: 3666-3697. DOI: 10.1080/00268976.2013.831140 |
0.339 |
|
2013 |
Long Y, Śliwińska-Bartkowiak M, Drozdowski H, Kempiński M, Phillips KA, Palmer JC, Gubbins KE. High pressure effect in nanoporous carbon materials: Effects of pore geometry Colloids and Surfaces a: Physicochemical and Engineering Aspects. 437: 33-43. DOI: 10.1016/J.Colsurfa.2012.11.024 |
0.833 |
|
2012 |
Greschek M, Gubbins KE, Schoen M. Imprinting substrate structures onto a nematic liquid crystal. The Journal of Chemical Physics. 137: 144703. PMID 23061857 DOI: 10.1063/1.4757391 |
0.33 |
|
2012 |
Huang L, Joshi KL, van Duin AC, Bandosz TJ, Gubbins KE. ReaxFF molecular dynamics simulation of thermal stability of a Cu3(BTC)2 metal-organic framework. Physical Chemistry Chemical Physics : Pccp. 14: 11327-32. PMID 22796865 DOI: 10.1039/C2Cp41511A |
0.477 |
|
2012 |
Wei MJ, Zhang L, Lu L, Zhu Y, Gubbins KE, Lu X. Molecular behavior of water in TiO2 nano-slits with varying coverages of carbon: a molecular dynamics simulation study. Physical Chemistry Chemical Physics : Pccp. 14: 16536-43. PMID 22739402 DOI: 10.1039/C2Cp40687J |
0.398 |
|
2012 |
Śliwińska-Bartkowiak M, Drozdowski H, Kempiński M, Jażdżewska M, Long Y, Palmer JC, Gubbins KE. Structural analysis of water and carbon tetrachloride adsorbed in activated carbon fibres. Physical Chemistry Chemical Physics : Pccp. 14: 7145-53. PMID 22491317 DOI: 10.1039/C2Cp22111J |
0.767 |
|
2012 |
Miao M, Liu Y, Wang Q, Wu T, Huang L, Gubbins KE, Nardelli MB. Activation of water on the TiO2 (110) surface: the case of Ti adatoms. The Journal of Chemical Physics. 136: 064703. PMID 22360211 DOI: 10.1063/1.3682781 |
0.493 |
|
2012 |
Phillips KA, Palmer JC, Gubbins KE. Analysis of the solvation structure of rubidium bromide under nanoconfinement Molecular Simulation. 38: 1209-1220. DOI: 10.1080/08927022.2012.713484 |
0.791 |
|
2012 |
Palmer JC, Gubbins KE. Atomistic models for disordered nanoporous carbons using reactive force fields Microporous and Mesoporous Materials. 154: 24-37. DOI: 10.1016/J.Micromeso.2011.08.017 |
0.676 |
|
2012 |
Long Y, Palmer JC, Coasne B, Śliwinska-Bartkowiak M, Gubbins KE. Under pressure: Quasi-high pressure effects in nanopores Microporous and Mesoporous Materials. 154: 19-23. DOI: 10.1016/J.Micromeso.2011.07.017 |
0.742 |
|
2011 |
Petit C, Huang L, Jagiello J, Kenvin J, Gubbins KE, Bandosz TJ. Toward understanding reactive adsorption of ammonia on Cu-MOF/graphite oxide nanocomposites. Langmuir : the Acs Journal of Surfaces and Colloids. 27: 13043-51. PMID 21970728 DOI: 10.1021/La202924Y |
0.566 |
|
2011 |
Long Y, Palmer JC, Coasne B, Śliwinska-Bartkowiak M, Gubbins KE. Pressure enhancement in carbon nanopores: a major confinement effect. Physical Chemistry Chemical Physics : Pccp. 13: 17163-70. PMID 21879057 DOI: 10.1039/C1Cp21407A |
0.741 |
|
2011 |
Jazdzewska M, Sliwinska-Bartkowiak MM, Beskrovnyy AI, Vasilovskiy SG, Ting SW, Chan KY, Huang L, Gubbins KE. Novel ice structures in carbon nanopores: pressure enhancement effect of confinement. Physical Chemistry Chemical Physics : Pccp. 13: 9008-13. PMID 21451863 DOI: 10.1039/C0Cp02797A |
0.687 |
|
2011 |
Palmer JC, Moore JD, Roussel TJ, Brennan JK, Gubbins KE. Adsorptive behavior of CO2, CH4 and their mixtures in carbon nanospace: a molecular simulation study. Physical Chemistry Chemical Physics : Pccp. 13: 3985-96. PMID 21234499 DOI: 10.1039/C0Cp02281K |
0.833 |
|
2011 |
Coasne B, Alba-Simionesco C, Audonnet F, Dosseh G, Gubbins KE. Adsorption, structure and dynamics of benzene in ordered and disordered porous carbons. Physical Chemistry Chemical Physics : Pccp. 13: 3748-57. PMID 21173972 DOI: 10.1039/C0Cp02205E |
0.452 |
|
2011 |
Gubbins KE, Liu YC, Moore JD, Palmer JC. The role of molecular modeling in confined systems: impact and prospects. Physical Chemistry Chemical Physics : Pccp. 13: 58-85. PMID 21116563 DOI: 10.1039/C0Cp01475C |
0.808 |
|
2011 |
Palmer JC, Moore JD, Brennan JK, Gubbins KE. Simulating local adsorption isotherms in structurally complex porous materials: A direct assessment of the slit pore model Journal of Physical Chemistry Letters. 2: 165-169. DOI: 10.1021/Jz1015668 |
0.82 |
|
2011 |
Palmer JC, Moore JD, Brennan JK, Gubbins KE. Adsorption and diffusion of argon in disordered nanoporous carbons Adsorption. 17: 189-199. DOI: 10.1007/S10450-010-9308-0 |
0.819 |
|
2010 |
Chen Q, Moore JD, Liu YC, Roussel TJ, Wang Q, Wu T, Gubbins KE. Transition from single-file to Fickian diffusion for binary mixtures in single-walled carbon nanotubes. The Journal of Chemical Physics. 133: 094501. PMID 20831318 DOI: 10.1063/1.3469811 |
0.713 |
|
2010 |
Coasne B, Czwartos J, Sliwinska-Bartkowiak M, Gubbins KE. Freezing of mixtures confined in silica nanopores: experiment and molecular simulation. The Journal of Chemical Physics. 133: 084701. PMID 20815584 DOI: 10.1063/1.3464279 |
0.419 |
|
2010 |
Liu Y, Huang L, Gubbins KE, Buongiorno Nardelli M. Dissociation of water over Ti-decorated C60. The Journal of Chemical Physics. 133: 084510. PMID 20815583 DOI: 10.1063/1.3469813 |
0.489 |
|
2010 |
Liu YC, Moore JD, Roussel TJ, Gubbins KE. Dual diffusion mechanism of argon confined in single-walled carbon nanotube bundles. Physical Chemistry Chemical Physics : Pccp. 12: 6632-40. PMID 20422115 DOI: 10.1039/B927152J |
0.737 |
|
2010 |
Ratajczak B, Sliwinska-Bartkowiak M, Koziol T, Coasne B, Gubbins KE. An apparent critical point in binary mixtures of nitrotoluene with alkanes: Experimental and simulation study Journal of Computational Methods in Sciences and Engineering. 10: 575-586. DOI: 10.3233/Jcm-2010-0327 |
0.36 |
|
2010 |
Sliwinska-Bartkowiak M, Jazdzewska M, Gubbins KE, Huang L. Melting Behavior of Bromobenzene within Carbon Nanotubes† Journal of Chemical & Engineering Data. 55: 4183-4189. DOI: 10.1021/Je1002576 |
0.581 |
|
2010 |
Gubbins KE, Moore JD. Molecular modeling of matter: Impact and prospects in engineering Industrial and Engineering Chemistry Research. 49: 3026-3046. DOI: 10.1021/Ie901909C |
0.65 |
|
2010 |
Palmer JC, Llobet A, Yeon SH, Fischer JE, Shi Y, Gogotsi Y, Gubbins KE. Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics Carbon. 48: 1116-1123. DOI: 10.1016/J.Carbon.2009.11.033 |
0.694 |
|
2010 |
Moore JD, Palmer JC, Liu YC, Roussel TJ, Brennan JK, Gubbins KE. Adsorption and diffusion of argon confined in ordered and disordered microporous carbons Applied Surface Science. 256: 5131-5136. DOI: 10.1016/J.Apsusc.2009.12.071 |
0.807 |
|
2009 |
Coasne B, Alba-Simionesco C, Audonnet F, Dosseh G, Gubbins KE. Adsorption and structure of benzene on silica surfaces and in nanopores. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 10648-59. PMID 19670890 DOI: 10.1021/La900984Z |
0.395 |
|
2009 |
Coasne B, Czwartos J, Sliwinska-Bartkowiak M, Gubbins KE. Effect of pressure on the freezing of pure fluids and mixtures confined in nanopores. The Journal of Physical Chemistry. B. 113: 13874-81. PMID 19627116 DOI: 10.1021/Jp9031699 |
0.431 |
|
2009 |
Chen Q, Wang Q, Liu YC, Wu T, Kang Y, Moore JD, Gubbins KE. Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes. The Journal of Chemical Physics. 131: 015101. PMID 19586122 DOI: 10.1063/1.3148025 |
0.682 |
|
2009 |
Huang L, Rocca D, Baroni S, Gubbins KE, Nardelli MB. Molecular design of photoactive acenes for organic photovoltaics. The Journal of Chemical Physics. 130: 194701. PMID 19466849 DOI: 10.1063/1.3133361 |
0.482 |
|
2009 |
Roussel T, Bichara C, Gubbins KE, Pellenq RJ. Hydrogen storage enhanced in Li-doped carbon replica of zeolites: a possible route to achieve fuel cell demand. The Journal of Chemical Physics. 130: 174717. PMID 19425808 DOI: 10.1063/1.3122382 |
0.431 |
|
2009 |
Bhattacharya S, Coasne B, Hung FR, Gubbins KE. Modeling micelle-templated mesoporous material SBA-15: atomistic model and gas adsorption studies. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 5802-13. PMID 19099416 DOI: 10.1021/La801560E |
0.782 |
|
2009 |
Czwartos J, Sliwinska-Bartkowiak M, Coasne B, Gubbins KE. Melting of mixtures in silica nanopores Pure and Applied Chemistry. 81: 1953-1959. DOI: 10.1351/Pac-Con-09-01-15 |
0.357 |
|
2009 |
Palmer JC, Brennan JK, Hurley MM, Balboa A, Gubbins KE. Detailed structural models for activated carbons from molecular simulation Carbon. 47: 2904-2913. DOI: 10.1016/J.Carbon.2009.06.037 |
0.782 |
|
2008 |
Sliwinska-Bartkowiak M, Jazdzewska M, Huang LL, Gubbins KE. Melting behavior of water in cylindrical pores: carbon nanotubes and silica glasses. Physical Chemistry Chemical Physics : Pccp. 10: 4909-19. PMID 18688535 DOI: 10.1039/B808246D |
0.573 |
|
2008 |
Huang L, Santiso EE, Nardelli MB, Gubbins KE. Catalytic role of carbons in methane decomposition for CO- and CO2-free hydrogen generation. The Journal of Chemical Physics. 128: 214702. PMID 18537442 DOI: 10.1063/1.2931456 |
0.788 |
|
2008 |
Shao Q, Huang L, Zhou J, Lu L, Zhang L, Lu X, Jiang S, Gubbins KE, Shen W. Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes. Physical Chemistry Chemical Physics : Pccp. 10: 1896-906. PMID 18368182 DOI: 10.1039/B719033F |
0.663 |
|
2008 |
Santiso EE, Buongiorno Nardelli M, Gubbins KE. A remarkable shape-catalytic effect of confinement on the rotational isomerization of small hydrocarbons. The Journal of Chemical Physics. 128: 034704. PMID 18205515 DOI: 10.1063/1.2819238 |
0.791 |
|
2008 |
Liu Y, Shen J, Gubbins KE, Moore JD, Wu T, Wang Q. Diffusion dynamics of water controlled by topology of potential energy surface inside carbon nanotubes Physical Review B. 77. DOI: 10.1103/Physrevb.77.125438 |
0.709 |
|
2008 |
