headshot

J Karl Johnson

Professor
W.K. Whiteford Professor, Center for SImulation and Modeling
Chem/Petroleum Engineering

about

(2013) Total Citations:7792.

(2013) h-index: 46.

(2008) DOE Hydrogen Program R & D Award - "In Recognition of Outstanding Contributions to Hydrogen Storage Technologies".

(1998) Gave an invited talk at the Fourth Annual Teaching Excellence Conference at the University of Pittsburgh.

(1998 - 2000) Honda Initiation Grant Recipient.

(1997) Instructional Software Development Program Award from the Instructional Technology Working Group, 1997. This award provided support for developing the ENGR 1830 course on Web-Based Interactive Tutorial Design.

(1997 - 2001) National Science Foundation CAREER Award Recipient.

(1997) NSF CAREER Award, 1997. This award is based partly on a detailed plan for integrating teaching and research. To quote from a review of the proposal "The PI was especially lauded for his dedication to education. The novelty of his Web-based approach to course module design, is that the modules are written by students. This combines the best of formal course experience and hands-on development experience for the students taking his course.".

(1991 - 1992) Samuel I. Hyman Scholarship.

(1990 - 1991) Samuel I. Hyman Scholarship.

(1987) Sigma Xi Award for Outstanding M.S. thesis, College of Engineering.

(1987 - 1988) Mobil Foundation Fellowship.

Honor Society of Phi Kappa Phi.

PhD, Chemical Engineering, Cornell University, 1992

MS, Chemical Engineering, Brigham Young University, 1987

BS, Chemical Engineering, Brigham Young University, 1985

Achar, S.K., Zhang, L., & Johnson, J.K. (2021). Efficiently Trained Deep Learning Potential for Graphane. JOURNAL OF PHYSICAL CHEMISTRY C, 125(27), 14874-14882.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.1c01411.

An, Y., Kleinhammes, A., Doyle, P., Chen, E.Y., Song, Y., Morris, A.J., Gibbons, B., Cai, M., Johnson, J.K., Shukla, P.B., Vo, M.N., Wei, X., Wilmer, C.E., Ruffley, J.P., Huang, L., Tovar, T.M., Mahle, J.J., Karwacki, C.J., & Wu, Y. (2021). In Situ Nuclear Magnetic Resonance Investigation of Molecular Adsorption and Kinetics in Metal-Organic Framework UiO-66. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 12(2), 892-899.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.0c03504.

Klan, J.M., Harper, D.K., Ruffley, J.P., Gan, X.Y., Millstone, J.E., & Johnson, J.K. (2021). Theoretical Study of the Impact of Vacancies and Disorder on the Electronic Properties of Cu2-xSe. JOURNAL OF PHYSICAL CHEMISTRY C, 125(22), 12324-12332.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.1c02147.

Li, L., Ewing, C.S., Abdelgaid, M., Banerjee, S., Garza, R.B., Hacku, R., Hess, N.D., Hong, S., Islamov, M., Luciani, L.L., Papadopoulos, S., Parker, C., Patel, R.A., Pawar, R., Poklar, M.H., Salem, M., Shabnam, F., Shukla, P.B., Vena, S.K., Wang, H., Wang, R., Wei, X., Yang, F., & Johnson, J.K. (2021). Binding of CO and O on Low-Symmetry Pt Clusters Supported on Amorphous Silica. JOURNAL OF PHYSICAL CHEMISTRY C, 125(25), 13780-13787.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.1c01452.

Ujjain, S.K., Bagusetty, A., Matsuda, Y., Tanaka, H., Ahuja, P., de Tomas, C., Sakai, M., Vallejos-Burgos, F., Futamura, R., Suarez-Martinez, I., Matsukata, M., Kodama, A., Garberoglio, G., Gogotsi, Y., Johnson, J.K., & Kaneko, K. (2021). Adsorption separation of heavier isotope gases in subnanometer carbon pores. NATURE COMMUNICATIONS, 12(1), 546.Springer Science and Business Media LLC. doi: 10.1038/s41467-020-20744-6.

Vo, M.N., Ruffley, J.P., & Johnson, J.K. (2021). Impact of defects on the decomposition of chemical warfare agent simulants in Zr-based metal organic frameworks. AICHE JOURNAL, 67(3).Wiley. doi: 10.1002/aic.17156.

Cai, T., Chen, X., Johnson, J.K., Wu, Y., Ma, J., Liu, D., & Liang, C. (2020). Understanding and Improving the Kinetics of Bulk Carbonation on Sodium Carbonate. JOURNAL OF PHYSICAL CHEMISTRY C, 124(42), 23106-23115.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.0c05380.

Li, L., Trepte, K., Jackson, K.A., & Johnson, J.K. (2020). Application of Self-Interaction Corrected Density Functional Theory to Early, Middle, and Late Transition States. JOURNAL OF PHYSICAL CHEMISTRY A, 124(40), 8223-8234.American Chemical Society (ACS). doi: 10.1021/acs.jpca.0c06485.

Ruffley, J.P., Goodenough, I., Luo, T.Y., Richard, M., Borguet, E., Rosi, N.L., & Johnson, J.K. (2020). Design, Synthesis, and Characterization of Metal-Organic Frameworks for Enhanced Sorption of Chemical Warfare Agent Simulants (vol 123, pg 19748, 2019). JOURNAL OF PHYSICAL CHEMISTRY C, 124(36), 19873.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.0c07650.

Schulte, Z.M., Kwon, Y.H., Han, Y., Liu, C., Li, L., Yang, Y., Jarvi, A.G., Saxena, S., Veser, G., Johnson, J.K., & Rosi, N.L. (2020). H-2/CO2 separations in multicomponent metal-adeninate MOFs with multiple chemically distinct pore environments. CHEMICAL SCIENCE, 11(47), 12807-12815.Royal Society of Chemistry (RSC). doi: 10.1039/d0sc04979d.

Wardzala, J.J., Ruffley, J.P., Goodenough, I., Schmidt, A.M., Shukla, P.B., Wei, X., Bagusetty, A., De Souza, M., Das, P., Thompson, D.J., Karwacki, C.J., Wilmer, C.E., Borguet, E., Rosi, N.L., & Johnson, J.K. (2020). Modeling of Diffusion of Acetone in UiO-66. JOURNAL OF PHYSICAL CHEMISTRY C, 124(52), 28469-28478.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.0c07040.

Bagusetty, A., & Johnson, J.K. (2019). Unraveling Anhydrous Proton Conduction in Hydroxygraphane. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 10(3), 518-523.American Chemical Society (ACS). doi: 10.1021/acs.jpclett.8b03627.

Bagusetty, A., Livingston, J., & Johnson, J.K. (2019). Graphamine: Amine-Functionalized Graphane for Intrinsic Anhydrous Proton Conduction. JOURNAL OF PHYSICAL CHEMISTRY C, 123(3), 1566-1571.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.8b09001.

Cai, T., Johnson, J.K., Wu, Y., & Chen, X. (2019). Toward Understanding the Kinetics of CO2 Capture on Sodium Carbonate. ACS APPLIED MATERIALS & INTERFACES, 11(9), 9033-9041.American Chemical Society (ACS). doi: 10.1021/acsami.8b20000.

Guo, Z., Johnson, J.K., Labik, S., & Henderson, D. (2019). Test of the Duh-Haymet-Henderson theory for mixtures: cavity correlation functions and excess volumes. MOLECULAR PHYSICS, 117(23-24), 3623-3631.Informa UK Limited. doi: 10.1080/00268976.2019.1656348.

Li, L., Yang, Y., Mohamed, M.H., Zhang, S., Veser, G., Rosi, N.L., & Johnson, J.K. (2019). Fundamental Insights into the Reactivity and Utilization of Open Metal Sites in Cu(I)-MFU-4l. ORGANOMETALLICS, 38(18), 3453-3459.American Chemical Society (ACS). doi: 10.1021/acs.organomet.9b00351.