Heath Turner C, Brennan JK, Lísal M, Smith WR, Karl Johnson J, Gubbins KE. Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review† Molecular Simulation. 34: 119-146. DOI: 10.1080/08927020801986564 |
0.617 |
|
2008 |
Lísal M, Cosoli P, Smith WR, Jain SK, Gubbins KE. Molecular-level simulations of chemical reaction equilibrium for nitric oxide dimerization reaction in disordered nanoporous carbons Fluid Phase Equilibria. 272: 18-31. DOI: 10.1016/J.Fluid.2008.07.015 |
0.649 |
|
2008 |
Bock H, Gubbins KE, Pikunic J. Models of porous carbons Adsorption by Carbons. 103-132. DOI: 10.1016/B978-008044464-2.50009-2 |
0.772 |
|
2008 |
Santiso EE, Nardelli MB, Gubbins KE. Isomerization kinetics of small hydrocarbons in confinement Adsorption. 14: 181-188. DOI: 10.1007/S10450-007-9075-8 |
0.782 |
|
2007 |
Jain SK, Gubbins KE. Ring connectivity: measuring network connectivity in network covalent solids. Langmuir : the Acs Journal of Surfaces and Colloids. 23: 1123-30. PMID 17241022 DOI: 10.1021/La0534017 |
0.533 |
|
2007 |
Coasne B, Jain SK, Gubbins KE. Adsorption and dynamics of argon in porous carbons European Physical Journal: Special Topics. 141: 121-125. DOI: 10.1140/Epjst/E2007-00028-8 |
0.639 |
|
2007 |
Coasne B, Jain SK, Gubbins KE. Erratum: Freezing of Fluids Confined in a Disordered Nanoporous Structure [Phys. Rev. Lett.97, 105702 (2006)] Physical Review Letters. 98. DOI: 10.1103/Physrevlett.98.109902 |
0.526 |
|
2007 |
Coasne B, Jain SK, Naamar L, Gubbins KE. Freezing of argon in ordered and disordered porous carbon Physical Review B. 76. DOI: 10.1103/Physrevb.76.085416 |
0.626 |
|
2007 |
Dietsch O, Eltekov A, Bock H, Gubbins KE, Findenegg GH. Crossover from normal to inverse temperature dependence in the adsorption of nonionic surfactants at hydrophilic surfaces and pore walls Journal of Physical Chemistry C. 111: 16045-16054. DOI: 10.1021/Jp0747656 |
0.394 |
|
2007 |
Shao Q, Huang L, Zhou J, Lu L, Zhang L, Lu X, Jiang S, Gubbins KE, Zhu Y, Shen W. Molecular Dynamics Study on Diameter Effect in Structure of Ethanol Molecules Confined in Single-Walled Carbon Nanotubes† The Journal of Physical Chemistry C. 111: 15677-15685. DOI: 10.1021/Jp0736140 |
0.662 |
|
2007 |
Bock H, Gubbins KE, Schoen M. Anisotropic self-diffusion in nanofluidic structures Journal of Physical Chemistry C. 111: 15493-15504. DOI: 10.1021/Jp071861Y |
0.405 |
|
2007 |
Coasne B, Czwartos J, Gubbins KE, Hung FR, Sliwinska-Bartkowiak M. Confinement effects on freezing of binary mixtures Studies in Surface Science and Catalysis. 160: 667-674. DOI: 10.1016/S0167-2991(07)80086-3 |
0.451 |
|
2007 |
Bhattacharya S, Coasne B, Hung FR, Gubbins KE. Modeling Triblock Surfactant Templated Mesoporous Silicas (MCF and SBA-15): A Mimetic Simulation Study Studies in Surface Science and Catalysis. 160: 527-534. DOI: 10.1016/S0167-2991(07)80068-1 |
0.752 |
|
2007 |
Jain SK, Fuhr J, Pellenq RJ, Pikunic JP, Bichara C, Gubbins KE. Stability of porous carbon structures obtained from reverse monte carlo using tight binding and bond order hamiltonians Studies in Surface Science and Catalysis. 160: 169-176. DOI: 10.1016/S0167-2991(07)80023-1 |
0.815 |
|
2007 |
Ratajczak B, Śliwińska-Bartkowiak M, Coasne B, Gubbins KE. An apparent critical point in binary mixtures of m-nitrotoluene with n-alkanes; experimental and simulation study Journal of Non-Crystalline Solids. 353: 4565-4569. DOI: 10.1016/J.Jnoncrysol.2007.01.090 |
0.342 |
|
2007 |
Santiso EE, Kostov MK, George AM, Nardelli MB, Gubbins KE. Confinement effects on chemical reactions-Toward an integrated rational catalyst design Applied Surface Science. 253: 5570-5579. DOI: 10.1016/J.Apsusc.2006.12.121 |
0.772 |
|
2007 |
Coasne B, Alba-Simionesco C, Audonnet F, Dosseh G, Gubbins KE. Molecular simulation of the adsorption and structure of benzene confined in mesoporous silicas Adsorption. 13: 485-490. DOI: 10.1007/S10450-007-9051-3 |
0.402 |
|
2007 |
Hung FR, Bhattacharya S, Coasne B, Thommes M, Gubbins KE. Argon and krypton adsorption on templated mesoporous silicas: Molecular simulation and experiment Adsorption. 13: 425-437. DOI: 10.1007/S10450-007-9034-4 |
0.771 |
|
2006 |
Alba-Simionesco C, Coasne B, Dosseh G, Dudziak G, Gubbins KE, Radhakrishnan R, Sliwinska-Bartkowiak M. Effects of confinement on freezing and melting. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 18: R15-68. PMID 21697556 DOI: 10.1088/0953-8984/18/6/R01 |
0.618 |
|
2006 |
Jain SK, Pellenq RJ, Pikunic JP, Gubbins KE. Molecular modeling of porous carbons using the hybrid reverse Monte Carlo method. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 9942-8. PMID 17106983 DOI: 10.1021/La053402Z |
0.819 |
|
2006 |
Coasne B, Jain SK, Gubbins KE. Freezing of fluids confined in a disordered nanoporous structure. Physical Review Letters. 97: 105702. PMID 17025829 DOI: 10.1103/Physrevlett.97.105702 |
0.584 |
|
2006 |
Santiso EE, George AM, Gubbins KE, Buongiorno Nardelli M. Effect of confinement by porous carbons on the unimolecular decomposition of formaldehyde. The Journal of Chemical Physics. 125: 084711. PMID 16965043 DOI: 10.1063/1.2220566 |
0.8 |
|
2006 |
Bhattacharya S, Gubbins KE. Fast method for computing pore size distributions of model materials. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 7726-31. PMID 16922556 DOI: 10.1021/La052651K |
0.566 |
|
2006 |
Striolo A, Chialvo AA, Cummings PT, Gubbins KE. Simulated water adsorption in chemically heterogeneous carbon nanotubes. The Journal of Chemical Physics. 124: 74710. PMID 16497073 DOI: 10.1063/1.2171349 |
0.653 |
|
2006 |
Silbermann JR, Klapp SH, Schoen M, Chennamsetty N, Bock H, Gubbins KE. Mesoscale modeling of complex binary fluid mixtures: towards an atomistic foundation of effective potentials. The Journal of Chemical Physics. 124: 74105. PMID 16497028 DOI: 10.1063/1.2161207 |
0.714 |
|
2006 |
Coasne B, Hung FR, Pellenq RJ, Siperstein FR, Gubbins KE. Adsorption of simple gases in MCM-41 materials: the role of surface roughness. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 194-202. PMID 16378420 DOI: 10.1021/La051676G |
0.688 |
|
2006 |
Coasne B, Gubbins KE, Hung FR, Jain SK. Adsorption and structure of argon in activated porous carbons Molecular Simulation. 32: 557-566. DOI: 10.1080/08927020600675707 |
0.788 |
|
2006 |
Nguyen TX, Bhatia SK, Jain SK, Gubbins KE. Structure of saccharose-based carbon and transport of confined fluids: hybrid reverse Monte Carlo reconstruction and simulation studies Molecular Simulation. 32: 567-577. DOI: 10.1080/08927020600675699 |
0.616 |
|
2006 |
Coasne B, Jain SK, Gubbins KE. Adsorption, structure and dynamics of fluids in ordered and disordered models of porous carbons Molecular Physics. 104: 3491-3499. DOI: 10.1080/00268970601012736 |
0.636 |
|
2006 |
Coasne B, Hung FR, Pellenq RJM, Siperstein FR, Gubbins KE. Adsorption of simple gases in MCM-41 materials: The role of surface roughness Langmuir. 22: 194-202. DOI: 10.1021/la051676g |
0.622 |
|
2006 |
Hung FR, Coasne B, Gubbins KE, Siperstein FR, Thommes M, Sliwinska-Bartkowiak M. A Monte Carlo study of capillary condensation of krypton within realistic models of templated mesoporous silica materials Studies in Surface Science and Catalysis. 160: 153-160. DOI: 10.1016/S0167-2991(07)80021-8 |
0.731 |
|
2006 |
Jain SK, Gubbins KE, Pellenq RJM, Pikunic JP. Molecular modeling and adsorption properties of porous carbons Carbon. 44: 2445-2451. DOI: 10.1016/J.Carbon.2006.04.034 |
0.814 |
|
2005 |
Colina CM, Gubbins KE. Vapor-liquid and vapor-liquid-liquid equilibria of carbon dioxide/n-perfluoroalkane/n-alkane ternary mixtures. The Journal of Physical Chemistry. B. 109: 2899-910. PMID 16851303 DOI: 10.1021/Jp046612D |
0.669 |
|
2005 |
Jazdzewska M, Hung FR, Gubbins KE, Sliwinska-Bartkowiak M. An experimental study of melting of CCl4 in carbon nanotubes. Physical Chemistry Chemical Physics : Pccp. 7: 3884-7. PMID 16358040 DOI: 10.1039/B510245F |
0.701 |
|
2005 |
Bhattacharya S, Gubbins KE. Modeling triblock surfactant-templated mesostructured cellular foams. The Journal of Chemical Physics. 123: 134907. PMID 16223331 DOI: 10.1063/1.2013250 |
0.571 |
|
2005 |
Striolo A, Gubbins KE, Gruszkiewicz MS, Cole DR, Simonson JM, Chialvo AA, Cummings PT, Burchell TD, More KL. Effect of temperature on the adsorption of water in porous carbons. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 9457-67. PMID 16207022 DOI: 10.1021/la051120t |
0.633 |
|
2005 |
Kostov MK, Santiso EE, George AM, Gubbins KE, Nardelli MB. Dissociation of water on defective carbon substrates. Physical Review Letters. 95: 136105. PMID 16197155 DOI: 10.1103/Physrevlett.95.136105 |
0.757 |
|
2005 |
Pikunic J, Llewellyn P, Pellenq R, Gubbins KE. Argon and nitrogen adsorption in disordered nanoporous carbons: simulation and experiment. Langmuir : the Acs Journal of Surfaces and Colloids. 21: 4431-40. PMID 16032857 DOI: 10.1021/La047165W |
0.821 |
|
2005 |
Striolo A, Chialvo AA, Gubbins KE, Cummings PT. Water in carbon nanotubes: adsorption isotherms and thermodynamic properties from molecular simulation. The Journal of Chemical Physics. 122: 234712. PMID 16008478 DOI: 10.1063/1.1924697 |
0.653 |
|
2005 |
Hung FR, Coasne B, Santiso EE, Gubbins KE, Siperstein FR, Sliwinska-Bartkowiak M. Molecular modeling of freezing of simple fluids confined within carbon nanotubes. The Journal of Chemical Physics. 122: 144706. PMID 15847552 DOI: 10.1063/1.1881072 |
0.842 |
|
2005 |
Chennamsetty N, Bock H, Scanu LF, Siperstein FR, Gubbins KE. Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide. The Journal of Chemical Physics. 122: 094710. PMID 15836165 DOI: 10.1063/1.1855291 |
0.699 |
|
2005 |
Coasne B, Hung FR, Siperstein FR, Gubbins KE. Molecular simulation of gas adsorption in realistic models of silica nanopores Annales De Chimie: Science Des Materiaux. 30: 375-383. DOI: 10.3166/Acsm.30.375-383 |
0.654 |
|
2005 |
Coasne B, Gubbins KE, Pellenq RJ-. Domain theory for capillary condensation hysteresis Physical Review B. 72: 24304. DOI: 10.1103/Physrevb.72.024304 |
0.447 |
|
2005 |
Chennamsetty N, Bock H, Gubbins KE. Coarse-grained potentials from widom's particle insertion method Aiche Annual Meeting, Conference Proceedings. 127. DOI: 10.1080/00268970500208658 |
0.724 |
|
2005 |
Czwartos J, Coasne B, Gubbins KE, Hung FR, Sliwinska-Bartkowiak M. Freezing and melting of azeotropic mixtures confined in nanopores: Experiment and molecular simulation Molecular Physics. 103: 3103-3113. DOI: 10.1080/00268970500200101 |
0.708 |
|
2005 |
Hung FR, Coasne B, Santiso EE, Gubbins KE, Siperstein FR, Sliwinska-Bartkowiak M. Molecular modeling of freezing of simple fluids confined within carbon nanotubes Journal of Chemical Physics. 122. DOI: 10.1063/1.1881072 |
0.818 |
|
2005 |
Hung FR, Gubbins KE, Radhakrishnan R, Szostak K, B́guin F, Dudziak G, Sliwinska-Bartkowiak M. Freezing/melting of Lennard-Jones fluids in carbon nanotubes Applied Physics Letters. 86: 1-3. DOI: 10.1063/1.1862786 |
0.774 |
|
2005 |
Bock H, Gubbins KE, Ayappa KG. Solid/solid phase transitions in confined thin films: A zero temperature approach Journal of Chemical Physics. 122. DOI: 10.1063/1.1856921 |
0.322 |
|
2005 |
Chennamsetty N, Bock H, Scanu LF, Siperstein FR, Gubbins KE. Cosurfactant and cosolvent effects on surfactant self-assembly in supercritical carbon dioxide Journal of Chemical Physics. 122. DOI: 10.1063/1.1855291 |
0.693 |
|
2005 |
Santiso EE, George AM, Turner CH, Kostov MK, Gubbins KE, Buongiorno-Nardelli M, Sliwinska-Bartkowiak M. Adsorption and catalysis: The effect of confinement on chemical reactions Applied Surface Science. 252: 766-777. DOI: 10.1016/J.Apsusc.2005.02.101 |
0.766 |
|
2005 |
Striolo A, Naicker PK, Chialvo AA, Cummings PT, Gubbins KE. Simulated water adsorption isotherms in hydrophilic and hydrophobic cylindrical nanopores Adsorption. 11: 397-401. DOI: 10.1007/S10450-005-5957-9 |
0.636 |
|
2005 |
Sliwinska-Bartkowiak M, Hung FR, Santiso EE, Coasne B, Dudziak G, Siperstein FR, Gubbins KE. Effect of confinement on freezing of CCl4 in cylindrical pores Adsorption. 11: 391-396. DOI: 10.1007/S10450-005-5956-X |
0.826 |
|
2005 |
Jain SK, Pikunic JP, Pellenq RJM, Gubbins KE. Effects of activation on the structure and adsorption properties of a nanoporous carbon using molecular simulation Adsorption. 11: 355-360. DOI: 10.1007/S10450-005-5950-3 |
0.83 |
|
2005 |
Santiso EE, George AM, Sliwinska-Bartkowiak M, Nardelli MB, Gubbins KE. Effect of confinement on chemical reactions Adsorption. 11: 349-354. DOI: 10.1007/S10450-005-5949-9 |
0.79 |
|
2005 |
Striolo A, Gubbins KE, Chialvo AA, Cummings PT. The effect of pore connectivity on water adsorption isotherms in non-activated graphitic nanopores Adsorption. 11: 337-341. DOI: 10.1007/S10450-005-5947-Y |
0.652 |
|
2005 |
Coasne B, Gubbins KE, Pellenq RJ. Temperature Effect on Adsorption/Desorption Isotherms for a Simple Fluid Confined within Various Nanopores Adsorption. 11: 289-294. DOI: 10.1007/S10450-005-5939-Y |
0.382 |
|
2005 |
Coasne B, Hung FR, Gubbins KE. Development of realistic models of MCM-41 materials for gas adsorption studies Aiche Annual Meeting, Conference Proceedings. 10758. |
0.691 |
|
2004 |
Scanu LF, Gubbins KE, Hall CK. Lattice Monte Carlo simulations of phase separation and micellization in supercritical CO2/surfactant systems: effect of CO2 density. Langmuir : the Acs Journal of Surfaces and Colloids. 20: 514-23. PMID 15743098 DOI: 10.1021/La0347760 |
0.399 |
|
2004 |
Brennan JK, Lísal M, Gubbins KE, Rice BM. Reaction ensemble molecular dynamics: direct simulation of the dynamic equilibrium properties of chemically reacting mixtures. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 70: 061103. PMID 15697337 DOI: 10.1103/Physreve.70.061103 |
0.613 |
|
2004 |
Striolo A, Colina CM, Gubbins KE, Elvassore N, Lue L. The depletion attraction between Pairs of colloid particles in polymer solution Molecular Simulation. 30: 437-499. DOI: 10.1080/0892702042000197649 |
0.703 |
|
2004 |
Santiso EE, Gubbins KE. Multi-scale molecular modeling of chemical reactivity Molecular Simulation. 30: 699-748. DOI: 10.1080/08927020412331294878 |
0.76 |
|
2004 |
Murad S, Gubbins KE. Jack Gordon Powles – A celebration of his 80th birthday Molecular Physics. 102: 1985-1987. DOI: 10.1080/00268970412331303972 |
0.467 |
|
2004 |
Coasne B, Czwartos J, Gubbins KE, Hung FR, Sliwinska-Bartkowiak M. Freezing and melting of binary mixtures confined in a nanopore Molecular Physics. 102: 2149-2163. DOI: 10.1080/00268970412331292678 |
0.684 |
|
2004 |
Hung FR, Dudziak G, Sliwinska-Bartkowiak M, Gubbins KE. Freezing/melting behaviour within carbon nanotubes Molecular Physics. 102: 223-234. DOI: 10.1080/00268970410001670090 |
0.72 |
|
2004 |
Striolo A, Gubbins KE, Chialvo AA, Cummings PT. Simulated water adsorption isotherms in carbon nanopores Molecular Physics. 102: 243-251. DOI: 10.1080/00268970410001668507 |
0.674 |
|
2004 |
Walker TA, Colina CM, Gubbins KE, Spontak RJ. Thermodynamics of Poly(dimethylsiloxane)/Poly(ethylmethylsiloxane) (PDMS/PEMS) Blends in the Presence of High-Pressure CO 2 Macromolecules. 37: 2588-2595. DOI: 10.1021/Ma034920O |
0.643 |
|
2004 |
Colina CM, Galindo A, Blas FJ, Gubbins KE. Phase behavior of carbon dioxide mixtures with n-alkanes and n-perfluoroalkanes Fluid Phase Equilibria. 222: 77-85. DOI: 10.1016/J.Fluid.2004.06.021 |
0.66 |
|
2004 |
Coasne B, Gubbins K, Pellenq R. 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 Particle & Particle Systems Characterization. 21: 149-160. DOI: 10.1002/Ppsc.200400928 |
0.418 |
|
2004 |
Hung FR, Gubbins KE, Franzen S. A graduate course on multi-scale modeling of soft matter Chemical Engineering Education. 38: 242-249. |
0.597 |
|
2003 |
Pikunic J, Gubbins KE. Molecular dynamics simulations of simple fluids confined in realistic models of nanoporous carbons European Physical Journal E. 12: 35-40. PMID 15007677 DOI: 10.1140/Epje/I2003-10052-4 |
0.8 |
|
2003 |
Coasne B, Pikunic JP, Pellenq RJ-, Gubbins KE. Comparison between Adsorption in Pores of a Simple Geometry and Realistic Models of Porous Materials Mrs Proceedings. 790. DOI: 10.1557/Proc-790-P8.5 |
0.8 |
|
2003 |
Colina CM, Olivera-Fuentes CG, Siperstein FR, Lísal M, Gubbins KE. Thermal properties of supercritical carbon dioxide by Monte Carlo simulations Molecular Simulation. 29: 405-412. DOI: 10.1080/0892702031000117135 |
0.697 |
|
2003 |
Lísal M, Hall CK, Gubbins KE, Panagiotopoulos AZ. Formation of spherical micelles in a supercritical solvent: Lattice Monte Carlo simulation and multicomponent solution model Molecular Simulation. 29: 139-157. DOI: 10.1080/0892702031000065809 |
0.4 |
|
2003 |
Turner CH, Gubbins KE. Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction Journal of Chemical Physics. 119: 6057-6067. DOI: 10.1063/1.1602691 |
0.381 |
|
2003 |
Striolo A, Chialvo AA, Cummings PT, Gubbins KE. Water Adsorption in Carbon-Slit Nanopores Langmuir. 19: 8583-8591. DOI: 10.1021/La0347354 |
0.641 |
|
2003 |
Figueroa-Gerstenmaier S, Avalos JB, Gelb LD, Gubbins KE, Vega LF. Pore size distribution of porous glasses: A test of the independent pore model Langmuir. 19: 8592-8604. DOI: 10.1021/La034686V |
0.682 |
|
2003 |
Pikunic J, Clinard C, Cohaut N, Gubbins KE, Guet J, Pellenq RJ, Rannou I, Rouzaud J. Structural Modeling of Porous Carbons: Constrained Reverse Monte Carlo Method Langmuir. 19: 8565-8582. DOI: 10.1021/La034595Y |
0.797 |
|
2003 |
Siperstein FR, Gubbins KE. Phase separation and liquid crystal self-assembly in surfactant-inorganic-solvent systems Langmuir. 19: 2049-2057. DOI: 10.1021/La026410D |
0.311 |
|
2003 |
Colina CM, Gubbins KE. Choosing and evaluating equations of state for thermophysical properties Chemical Engineering Education. 37: 236-240. |
0.574 |
|
2002 |
Radhakrishnan R, Gubbins KE, Sliwinska-Bartkowiak M. Existence of a hexatic phase in porous media. Physical Review Letters. 89: 076101. PMID 12190533 DOI: 10.1103/Physrevlett.89.076101 |
0.612 |
|
2002 |
Turner CH, Brennan JK, Johnson JK, Gubbins KE. Effect of confinement by porous materials on chemical reaction kinetics Journal of Chemical Physics. 116: 2138-2148. DOI: 10.1063/1.1431590 |
0.64 |
|
2002 |
Lísal M, Hall CK, Gubbins KE, Panagiotopoulos AZ. Self-assembly of surfactants in a supercritical solvent from lattice Monte Carlo simulations Journal of Chemical Physics. 116: 1171-1184. DOI: 10.1063/1.1428347 |
0.394 |
|
2002 |
Radhakrishnan R, Gubbins KE, Sliwinska-Bartkowiak M. Global phase diagrams for freezing in porous media Journal of Chemical Physics. 116: 1147-1155. DOI: 10.1063/1.1426412 |
0.615 |
|
2002 |
Brennan JK, Thomson KT, Gubbins KE. Adsorption of water in activated carbons: Effects of pore blocking and connectivity Langmuir. 18: 5438-5447. DOI: 10.1021/La0118560 |
0.803 |
|
2002 |
Gavalda S, Gubbins KE, Hanzawa Y, Kaneko K, Thomson KT. Nitrogen adsorption in carbon aerogels: A molecular simulation study Langmuir. 18: 2141-2151. DOI: 10.1021/La011132O |
0.747 |
|
2002 |
Colina CM, Turrens LF, Gubbins KE, Olivera-Fuentes C, Vega LF. Predictions of the Joule-Thomson Inversion Curve for the n-Alkane Series and Carbon Dioxide from the Soft-SAFT Equation of State † Industrial & Engineering Chemistry Research. 41: 1069-1075. DOI: 10.1021/Ie010382X |