Li, L., Zhang, S., Ruffley, J.P., & Johnson, J.K. (2019). Energy Efficient Formaldehyde Synthesis by Direct Hydrogenation of Carbon Monoxide in Functionalized Metal-Organic Frameworks. ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 7(2), 2508-2515.American Chemical Society (ACS). doi: 10.1021/acssuschemeng.8b05413.

Mohamed, M.H., Yang, Y., Li, L., Zhang, S., Ruffley, J.P., Jarvi, A.G., Saxena, S., Veser, G., Johnson, J.K., & Rosi, N.L. (2019). Designing Open Metal Sites in Metal Organic Frameworks for Paraffin/Olefin Separations. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 141(33), 13003-13007.American Chemical Society (ACS). doi: 10.1021/jacs.9b06582.

Ruffley, J.P., Goodenough, I., Luo, T.Y., Richard, M., Borguet, E., Rosi, N.L., & Johnson, J.K. (2019). Design, Synthesis, and Characterization of Metal-Organic Frameworks for Enhanced Sorption of Chemical Warfare Agent Simulants. JOURNAL OF PHYSICAL CHEMISTRY C, 123(32), 19748-19758.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.9b05574.

Vo, M.N., Call, M., Kowa, C., & Johnson, J.K. (2019). Method for Predicting Dipole Moments of Complex Molecules for Use in Thermophysical Property Estimation. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 58(41), 19263-19270.American Chemical Society (ACS). doi: 10.1021/acs.iecr.9b03699.

Bhatnagar, A., Johnson, J.K., Shaz, M.A., & Srivastava, O.N. (2018). TiH2 as a Dynamic Additive for Improving the De/Rehydrogenation Properties of MgH2: A Combined Experimental and Theoretical Mechanistic Investigation. JOURNAL OF PHYSICAL CHEMISTRY C, 122(37), 21248-21261.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.8b07640.

Sharkas, K., Li, L., Trepte, K., Withanage, K.P.K., Joshi, R.P., Zope, R.R., Baruah, T., Johnson, J.K., Jackson, K.A., & Peralta, J.E. (2018). Shrinking Self-Interaction Errors with the Fermi-Lowdin Orbital Self-Interaction-Corrected Density Functional Approximation. JOURNAL OF PHYSICAL CHEMISTRY A, 122(48), 9307-9315.American Chemical Society (ACS). doi: 10.1021/acs.jpca.8b09940.

Vo, M.N., Basdogan, Y., Derksen, B.S., Proust, N., Cox, G.A., Kowall, C., Keith, J.A., & Johnson, J.K. (2018). Mechanism of Isobutylene Polymerization: Quantum Chemical Insight into AlCl3/H2O-Catalyzed Reactions. ACS CATALYSIS, 8(9), 8006-8013.American Chemical Society (ACS). doi: 10.1021/acscatal.8b01494.

Vo, M.N., Bryantsev, V.S., Johnson, J.K., & Keith, J.A. (2018). Quantum chemistry benchmarking of binding and selectivity for lanthanide extractants. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118(7).Wiley. doi: 10.1002/qua.25516.

Ye, J., Li, L., & Johnson, J.K. (2018). The effect of topology in Lewis pair functionalized metal organic frameworks on CO2 adsorption and hydrogenation. Catalysis Science and Technology, 8(18), 4609-4617. doi: 10.1039/c8cy01018h.

Bagusetty, A., Choudhury, P., Saidi, W.A., Derksen, B., Gatto, E., & Johnson, J.K. (2017). Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane. PHYSICAL REVIEW LETTERS, 118(18), 186101.American Physical Society (APS). doi: 10.1103/PhysRevLett.118.186101.