0.64 |
|
2002 |
Colina CM, Lísal M, Siperstein FR, Gubbins KE. Accurate CO2 Joule-Thomson inversion curve by molecular simulations Fluid Phase Equilibria. 202: 253-262. DOI: 10.1016/S0378-3812(02)00126-7 |
0.685 |
|
2002 |
Colina CM, Hall CK, Gubbins KE. Phase behavior of PVAC-PTAN block copolymer in supercritical carbon dioxide using SAFT Fluid Phase Equilibria. 194: 553-565. DOI: 10.1016/S0378-3812(01)00789-0 |
0.672 |
|
2002 |
Lísal M, Hall CK, Gubbins KE, Panagiotopoulos AZ. Micellar behavior in supercritical solvent-surfactant systems from lattice Monte Carlo simulations Fluid Phase Equilibria. 194: 233-247. DOI: 10.1016/S0378-3812(01)00721-X |
0.421 |
|
2002 |
Turner C, Brennan JK, Pikunic J, Gubbins KE. Simulation of chemical reaction equilibria and kinetics in heterogeneous carbon micropores Applied Surface Science. 196: 366-374. DOI: 10.1016/S0169-4332(02)00074-0 |
0.814 |
|
2002 |
Pikunic J, Gubbins K, Pellenq R, Cohaut N, Rannou I, Guet J, Clinard C, Rouzaud J. Realistic molecular models for saccharose-based carbons Applied Surface Science. 196: 98-104. DOI: 10.1016/S0169-4332(02)00039-9 |
0.809 |
|
2002 |
Pikunic J, Clinard C, Cohaut N, Gubbins KE, Guet J-, Pellenq RJ-, Rannou I, Rouzaud J-. Reconstruction Method for the Characterization of Porous Carbons Studies in Surface Science and Catalysis. 144. DOI: 10.1016/S0167-2991(02)80215-4 |
0.769 |
|
2002 |
Siperstein FR, Gubbins KE. Influence of synthesis conditions on surface heterogeneity of M41 type materials studied with lattice Monte Carlo Studies in Surface Science and Catalysis. 144: 647-654. DOI: 10.1016/S0167-2991(02)80192-6 |
0.426 |
|
2002 |
Sliwinska-Bartkowiak M, Dudziak G, Radhakrishnan R, Gubbins KE. Freezing in Mesopores: Aniline in Silica Glasses and MCM-41 Studies in Surface Science and Catalysis. 144: 467-474. DOI: 10.1016/S0167-2991(02)80169-0 |
0.551 |
|
2001 |
Travis KP, Gubbins KE. Computer simulation of isothermal mass transport in graphite slit pores Molecular Simulation. 27: 405-439. DOI: 10.1080/08927020108031361 |
0.401 |
|
2001 |
Siperstein FR, Gubbins KE. Synthesis and characterization of templated mesoporous materials using molecular simulation Molecular Simulation. 27: 339-352. DOI: 10.1080/08927020108031357 |
0.434 |
|
2001 |
Śliwinska-Bartkowiak M, Radhakrishnan R, Gubbins KE. Effect of confinement on melting in slit-shaped pores: Experimental and simulation study of aniline in activated carbon fibers Molecular Simulation. 27: 323-337. DOI: 10.1080/08927020108031356 |
0.564 |
|
2001 |
Turner CH, Pikunic J, Gubbins KE. Influence of chemical and physical surface heterogeneity on chemical reaction equilibria in carbon micropores Molecular Physics. 99: 1991-2001. DOI: 10.1080/00268970110087254 |
0.804 |
|
2001 |
Sliwinska-Bartkowiak M, Dudziak G, Sikorski R, Gras R, Radhakrishnan R, Gubbins KE. Melting/freezing behavior of a fluid confined in porous glasses and MCM-41: Dielectric spectroscopy and molecular simulation Journal of Chemical Physics. 114: 950-962. DOI: 10.1063/1.1329343 |
0.636 |
|
2001 |
Turner CH, Johnson JK, Gubbins KE. Effect of confinement on chemical reaction equilibria: The reactions 2NO⇔(NO)2 and N2+3H2⇔2NH3 in carbon micropores Journal of Chemical Physics. 114: 1851-1859. DOI: 10.1063/1.1328756 |
0.443 |
|
2001 |
Sliwinska-Bartkowiak M, Dudziak G, Sikorski R, Gras R, Gubbins KE, Radhakrishnan R. Dielectric studies of freezing behavior in porous materials: Water and methanol in activated carbon fibres Physical Chemistry Chemical Physics. 3: 1179-1184. DOI: 10.1039/B009792F |
0.629 |
|
2001 |
Müller EA, Gubbins KE. Molecular-based equations of state for associating fluids: A review of SAFT and related approaches Industrial and Engineering Chemistry Research. 40: 2193-2211. DOI: 10.1021/Ie000773W |
0.56 |
|
2001 |
Brennan JK, Bandosz TJ, Thomson KT, Gubbins KE. Water in porous carbons Colloids and Surfaces a: Physicochemical and Engineering Aspects. 187: 539-568. DOI: 10.1016/S0927-7757(01)00644-6 |
0.8 |
|
2001 |
Gavalda S, Kaneko K, Thomson KT, Gubbins KE. Molecular modeling of carbon aerogels Colloids and Surfaces a: Physicochemical and Engineering Aspects. 187: 531-538. DOI: 10.1016/S0927-7757(01)00641-0 |
0.723 |
|
2001 |
Sliwinska-Bartkowiak M, Dudziak G, Gras R, Sikorski R, Radhakrishnan R, Gubbins KE. Freezing behavior in porous glasses and MCM-41 Colloids and Surfaces a: Physicochemical and Engineering Aspects. 187: 523-529. DOI: 10.1016/S0927-7757(01)00637-9 |
0.59 |
|
2001 |
Pikunic J, Pellenq RJM, Thomson KT, Rouzaud JN, Levitz P, Gubbins KE. Improved molecular models for porous carbons Studies in Surface Science and Catalysis. 132: 647-652. DOI: 10.1016/S0167-2991(01)82174-1 |
0.808 |
|
2001 |
Lastoskie CM, Gubbins KE. Characterization of porous materials using molecular theory and simulation Advances in Chemical Engineering. 28: 203-250. DOI: 10.1016/S0065-2377(01)28007-7 |
0.684 |
|
2000 |
Travis KP, Gubbins KE. Combined diffusive and viscous transport of methane in a carbon slit pore Molecular Simulation. 25: 209-227. DOI: 10.1080/08927020008044126 |
0.399 |
|
2000 |
Radhakrishnan R, Gubbins KE, Sliwinska-Bartkowiak M. Effect of the fluid-wall interaction on freezing of confined fluids: Toward the development of a global phase diagram Journal of Chemical Physics. 112: 11048-11057. DOI: 10.1063/1.481745 |
0.576 |
|
2000 |
Travis KP, Gubbins KE. Poiseuille flow of Lennard-Jones fluids in narrow slit pores Journal of Chemical Physics. 112: 1984-1994. DOI: 10.1063/1.480758 |
0.351 |
|
2000 |
Shevade AV, Jiang S, Gubbins KE. Molecular simulation study of water-methanol mixtures in activated carbon pores Journal of Chemical Physics. 113: 6933-6942. DOI: 10.1063/1.1309012 |
0.607 |
|
2000 |
Thomson KT, Gubbins KE. Modeling structural morphology of microporous carbons by reverse Monte Carlo Langmuir. 16: 5761-5773. DOI: 10.1021/La991581C |
0.724 |
|
2000 |
Müller EA, Hung FR, Gubbins KE. Adsorption of water vapor-methane mixtures on activated carbons Langmuir. 16: 5418-5424. DOI: 10.1021/La991312M |
0.686 |
|
2000 |
Sliwinska–Bartkowiak M, Gras J, Sikorski R, Dudziak G, Radhakrishnan R, Gubbins KE. Experimental and simulation studies of melting and freezing in porous glasses Studies in Surface Science and Catalysis. 128: 141-150. DOI: 10.1016/S0167-2991(00)80017-8 |
0.574 |
|
2000 |
Gelb LD, Gubbins KE. Characterization of controlled pore glasses: Molecular simulations of adsorption Studies in Surface Science and Catalysis. 128: 61-69. DOI: 10.1016/S0167-2991(00)80009-9 |
0.692 |
|
2000 |
Lastoskie CM, Gubbins KE. Characterization of porous materials using density functional theory and molecular simulation Studies in Surface Science and Catalysis. 128: 41-50. DOI: 10.1016/S0167-2991(00)80007-5 |
0.685 |
|
2000 |
Miyahara M, Kanda H, Higashitani K, Gubbins KE. Molecular simulation study on freezing in nano-pores Studies in Surface Science and Catalysis. 128: 31-40. DOI: 10.1016/S0167-2991(00)80006-3 |
0.381 |
|
1999 |
Gelb LD, Gubbins KE, Radhakrishnan R, Sliwinska-Bartkowiak M. Phase separation in confined systems Reports On Progress in Physics. 62: 1573-1659. DOI: 10.1088/0034-4885/62/12/201 |
0.736 |
|
1999 |
Gelb LD, Gubbins KE. Correlation functions of adsorbed fluids in porous glass: A computer simulation study Molecular Physics. 96: 1795-1804. DOI: 10.1080/00268979909483123 |
0.68 |
|
1999 |
Radhakrishnan R, Gubbins KE. Free energy studies of freezing in slit pores: An order-parameter approach using Monte Carlo simulation Molecular Physics. 96: 1249-1267. DOI: 10.1080/00268979909483070 |
0.598 |
|
1999 |
SHEVADE AV, JIANG S, GUBBINS KE. Adsorption of water—methanol mixtures in carbon and aluminosilicate pores: a molecular simulation study Molecular Physics. 97: 1139-1148. DOI: 10.1080/00268979909482914 |
0.643 |
|
1999 |
McGrother SC, Gubbins KE. Constant pressure Gibbs ensemble Monte Carlo simulations of adsorption into narrow pores Molecular Physics. 97: 955-965. DOI: 10.1080/00268979909482897 |
0.495 |
|
1999 |
Radhakrishnan R, Gubbins KE, Watanabe A, Kaneko K. Freezing of simple fluids in microporous activated carbon fibers: Comparison of simulation and experiment Journal of Chemical Physics. 111: 9058-9067. DOI: 10.1063/1.480261 |
0.648 |
|
1999 |
Pozhar LA, Gubbins KE. Transport properties of inhomogeneous fluid mixtures International Journal of Thermophysics. 20: 805-813. DOI: 10.1023/A:1022622900429 |
0.325 |
|
1999 |
Travis KP, Gubbins KE. Transport diffusion of oxygen-nitrogen mixtures in graphite pores: a nonequilibrium molecular dynamics (NEMD) study Langmuir. 15: 6050-6059. DOI: 10.1021/La981465U |
0.372 |
|
1999 |
Sliwinska-Bartkowiak M, Gras J, Sikorski R, Radhakrishnan R, Gelb LD, Gubbins KE. Phase Transitions in Pores: Experimental and Simulation Studies of Melting and Freezing† Langmuir. 15: 6060-6069. DOI: 10.1021/La9814642 |
0.633 |
|
1999 |
Suzuki T, Iiyama T, Gubbins KE, Kaneko K. Quasi-symmetry structure of CCl4 molecular assemblies in a graphitic nanopore: a grand canonical Monte Carlo simulation Langmuir. 15: 5870-5875. DOI: 10.1021/La980960N |
0.36 |
|
1999 |
Gelb LD, Gubbins KE. Pore Size Distributions in Porous Glasses: A Computer Simulation Study Langmuir. 15: 305-308. DOI: 10.1021/La9808418 |
0.669 |
|
1999 |
McCallum CL, Bandosz TJ, McGrother SC, Muller EA, Gubbins KE. Molecular model for adsorption of water on activated carbon: Comparison of simulation and experiment Langmuir. 15: 533-544. DOI: 10.1021/La9805950 |
0.496 |
|
1999 |
Button JK, Gubbins KE. SAFT prediction of vapour-liquid equilibria of mixtures containing carbon dioxide and aqueous monoethanolamine or diethanolamine Fluid Phase Equilibria. 158: 175-181. DOI: 10.1016/S0378-3812(99)00150-8 |
0.419 |
|
1999 |
Figueroa SG, Blas FJ, Gubbins KE, Vega LF. Monte Carlo simulations of adsorption applied to process separation: a comparison with experimental results Computer Physics Communications. 638-638. DOI: 10.1016/S0010-4655(06)70043-1 |
0.395 |
|
1998 |
Kiyohara K, Gubbins KE, Panagiotopoulos AZ. Phase coexistence properties of polarizable water models Molecular Physics. 94: 803-808. DOI: 10.1080/002689798167638 |
0.396 |
|
1998 |
Blas FJ, Vega LF, Gubbins KE. Modeling new adsorbents for ethylene/ethane separations by adsorption via π-complexation Fluid Phase Equilibria. 150: 117-124. DOI: 10.1016/S0378-3812(98)00282-9 |
0.401 |
|
1998 |
Errington JR, Kiyohara K, Gubbins KE, Panagiotopoulos AZ. Monte Carlo simulation of high-pressure phase equilibria in aqueous systems Fluid Phase Equilibria. 150: 33-40. DOI: 10.1016/S0378-3812(98)00273-8 |
0.425 |
|
1998 |
Müller EA, Gubbins KE. Molecular simulation study of hydrophilic and hydrophobic behavior of activated carbon surfaces Carbon. 36: 1433-1438. DOI: 10.1016/S0008-6223(98)00135-3 |
0.602 |
|
1997 |
Bandosz TJ, Blas FJ, Gubbins KE, McCallum CL, McGrother SC, Sowers SL, Vega LF. Molecular Modeling of Selective Adsorption from Mixtures Mrs Proceedings. 497. DOI: 10.1557/Proc-497-231 |
0.448 |
|
1997 |
Radhakrishnan R, Gubbins KE. Quasi-one-dimensional phase transitions in nanopores: Pore-pore correlation effects Physical Review Letters. 79: 2847-2850. DOI: 10.1103/Physrevlett.79.2847 |
0.609 |
|
1997 |
Pozhar LA, Gubbins KE. Quasihydrodynamics of nanofluid mixtures Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 56: 5367-5396. DOI: 10.1103/Physreve.56.5367 |
0.326 |
|
1997 |
Gelb LD, Gubbins KE. Liquid-liquid phase separation in cylindrical pores: Quench molecular dynamics and Monte Carlo simulations Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 56: 3185-3196. DOI: 10.1103/Physreve.56.3185 |
0.672 |
|
1997 |
Gelb LD, Gubbins KE. Kinetics of liquid-liquid phase separation of a binary mixture in cylindrical pores Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 55. DOI: 10.1103/Physreve.55.R1290 |
0.655 |
|
1997 |
Maddox MW, Quirke N, Gubbins KE. A molecular simulation study of pore networking effects Molecular Simulation. 19: 267-283. DOI: 10.1080/08927029708024157 |
0.667 |
|
1997 |
Akhmatskaya E, Todd BD, Daivis PJ, Evans DJ, Gubbins KE, Pozhar LA. A study of viscosity inhomogeneity in porous media The Journal of Chemical Physics. 106: 4684-4695. DOI: 10.1063/1.473505 |
0.584 |
|
1997 |
Miyahara M, Gubbins KE. Freezing/melting phenomena for Lennard-Jones methane in slit pores: A Monte Carlo study Journal of Chemical Physics. 106: 2865-2880. DOI: 10.1063/1.473415 |
0.461 |
|
1997 |
Kiyohara K, Gubbins KE, Panagiotopoulos AZ. Phase coexistence properties of polarizable Stockmayer fluids Journal of Chemical Physics. 106: 3338-3347. DOI: 10.1063/1.473082 |
0.394 |
|
1997 |
Suzuki T, Kaneko K, Gubbins KE. Pore Width-Sensitive Filling Mechanism for CCl4 in a Graphitic Micropore by Computer Simulation Langmuir. 13: 2545-2549. DOI: 10.1021/La9620667 |
0.433 |
|
1997 |
Sliwinska-Bartkowiak M, Sowers SL, Gubbins KE. Liquid-Liquid Phase Equilibria in Porous Materials † Langmuir. 13: 1182-1188. DOI: 10.1021/La960004A |
0.386 |
|
1997 |
Gelb LD, Gubbins KE. Studies of binary liquid mixtures in cylindrical pores: Phase separation, wetting and finite-size effects from Monte Carlo simulations Physica a: Statistical Mechanics and Its Applications. 244: 112-123. DOI: 10.1016/S0378-4371(97)00221-5 |
0.664 |
|
1997 |
Sliwinska-Bartkowiak M, Sikorski R, Sowers SL, Gelb LD, Gubbins KE. Phase separations for mixtures in well-characterized porous materials: Liquid–liquid transitions Fluid Phase Equilibria. 136: 93-109. DOI: 10.1016/S0378-3812(97)00108-8 |
0.443 |
|
1997 |
Lastoskie CM, Quirke N, Gubbins KE. Chapter 15. Structure of porous adsorbents: Analysis using density functional theory and molecular simulation Studies in Surface Science and Catalysis. 104: 745-775. DOI: 10.1016/S0167-2991(97)80078-X |
0.813 |
|
1997 |
Lastoskie CM, Quirke N, Gubbins KE. Structure of porous adsorbents: Analysis using density functional theory and molecular simulation Studies in Surface Science and Catalysis. 104: 745-775. |
0.728 |
|
1996 |
Gubbins KE. Molecular simulation of fluid phase equilibria and adsorption Revue De L'Institute Francais Du Petrole. 51: 59-72. DOI: 10.2516/Ogst:1996005 |
0.415 |
|
1996 |
Gubbins KE, Sliwinska-Bartkowiak M, Suh S. Molecular Simulations of Phase Transitions in Pores Molecular Simulation. 17: 333-367. DOI: 10.1080/08927029608024116 |
0.358 |
|
1996 |
Nicholson D, Gubbins KE. Separation of carbon dioxide-methane mixtures by adsorption: Effects of geometry and energetics on selectivity Journal of Chemical Physics. 104: 8126-8134. DOI: 10.1063/1.471527 |
0.43 |
|
1996 |
Müller EA, Rull LF, Vega LF, Gubbins KE. Adsorption of Water on Activated Carbons: A Molecular Simulation Study The Journal of Physical Chemistry. 100: 1189-1196. DOI: 10.1021/Jp952233W |
0.605 |
|
1996 |
Kraska T, Gubbins KE. Phase Equilibria Calculations with a Modified SAFT Equation of State. 2. Binary Mixtures of n-Alkanes, 1-Alkanols, and Water Industrial and Engineering Chemistry Research. 35: 4738-4746. DOI: 10.1021/Ie960233S |
0.311 |
|
1996 |
Kraska T, Gubbins KE. Phase Equilibria Calculations with a Modified SAFT Equation of State. 1. Pure Alkanes, Alkanols, and Water Industrial and Engineering Chemistry Research. 35: 4727-4737. DOI: 10.1021/Ie9602320 |
0.331 |
|
1996 |
Button JK, Gubbins KE, Tanaka H, Nakanishi K. Molecular dynamics simulation of hydrogen bonding in monoethanolamine Fluid Phase Equilibria. 116: 320-325. DOI: 10.1016/0378-3812(95)02902-8 |
0.334 |
|
1996 |
Suzuki T, Kaneko K, Setoyama N, Maddox M, Gubbins K. Grand canonical Monte Carlo simulation for nitrogen adsorption in graphitic slit micropores: effect of interlayer distance Carbon. 34: 909-912. DOI: 10.1016/0008-6223(96)00049-8 |
0.437 |
|
1996 |
Vega LF, M�ller EA, Rull LF, Gubbins KE. Effect of surface active sites on adsorption of associating chain molecules in pores: A Monte Carlo study Adsorption. 2: 59-68. DOI: 10.1007/Bf00127099 |
0.415 |
|
1996 |
Maddox MW, Sowers SL, Gubbins KE. Molecular simulation of binary mixture adsorption in buckytubes and MCM-41 Adsorption. 2: 23-32. DOI: 10.1007/Bf00127095 |
0.493 |
|
1995 |
Percus JK, Pozhar LA, Gubbins KE. Local thermodynamics of inhomogeneous fluids at equilibrium. Physical Review E. 51: 261-265. PMID 9962641 DOI: 10.1103/Physreve.51.261 |
0.344 |
|
1995 |
Vega LF, Muller EA, Rull LF, Gubbins KE. Mixtures of Associating and Non-Associating Chains on Activated Surfaces: A Monte Carlo Approach Molecular Simulation. 15: 141-154. DOI: 10.1080/08927029508024051 |
0.579 |
|
1995 |
Jiang S, Gubbins KE. Vapour-liquid equilibria in two-dimensional lennard-jones fluids: Unperturbed and substrate-mediated aims Molecular Physics. 86: 599-612. DOI: 10.1080/00268979500102221 |
0.543 |
|
1995 |
Müller EA, Vega LF, Gubbins KE, Rull LF. Adsorption isotherms of associating chain molecules from monte carlo simulations Molecular Physics. 85: 9-21. DOI: 10.1080/00268979500100901 |
0.595 |
|
1995 |
Ulberg DE, Gubbins KE. Water adsorption in microporous graphitic carbons Molecular Physics. 84: 1139-1153. DOI: 10.1080/00268979500100801 |
0.417 |
|
1995 |
Góźdź W, Gubbins K, Panagiotopoulos A. Liquid-liquid phase transitions in pores Molecular Physics. 84: 825-834. DOI: 10.1080/00268979500100581 |
0.407 |
|
1995 |
Müller EA, Gubbins KE, Tsangaris DM, Pablo JJd. Comment on the accuracy of Wertheim’s theory of associating fluids Journal of Chemical Physics. 103: 3868-3869. DOI: 10.1063/1.470036 |
0.539 |
|
1995 |
Cracknell RF, Nicholson D, Gubbins KE. Molecular dynamics study of the self-diffusion of supercritical methane in slit-shaped graphitic micropores Journal of the Chemical Society, Faraday Transactions. 91: 1377-1383. DOI: 10.1039/Ft9959101377 |
0.357 |
|
1995 |
Sowers SL, Gubbins KE. Optimizing removal of trace components from nitrogen/X mixtures using adsorption: Theory and simulation Langmuir. 11: 4758-4764. DOI: 10.1021/La00012A029 |
0.489 |
|
1995 |
Maddox MW, Gubbins KE. Molecular Simulation of Fluid Adsorption in Buckytubes Langmuir. 11: 3988-3996. DOI: 10.1021/La00010A059 |
0.389 |
|
1995 |
Koh CA, Nooney RI, Maddox M, Gubbins KE. Spectroscopic and Simulation Studies of Adsorption and Removal of Hydrocarbons Using Novel Materials Industrial & Engineering Chemistry Research. 34: 4170-4173. DOI: 10.1021/Ie00039A004 |
0.615 |
|
1995 |
Müller EA, Gubbins KE. An equation of state for water from a simplified intermolecular potential Industrial &Amp; Engineering Chemistry Research. 34: 3662-3673. DOI: 10.1021/Ie00037A055 |
0.39 |
|
1995 |
Cracknell RF, Gubbins KE, Maddox M, Nicholson D. Modeling Fluid Behavior in Well-Characterized Porous Materials Accounts of Chemical Research. 28: 281-288. DOI: 10.1021/Ar00055A001 |
0.453 |
|
1995 |
Maddox M, Ulberg D, Gubbins KE. Molecular simulation of simple fluids and water in porous carbons Fluid Phase Equilibria. 104: 145-158. DOI: 10.1016/0378-3812(94)02645-H |
0.492 |
|
1994 |
Koh CA, Muller EA, Zollweg JA, Gubbins KE, Savidge JL. Spectroscopic data on the kinetics of hydrate formation and decomposition Annals of the New York Academy of Sciences. 715: 561-563. DOI: 10.1111/J.1749-6632.1994.Tb38887.X |
0.661 |
|
1994 |
Müller EA, Vega LF, Gubbins KE. Theory and simulation of associating fluids: Lennard-jones chains with association sites Molecular Physics. 83: 1209-1222. DOI: 10.1080/00268979400101881 |
0.565 |
|
1994 |
Johnson JK, Panagiotopoulos AZ, Gubbins KE. Reactive canonical monte carlo a new simulation technique for reacting or associating fluids Molecular Physics. 81: 717-733. DOI: 10.1080/00268979400100481 |
0.402 |
|
1994 |
Karl Johnson J, Müller EA, Gubbins KE. Equation of state for Leonard-Jones chains Journal of Physical Chemistry. 98: 6413-6419. DOI: 10.1021/J100076A028 |
0.37 |
|
1994 |
Jiang S, Zollweg JA, Gubbins KE. High-Pressure Adsorption of Methane and Ethane in Activated Carbon and Carbon Fibers The Journal of Physical Chemistry. 98: 5709-5713. DOI: 10.1021/J100073A023 |
0.641 |
|
1994 |
Jiang S, Gubbins KE, Balbuena PB. Theory of Adsorption of Trace Components The Journal of Physical Chemistry. 98: 2403-2411. DOI: 10.1021/J100060A030 |
0.597 |
|
1994 |
Koh CA, Zollweg JA, Gubbins KE. FT-infrared spectroscopic and molecular simulation studies of adsorption of simple gases, methanol and water on aluminophosphates Studies in Surface Science and Catalysis. 87: 61-70. DOI: 10.1016/S0167-2991(08)63065-7 |
0.596 |
|
1994 |
Lastoskie C, Gubbins KE, Quirke N. Pore Size Distribution Analysis and Networking: Studies of Microporous Sorbents Studies in Surface Science and Catalysis. 87: 51-60. DOI: 10.1016/S0167-2991(08)63064-5 |
0.808 |
|
1994 |
Balbuena PB, Gubbins KE. The effect of pore geometry on adsorption behavior Studies in Surface Science and Catalysis. 87: 41-50. DOI: 10.1016/S0167-2991(08)63063-3 |
0.409 |
|
1994 |
Kitao O, Gubbins KE. Theoretical studies on VPI-5. Origin of the hydrophilicity Chemical Physics Letters. 227: 545-550. DOI: 10.1016/0009-2614(94)00868-X |
0.315 |
|
1994 |
Vega LF, Panagiotopoulos AZ, Gubbins KE. Chemical potentials and adsorption isotherms of polymers confined between parallel plates Chemical Engineering Science. 49: 2921-2929. DOI: 10.1016/0009-2509(94)E0110-C |
0.358 |
|
1994 |
Maddox MW, Gubbins KE. Molecular simulation of fluid adsorption in buckytubes and MCM-41 International Journal of Thermophysics. 15: 1115-1123. DOI: 10.1007/Bf01458820 |
0.49 |
|
1994 |
Jiang S, Zollweg JA, Gubbins KE. High-pressure adsorption of methane and ethane in activated carbon and carbon fibers Journal of Physical Chemistry. 98: 5709-5713. |
0.378 |
|
1994 |
Jiang S, Gubbins KE, Balbuena PB. Theory of adsorption of trace components Journal of Physical Chemistry. 98: 2403-2411. |
0.306 |
|
1993 |
Gubbins KE. Molecular simulation of fluid phase equilibria Pure and Applied Chemistry. 65: 935-940. DOI: 10.1351/Pac199365050935 |
0.384 |
|
1993 |
Müller EA, Gubbins KE. Simulation of hard triatomic and tetratomic molecules a test of associating fluid theories Molecular Physics. 80: 957-976. DOI: 10.1080/00268979300102791 |
0.574 |
|
1993 |
Jiang S, Gubbins KE, Zollweg JA. Adsorption, isosteric heat and commensurate-incommensurate transition of methane on graphite Molecular Physics. 80: 103-116. DOI: 10.1080/00268979300102091 |
0.597 |
|
1993 |
Müller EA, Gubbins KE. Triplet correlation function for hard sphere systems Molecular Physics. 80: 91-101. DOI: 10.1080/00268979300102081 |
0.511 |
|
1993 |
Walsh JM, Gubbins KE. The liquid structure and thermodynamic properties of lennard-jones spheres with association sites Molecular Physics. 80: 65-89. DOI: 10.1080/00268979300102071 |
0.378 |
|
1993 |
Jiang S, Rhykerd CL, Gubbins KE. Layering, freezing transitions, capillary condensation and diffusion of methane in slit carbon pores Molecular Physics. 79: 373-391. DOI: 10.1080/00268979300101281 |
0.604 |
|
1993 |
Johnson JK, Zollweg JA, Gubbins KE. The lennard-jones equation of state revisited Molecular Physics. 78: 591-618. DOI: 10.1080/00268979300100411 |
0.426 |
|
1993 |
Pozhar LA, Gubbins KE. Transport theory of dense, strongly inhomogeneous fluids The Journal of Chemical Physics. 99: 8970-8996. DOI: 10.1063/1.465567 |
0.329 |
|
1993 |
Lastoskie C, Gubbins KE, Quirke N. Pore size heterogeneity and the carbon slit pore: A density functional theory model Langmuir. 9: 2693-2702. DOI: 10.1021/La00034A032 |
0.816 |
|
1993 |
Balbuena PB, Gubbins KE. Theoretical interpretation of adsorption behavior of simple fluids in slit pores Langmuir. 9: 1801-1814. DOI: 10.1021/La00031A031 |
0.371 |
|
1993 |
Lastoskie C, Gubbins KE, Quirke N. Pore size distribution analysis of microporous carbons: A density functional theory approach Journal of Physical Chemistry. 97: 4786-4796. DOI: 10.1021/J100120A035 |
0.792 |
|
1993 |
Balbuena PB, Berry D, Gubbins KE. Solvation pressures for simple fluids in micropores Journal of Physical Chemistry. 97: 937-943. DOI: 10.1021/J100106A021 |
0.442 |
|
1993 |
Cracknell RF, Gordon P, Gubbins KE. Influence of pore geometry on the design of microporous materials for methane storage Journal of Physical Chemistry. 97: 494-499. DOI: 10.1021/J100104A036 |
0.427 |
|
1993 |
Cracknell RF, Gubbins KE. Molecular simulation of adsorption and diffusion in VPI-5 and other aluminophosphates Langmuir. 9: 824-830. DOI: 10.1016/S0167-2991(08)63504-1 |
0.406 |
|
1993 |
Balbuena PB, Lastoskie C, Gubbins KE, Quirke N. Theoretical Interpretation and Classification of Adsorption Isotherms for Simple Fluids Studies in Surface Science and Catalysis. 80: 27-34. DOI: 10.1016/S0167-2991(08)63494-1 |
0.805 |
|
1993 |
Koh CA, Tanaka H, Walsh JM, Gubbins KE, Zollweg JA. Thermodynamic and structural properties of methanol-water mixtures: experiment, theory, and molecular simulation Fluid Phase Equilibria. 83: 51-58. DOI: 10.1016/0378-3812(93)87006-M |
0.588 |
|
1993 |
Gubbins KE. Applications of molecular simulation Fluid Phase Equilibria. 83: 1-14. DOI: 10.1016/0378-3812(93)87001-H |
0.408 |
|
1992 |
Jiang S, Gubbins KE. Computer Simulation Study of Adsorption, Isosteric Heat and Phase Transitions of Methane on Graphite Mrs Proceedings. 290. DOI: 10.1557/Proc-290-191 |
0.622 |
|
1992 |
Cracknell R, Koh CA, Thompson SM, Gubbins KE. Molecular Simulation of Adsorption of Simple Gases in Aluminophosphates and Pillared Clays Mrs Proceedings. 290. DOI: 10.1557/Proc-290-135 |
0.653 |
|
1992 |
De Miguel E, Rull LF, Gubbins KE. Dynamics of the Gay-Berne fluid Physical Review A. 45: 3813-3822. DOI: 10.1103/Physreva.45.3813 |
0.376 |
|
1992 |
Karl Johnson J, Gubbins KE. Phase equilibria for associating lennard-jones fluids from theory and simulation Molecular Physics. 77: 1033-1053. DOI: 10.1080/00268979200102981 |
0.387 |
|
1992 |
Vega C, Gubbins KE. Monte carlo study of quadrupolar kihara fluids Molecular Physics. 75: 881-895. DOI: 10.1080/00268979200100671 |
0.425 |
|
1992 |
Tanaka H, Gubbins KE. Structure and thermodynamic properties of water-methanol mixtures: Role of the water-water interaction The Journal of Chemical Physics. 97: 2626-2634. DOI: 10.1063/1.463051 |
0.32 |
|
1992 |
Walsh JM, Guedes HJR, Gubbins KE. Physical theory for fluids of small associating molecules The Journal of Physical Chemistry. 96: 10995-11004. DOI: 10.1021/J100205A071 |
0.331 |
|
1992 |
Tan Z, Gubbins KE. Selective adsorption of simple mixtures in slit pores: A model of Methane-Ethane mixtures in carbon The Journal of Physical Chemistry. 96: 845-854. DOI: 10.1021/J100181A059 |
0.443 |
|
1992 |
Walsh JM, Koh CA, Gubbins KE. Thermodynamics of fluids of small associating molecules Fluid Phase Equilibria. 76: 49-69. DOI: 10.1016/0378-3812(92)85077-L |
0.545 |
|
1992 |
Balbuena PB, Gubbins KE. Classification of adsorption behavior: simple fluids in pores of slit-shaped geometry Fluid Phase Equilibria. 76: 21-35. DOI: 10.1016/0378-3812(92)85075-J |
0.451 |
|
1992 |
Cracknell RF, Gubbins KE. Monte Carlo study of methane adsorption in aluminophosphates and porous carbons Journal of Molecular Liquids. 54: 261-271. DOI: 10.1016/0167-7322(92)80035-G |
0.357 |
|
1991 |
Chalam MK, Gubbins KE, Miguel ED, Rull LF. A Molecular Simulation of A Liquid-crystal Model Molecular Simulation. 7: 357-385. DOI: 10.1080/08927029108022462 |
0.398 |
|
1991 |
Miguel ED, Rull LF, Chalam MK, Gubbins KE. Liquid crystal phase diagram of the Gay-Berne fluid Molecular Physics. 74: 405-424. DOI: 10.1080/00268979100102321 |
0.36 |
|
1991 |
Miguel Ed, Rull LF, Chalam MK, Gubbins KE, Swol FV. Location Of The Isotropic-Nematic Transition In The Gay-Berne Model Molecular Physics. 72: 593-605. DOI: 10.1080/00268979100100451 |
0.345 |
|
1991 |
Pozhar LA, Gubbins KE. Dense inhomogeneous fluids: Functional perturbation theory, the generalized Langevin equation, and kinetic theory The Journal of Chemical Physics. 94: 1367-1384. DOI: 10.1063/1.459994 |
0.312 |
|
1991 |
Dufty JW, Mo KC, Gubbins KE. Models for self-diffusion in the square well fluid The Journal of Chemical Physics. 94: 3132-3140. DOI: 10.1063/1.459783 |
0.371 |
|
1991 |
Rhykerd C, Tan Z, Pozhar LA, Gubbins KE. Properties of simple fluids in carbon micropores Journal of the Chemical Society, Faraday Transactions. 87: 2011. DOI: 10.1039/Ft9918702011 |
0.483 |
|
1991 |
Tan Z, Gubbins KE. Theory of Adsorption in Micropores Studies in Surface Science and Catalysis. 62: 21-30. DOI: 10.1016/S0167-2991(08)61305-1 |
0.445 |
|
1991 |
de Miguel E, Rull LF, Gubbins KE. Effect of molecular elongation on liquid-vapour properties: computer simulation and virial approximation Physica a: Statistical Mechanics and Its Applications. 177: 174-181. DOI: 10.1016/0378-4371(91)90150-B |
0.443 |
|
1990 |
Miguel Ed, Rull LF, Chalam MK, Gubbins KE. Liquid-Vapour Coexistence Of The Gay-Berne Fluid By Gibbs-Ensemble Simulation Molecular Physics. 71: 1223-1231. DOI: 10.1080/00268979000102451 |
0.357 |
|
1990 |
Peterson BK, Heffelfinger GS, Gubbins KE, Swol Fv. Layering transitions in cylindrical pores Journal of Chemical Physics. 93: 679-685. DOI: 10.1063/1.459516 |
0.317 |
|
1990 |
Tan Z, Gubbins KE. Adsorption in carbon micropores at supercritical temperatures Journal of Physical Chemistry. 94: 6061-6069. DOI: 10.1021/J100378A079 |
0.45 |
|
1990 |
Walsh JM, Gubbins KE. A modified thermodynamic perturbation theory equation for molecules with fused hard sphere cores Journal of Physical Chemistry. 94: 5115-5120. DOI: 10.1021/J100375A065 |
0.357 |
|
1990 |
Chapman WG, Gubbins KE, Jackson G, Radosz M. New reference equation of state for associating liquids Industrial & Engineering Chemistry Research. 29: 1709-1721. DOI: 10.1021/Ie00104A021 |
0.699 |
|
1989 |
Jackson G, Gubbins KE. Mixtures of associating spherical and chain molecules Pure and Applied Chemistry. 61: 1021-1026. DOI: 10.1351/Pac198961061021 |
0.625 |
|
1989 |
Heffelfinger GS, Tan Z, Gubbins KE, Marconi UMB, Swol FV. Lennard-Jones Mixtures In A Cylindrical Pore. A Comparison of Simulation and Density Functional Theory Molecular Simulation. 2: 393-411. DOI: 10.1080/08927028908034612 |
0.461 |
|
1989 |
Gubbins KE. The Role of Computer Simulation in Studying Fluid Phase Equilibria Molecular Simulation. 2: 223-252. DOI: 10.1080/08927028908034604 |
0.369 |
|
1989 |
Chan K, Gubbins KE, Henderson D, Blum L. Monte Carlo and simple theoretical calculations for ion-dipole mixtures Molecular Physics. 66: 299-316. DOI: 10.1080/00268978900100141 |
0.603 |
|
1989 |
Tan Z, Marconi UMB, Swol Fv, Gubbins KE. Hard‐sphere mixtures near a hard wall Journal of Chemical Physics. 90: 3704-3712. DOI: 10.1063/1.455828 |
0.363 |
|
1989 |
Chapman W, Gubbins K, Jackson G, Radosz M. SAFT: Equation-of-state solution model for associating fluids Fluid Phase Equilibria. 52: 31-38. DOI: 10.1016/0378-3812(89)80308-5 |
0.708 |
|
1988 |
Shing KS, Gubbins KE, Lucas K. Henry constants in non-ideal fluid mixtures computer simulation and theory Molecular Physics. 65: 1235-1252. DOI: 10.1080/00268978800101731 |
0.731 |
|
1988 |
Chapman WG, Jackson G, Gubbins KE. Phase equilibria of associating fluids chain molecules with multiple bonding sites Molecular Physics. 65: 1057-1079. DOI: 10.1080/00268978800101601 |
0.696 |
|
1988 |
Jackson G, Chapman WG, Gubbins KE. Phase equilibria of associating fluids spherical molecules with multiple bonding sites Molecular Physics. 65: 1-31. DOI: 10.1080/00268978800100821 |
0.726 |
|
1988 |
Heffelfinger GS, Swol Fv, Gubbins KE. Adsorption hysteresis in narrow pores Journal of Chemical Physics. 89: 5202-5205. DOI: 10.1063/1.455610 |
0.435 |
|
1988 |
Peterson BK, Gubbins KE, Heffelfinger GS, Marconi UMB, Swol Fv. Lennard‐Jones fluids in cylindrical pores: Nonlocal theory and computer simulation Journal of Chemical Physics. 88: 6487-6500. DOI: 10.1063/1.454434 |
0.441 |
|
1988 |
Heffelfinger GS, Tan Z, Gubbins KE, Marconi UMB, Swol Fv. Fluid mixtures in narrow cylindrical pores: computer simulation and theory International Journal of Thermophysics. 9: 1051-1060. DOI: 10.1007/Bf01133272 |
0.407 |
|
1988 |
Jackson G, Chapman WG, Gubbins KE. Phase equilibria of associating fluids of spherical and chain molecules International Journal of Thermophysics. 9: 769-779. DOI: 10.1007/Bf00503243 |
0.724 |
|
1987 |
Chapman WG, Joslin CG, Gubbins KE, Gray CG. Mixtures of polar and associating molecules Pure and Applied Chemistry. 59: 53-60. DOI: 10.1351/Pac198759010053 |
0.562 |
|
1987 |
Tan Z, Van Swol F, Gubbins KE. Lennard-Jones mixtures in cylindrical pores Molecular Physics. 62: 1213-1224. DOI: 10.1080/00268978700102921 |
0.386 |
|
1987 |
Joslin CG, Gray CG, Chapman WG, Gubbins KE. Theory and simulation of associating liquid mixtures. II Molecular Physics. 62: 843-860. DOI: 10.1080/00268978700102621 |
0.578 |
|
1987 |
Peterson BK, Gubbins KE. Phase transitions in a cylindrical pore grand canonical monte carlo, mean field theory and the kelvin equation Molecular Physics. 62: 215-226. DOI: 10.1080/00268978700102151 |
0.409 |
|
1987 |
Heffelfinger GS, Swol Fv, Gubbins KE. Liquid-vapour coexistence in a cylindrical pore Molecular Physics. 61: 1381-1390. DOI: 10.1080/00268978700101861 |
0.365 |
|
1986 |
Telo Da Gama MM, Gubbins KE. Adsorption and orientation of amphiphilic molecules at a liquid-liquid interface Molecular Physics. 59: 227-239. DOI: 10.1080/00268978600102031 |
0.362 |
|
1986 |
Luckas M, Lucas K, Deiters U, Gubbins KE. Integrals over pair- and triplet-correlation functions for the lennard-jones (12-6)-fluid Molecular Physics. 57: 241-253. DOI: 10.1080/00268978600100191 |
0.313 |
|
1986 |
Lee DJ, Gama MMTd, Gubbins KE. A microscopic theory for spherical interfaces: Liquid drops in the canonical ensemble Journal of Chemical Physics. 85: 490-499. DOI: 10.1063/1.451627 |
0.389 |
|
1986 |
Shreve AP, Walton JPRB, Gubbins KE. Liquid drops of polar molecules The Journal of Chemical Physics. 85: 2178-2186. DOI: 10.1063/1.451111 |
0.408 |
|
1986 |
Peterson BK, Walton JPRB, Gubbins KE. Fluid behaviour in narrow pores Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 82: 1789-1800. DOI: 10.1039/F29868201789 |
0.437 |
|
1986 |
Chapman W, Gubbins K, Joslin C, Gray C. Theory and simulation of associating liquid mixtures Fluid Phase Equilibria. 29: 337-346. DOI: 10.1016/0378-3812(86)85033-6 |
0.579 |
|
1985 |
Walton JPRB, Gubbins KE. The pressure tensor in an inhomogeneous fluid of non-spherical molecules Molecular Physics. 55: 679-688. DOI: 10.1080/00268978500101631 |
0.374 |
|
1985 |
Gray CG, Joslin CG, Venkatasubramanian V, Gubbins KE. Induction effects in fluid mixtures of dipolar-quadrupolar polarizable molecules Molecular Physics. 54: 1129-1148. DOI: 10.1080/00268978500100901 |
0.357 |
|
1985 |
Joslin CG, Gray CG, Gubbins KE. Renormalized perturbation theory for dipolar and quadrupolar polarizable liquids Molecular Physics. 54: 1117-1128. DOI: 10.1080/00268978500100891 |
0.316 |
|
1985 |
Thurtell JH, Gama MMTd, Gubbins KE. The liquid-vapour interface of simple models of nematic liquid crystals Molecular Physics. 54: 321-332. DOI: 10.1080/00268978500100261 |
0.375 |
|
1985 |
Gubbins KE. Theory and computer simulation studies of liquid mixtures Fluid Phase Equilibria. 20: 1-25. DOI: 10.1016/0378-3812(85)90018-4 |
0.402 |
|
1985 |
Lobo L, Staveley L, Venkatasubramanian V, Clancy P, Gubbins K, Gray C, Joslin C. Thermodynamic properties of liquid mixtures of hydrogen chloride and tetrafluoromethane Fluid Phase Equilibria. 22: 89-105. DOI: 10.1016/0378-3812(85)87013-8 |
0.307 |
|
1985 |
Charos GN, Clancy P, Gubbins KE, Naik CD. Three-dimensional PTx phase diagrams through interactive computer graphics Fluid Phase Equilibria. 23: 59-78. DOI: 10.1016/0378-3812(85)85028-7 |
0.329 |
|
1985 |
Peterson BK, Walton JPRB, Gubbins KE. Microscopic studies of fluids in pores: Computer simulation and mean-field theory International Journal of Thermophysics. 6: 585-593. DOI: 10.1007/Bf00500331 |
0.441 |
|
1984 |
Lee D, Telo da Gama M, Gubbins K. The vapour-liquid interface for a Lennard-Jones model of argon-krypton mixtures Molecular Physics. 53: 1113-1130. DOI: 10.1080/00268978400102891 |
0.415 |
|
1984 |
Wojcik M, Gubbins KE. Thermodynamics and structure of hard oblate spherocylinder fluids Molecular Physics. 53: 397-420. DOI: 10.1080/00268978400102401 |
0.376 |
|
1984 |
Wojcik M, Gubbins KE. Mixtures of quadrupolar hard dumbells Molecular Physics. 51: 951-974. DOI: 10.1080/00268978400100631 |
0.364 |
|
1984 |
Thompson SM, Gubbins KE, Walton JPRB, Chantry RAR, Rowlinson JS. A molecular dynamics study of liquid drops The Journal of Chemical Physics. 81: 530-542. DOI: 10.1063/1.447358 |
0.684 |
|
1984 |
Murad S, Gray CG, Gubbins KE, Thompson SM. The effect of non-axial quadrupole forces on the anisotropy of mean-squared force and torque Chemical Physics Letters. 104: 407-408. DOI: 10.1016/0009-2614(84)80090-1 |
0.508 |
|
1983 |
Shing KS, Gubbins KE. The chemical potential in non-ideal liquid mixtures computer simulation and theory Molecular Physics. 49: 1121-1138. DOI: 10.1080/00268978300101811 |
0.732 |
|
1983 |
Lobo LQ, Staveley LAK, Clancy P, Gubbins KE, Machado JRS. Thermodynamics of liquid mixtures of nitrous oxide and ethene Journal of the Chemical Society, Faraday Transactions 2. 79: 1399. DOI: 10.1039/F29837901399 |
0.364 |
|
1983 |
Calado JCG, de Azevedo EJSG, Clancy P, Gubbins KE. Thermodynamic study of liquid mixtures of ethane and ethene Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases. 79: 2657. DOI: 10.1039/F19837902657 |
0.376 |
|
1983 |
Gubbins KE, Shing KS, Streett WB. Fluid phase equilibriums: experiment, computer simulation, and theory The Journal of Physical Chemistry. 87: 4573-4585. DOI: 10.1021/J100246A009 |
0.358 |
|
1983 |
Monson PA, Gubbins KE. Molecular theory for fluids modelled with gaussian overlap potentials Fluid Phase Equilibria. 13: 161-170. DOI: 10.1016/0378-3812(83)80090-9 |
0.635 |
|
1983 |
Gubbins KE. Equations of state - new theories Fluid Phase Equilibria. 13: 35-57. DOI: 10.1016/0378-3812(83)80081-8 |
0.353 |
|
1983 |
Murad S, Gubbins KE, Gray CG. Comparisons of perturbation and integral equation theories for the angular pair correlation function in molecular fluids Chemical Physics. 81: 87-98. DOI: 10.1016/0301-0104(83)85304-X |
0.525 |
|
1983 |
Gray CG, Gubbins KE, Murad S, Shing KS. The effect of non-axial quadrupole forces on liquid properties Chemical Physics Letters. 95: 541-543. DOI: 10.1016/0009-2614(83)80350-9 |
0.778 |
|
1982 |
Shing KS, Gubbins KE. The chemical potential in dense fluids and fluid mixtures via computer simulation Molecular Physics. 46: 1109-1128. DOI: 10.1080/00268978200101841 |
0.697 |
|
1982 |
Wojcik M, Gubbins KE, Powles JG. The thermodynamics of symmetric two centre lennard-jones liquids Molecular Physics. 45: 1209-1225. DOI: 10.1080/00268978200100931 |
0.366 |
|
1982 |
Shing KS, Gubbins KE. Free energy and vapour-liquid equilibria for a quadrupolar lennard-jones fluid Molecular Physics. 45: 129-139. DOI: 10.1080/00268978200100101 |
0.731 |
|
1981 |
Thompson SM, Gubbins KE, Sullivan DE, Gray CG. Structure of a diatomic fluid near a wall Molecular Physics. 51: 21-44. DOI: 10.1080/00268978400100021 |
0.342 |
|
1981 |
Clancy P, Gubbins KE. The thermodynamics of hydrogen and hydrogen-methane mixtures Molecular Physics. 44: 581-595. DOI: 10.1080/00268978100102661 |
0.325 |
|
1981 |
Shing KS, Gubbins KE. The chemical potential from computer simulation test particle method with umbrella sampling Molecular Physics. 43: 717-721. DOI: 10.1080/00268978100101631 |
0.71 |
|
1981 |
Gray CG, Gubbins KE. Theory of fluids of non-axial quadrupolar molecules II. Structural and spectroscopic properties Molecular Physics. 42: 843-860. DOI: 10.1080/00268978100100661 |
0.341 |
|
1981 |
Gubbins KE, Gray CG, Machado JRS. Theory of fluids of non-axial quadrupolar molecules: I. Thermodynamic properties Molecular Physics. 42: 817-841. DOI: 10.1080/00268978100100651 |
0.347 |
|
1981 |
Thompson SM, Gubbins KE, Haile JM. Orientational structure at a vapor–liquid interface: Effect of electrostatic forces Journal of Chemical Physics. 75: 1325-1332. DOI: 10.1063/1.442138 |
0.333 |
|
1981 |
Gubbins KE, Thompson SM. Molecular orientation at a gas-liquid interface Faraday Symposia of the Chemical Society. 16: 59-70. DOI: 10.1039/Fs9811600059 |
0.395 |
|
1981 |
Lobo LQ, McClure DW, Staveley LAK, Clancy P, Gubbins KE, Gray CG. Thermodynamics of liquid mixtures of xenon and carbon tetrafluoride Journal of the Chemical Society, Faraday Transactions 2. 77: 425. DOI: 10.1039/F29817700425 |
0.447 |
|
1981 |
Moser B, Lucas K, Gubbins KE. Predictive methods for fluid phase equilibria: Molecular theory and empirical equations of state Fluid Phase Equilibria. 7: 153-179. DOI: 10.1016/0378-3812(81)85019-4 |
0.351 |
|
1981 |
Murad S, Gubbins KE. Prediction of thermal conductivity for dense fluids and fluid mixtures Aiche Journal. 27: 864-866. DOI: 10.1002/Aic.690270529 |
0.538 |
|
1980 |
Murad S, Gubbins KE, Powles JG. A molecular dynamics simulation of fluid hydrogen chloride Molecular Physics. 40: 253-268. DOI: 10.1080/00268978000101461 |
0.627 |
|
1980 |
Powles JG, McGrath E, Gubbins KE. A computer simulation for a simple model of liquid hydrogen chloride-time correlation functions Molecular Physics. 40: 179-192. DOI: 10.1080/00268978000101371 |
0.351 |
|
1980 |
Murad S, Gubbins KE. Structure factor of liquid vanadium tetrachloride Molecular Physics. 39: 271-275. DOI: 10.1080/00268978000100231 |
0.508 |
|
1980 |
Lobo LQ, Staveley LAK, Clancy P, Gubbins KE. Enthalpy of mixing of liquid hydrogen chloride and liquid xenon. Comparison of experiment and theory Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases. 76: 174. DOI: 10.1039/F19807600174 |
0.322 |
|
1979 |
Murad S, Evans D, Gubbins K, Streett W, Tildesley D. Molecular dynamics simulation of dense fluid methane Molecular Physics. 37: 725-736. DOI: 10.1080/00268977900103151 |
0.666 |
|
1979 |
Powles J, Evans W, McGrath E, Gubbins K, Murad S. A computer simulation for a simple model of liquid hydrogen chloride Molecular Physics. 38: 893-908. DOI: 10.1080/00268977900102121 |
0.61 |
|
1979 |
Nicolas JJ, Gubbins KE, Streett WB, Tildesley DJ. Equation of state for the Lennard-Jones fluid Molecular Physics. 37: 1429-1454. DOI: 10.1080/00268977900101051 |
0.328 |
|
1979 |
Downs J, Gubbins K, Murad S, Gray C. Spherical harmonic expansion of the intermolecular site-site potential Molecular Physics. 37: 129-140. DOI: 10.1080/00268977900100111 |
0.521 |
|
1979 |
Dufty JW, Gubbins KE. The self-diffusion coefficient for a square well fluid Chemical Physics Letters. 64: 142-145. DOI: 10.1016/0009-2614(79)87295-4 |
0.329 |
|
1979 |
Murad S, Gubbins KE, Gray CG. Second-order perturbation theory for the angular pair correlation function in molecular fluids Chemical Physics Letters. 65: 187-191. DOI: 10.1016/0009-2614(79)80155-4 |
0.547 |
|
1978 |
Gray CG, Gubbins KE, Twu CH. Perturbation theory for molecular fluids: Third‐order term in the Pople expansion Journal of Chemical Physics. 69: 182-193. DOI: 10.1063/1.436383 |
0.36 |
|
1978 |
Calado JCG, Gray CG, Gubbins KE, Palavra AMF, Soares VAM, Staveley LAK, Twu C. Thermodynamics of binary liquid mixtures involving hydrogen bromide, hydrogen chloride and xenon Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases. 74: 893. DOI: 10.1039/F19787400893 |
0.351 |
|
1978 |
Clancy P, Gubbins KE, Gary CG. Thermodynamics of polar liquid mixtures Faraday Discussions of the Chemical Society. 66: 116-129. DOI: 10.1039/Dc9786600116 |
0.307 |
|
1978 |
Gubbins KE, Twu CH. Thermodynamics of polyatomic fluid mixtures-I theory Chemical Engineering Science. 33: 863-878. DOI: 10.1016/0009-2509(78)85176-8 |
0.348 |
|
1977 |
Murad S, Gubbins KE. Corresponding states correlation for thermal conductivity of dense fluids Chemical Engineering Science. 32: 499-505. DOI: 10.1016/0009-2509(77)87006-1 |
0.533 |
|
1976 |
Groome L, Gubbins K, Dufty J. Time-dependent triplet correlation functions and pressure derivative of the dynamic structure factor Physical Review A. 13: 437-449. DOI: 10.1103/Physreva.13.437 |
0.3 |
|
1976 |
Haile JM, Gray CG, Gubbins KE. Theory of surface tension for molecular liquids. II. Perturbation theory calculations Journal of Chemical Physics. 64: 2569-2578. DOI: 10.1063/1.432509 |
0.349 |
|
1976 |
Twu CH, Gubbins KE, Gray CG. Thermodynamics of mixtures of nonspherical molecules. III. Fluid phase equilibria and critical loci Journal of Chemical Physics. 64: 5186-5197. DOI: 10.1063/1.432193 |
0.371 |
|
1976 |
Haile JM, Litchinsky D, McPherson R, Gray CG, Gubbins KE. Monte carlo simulation of molecular fluids on a minicomputer Journal of Computational Physics. 21: 227-237. DOI: 10.1016/0021-9991(76)90013-9 |
0.384 |
|
1976 |
Powles JG, Gubbins KE. The intermolecular potential for nitrogen Chemical Physics Letters. 38: 405-406. DOI: 10.1016/0009-2614(76)80003-6 |
0.311 |
|
1975 |
Gray CG, Gubbins KE. Theory of surface tension for molecular fluids Molecular Physics. 30: 179-192. DOI: 10.1080/00268977500101861 |
0.345 |
|
1975 |
Egelstaff PA, Gray CG, Gubbins KE, Mo KC. Theory of inelastic neutron scattering from molecular fluids Journal of Statistical Physics. 13: 315-330. DOI: 10.1007/Bf01012010 |
0.319 |
|
1974 |
Ananth MS, Gubbins KE, Gray CG. Perturbation theory for equilibrium properties of molecular fluids Molecular Physics. 28: 1005-1030. DOI: 10.1080/00268977400102331 |
0.396 |
|
1974 |
Twu CH, Gray CG, Gubbins KE. The mean squared torque in pure and mixed dense fluids Molecular Physics. 27: 1601-1612. DOI: 10.1080/00268977400101331 |
0.334 |
|
1974 |
Mo KC, Gubbins KE, Jacucci G, McDonald IR. The radial distribution function in fluid mixtures: Conformal solution theory and molecular dynamics results Molecular Physics. 27: 1173-1183. DOI: 10.1080/00268977400101041 |
0.312 |
|
1974 |
Wang SS, Egelstaff PA, Gray CG, Gubbins KE. Monte Carlo study of the angular pair correlation function in a liquid with quadrupolar forces Chemical Physics Letters. 24: 453-456. DOI: 10.1016/0009-2614(74)85301-7 |
0.314 |
|
1974 |
Mo KC, Gubbins KE. Perturbation theory for molecular fluids using a nonspherical reference potential Chemical Physics Letters. 27: 144-148. DOI: 10.1016/0009-2614(74)80465-3 |
0.375 |
|
1973 |
Gubbins KE, Gray CG, Egelstaff PA, Ananth MS. Angular correlation effects in neutron diffraction from molecular fluids Molecular Physics. 25: 1353-1375. DOI: 10.1080/00268977300101171 |
0.33 |
|
1973 |
Tiepel EW, Gubbins KE. Thermodynamic properties of gases dissolved in electrolyte solutions Industrial and Engineering Chemistry. 12: 18-25. DOI: 10.1021/I160054A019 |
0.328 |
|
1973 |
Gubbins KE. Perturbation methods for calculating properties of liquid mixtures Aiche Journal. 19: 684-698. DOI: 10.1002/Aic.690190403 |
0.313 |
|
1972 |
Tiepel EW, Gubbins KE. Theory of gas solubility in mixed solvent systems The Canadian Journal of Chemical Engineering. 50: 361-365. DOI: 10.1002/Cjce.5450500309 |
0.309 |
|
1970 |
Tham MJ, Walker RD, Gubbins KE. Diffusion of oxygen and hydrogen in aqueous potassium hydroxide solutions The Journal of Physical Chemistry. 74: 1747-1751. DOI: 10.1021/J100703A015 |
0.488 |
|
1969 |
Gubbins KE, Tham MJ. Free volume theory for viscosity of simple nonpolar liquids. Part II. Mixtures Aiche Journal. 15: 269-271. DOI: 10.1002/Aic.690150226 |
0.331 |
|
1969 |
Gubbins KE, Tham MJ. Free volume theory for viscosity of simple nonpolar liquids. Part I. Pure components Aiche Journal. 15: 264-269. DOI: 10.1002/Aic.690150225 |
0.357 |
|
1967 |
Tham MJ, Gubbins KE, Walker RD. Densities of potassium hydroxide solutions Journal of Chemical & Engineering Data. 12: 525-526. DOI: 10.1021/Je60035A017 |
0.474 |
|
1966 |
Gubbins KE, Bhatia KK, Walker RD. Diffusion of gases in electrolytic solutions Aiche Journal. 12: 548-552. DOI: 10.1002/Aic.690120328 |
0.505 |
|
1965 |
Gubbins KE, Walker RD. The Solubility and Diffusivity of Oxygen in Electrolytic Solutions Journal of the Electrochemical Society. 112: 469-471. DOI: 10.1149/1.2423575 |
0.483 |
|
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