Bagusetty, A., Choudhury, P., Saidi, W.A., Derksen, B., Gatto, E., & Johnson, J.K. (2017). Publisher's Note: Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane (vol 18, 186101, 2017). PHYSICAL REVIEW LETTERS, 118(23), 239901.American Physical Society (APS). doi: 10.1103/PhysRevLett.118.239901.

Bucior, B.J., Kolmakov, G.V., Male, J.M., Liu, J., Chen, D.L., Kumar, P., & Johnson, J.K. (2017). Adsorption and Diffusion of Fluids in Defective Carbon Nanotubes: Insights from Molecular Simulations. LANGMUIR, 33(42), 11834-11844.American Chemical Society (ACS). doi: 10.1021/acs.langmuir.7b02841.

Goldsmith, B.R., Peters, B., Johnson, J.K., Gates, B.C., & Scott, S.L. (2017). Beyond Ordered Materials: Understanding Catalytic Sites on Amorphous Solids. ACS CATALYSIS, 7(11), 7543-7557.American Chemical Society (ACS). doi: 10.1021/acscatal.7b01767.

Johnson, J.K., Henderson, D., Labik, S., & Malijevsky, A. (2017). A comparison of the correlation functions of the Lennard-Jones fluid for the first-order Duh-Haymet-Henderson closure with molecular simulations. MOLECULAR PHYSICS, 115(9-12), 1335-1342.Informa UK Limited. doi: 10.1080/00268976.2017.1292011.

Ye, J., Yeh, B.Y., Reynolds, R.A., & Johnson, J.K. (2017). Screening the activity of Lewis pairs for hydrogenation of CO2. MOLECULAR SIMULATION, 43(10-11), 821-827.Informa UK Limited. doi: 10.1080/08927022.2017.1295457.

Ewing, C.S., Bagusetty, A., Patriarca, E.G., Lambrecht, D.S., Veser, G., & Johnson, J.K. (2016). Impact of Support Interactions for Single-Atom Molybdenum Catalysts on Amorphous Silica. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 55(48), 12350-12357.American Chemical Society (ACS). doi: 10.1021/acs.iecr.6b03558.

Ewing, C.S., Veser, G., McCarthy, J.J., Lambrecht, D.S., & Johnson, J.K. (2016). Predicting catalyst-support interactions between metal nanoparticles and amorphous silica supports. SURFACE SCIENCE, 652, 278-285.Elsevier BV. doi: 10.1016/j.susc.2016.03.004.

Saeger, A.R., Johnson, J.K., Chapman, W.G., & Henderson, D. (2016). Cavity correlation and bridge functions at high density and near the critical point: a test of second-order Percus-Yevick theory. MOLECULAR PHYSICS, 114(16-17), 2516-2522.Informa UK Limited. doi: 10.1080/00268976.2016.1177662.

Ye, J., & Johnson, J.K. (2016). Catalytic hydrogenation of CO2 to methanol in a Lewis pair functionalized MOF. CATALYSIS SCIENCE & TECHNOLOGY, 6(24), 8392-8405.Royal Society of Chemistry (RSC). doi: 10.1039/c6cy01245k.

Austin, N., Johnson, J.K., & Mpourmpakis, G. (2015). Au-13: CO Adsorbs, Nanoparticle Responds. JOURNAL OF PHYSICAL CHEMISTRY C, 119(32), 18196-18202.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.5b03459.

Ewing, C.S., Hartmann, M.J., Martin, K.R., Musto, A.M., Padinjarekutt, S.J., Weiss, E.M., Veser, G., McCarthy, J.J., Johnson, J.K., & Lambrecht, D.S. (2015). Structural and Electronic Properties of Pt-13 Nanoclusters on Amorphous Silica Supports. JOURNAL OF PHYSICAL CHEMISTRY C, 119(5), 2503-2512.American Chemical Society (ACS). doi: 10.1021/jp5105104.

Ewing, C.S., Veser, G., McCarthy, J.J., Johnson, J.K., & Lambrecht, D.S. (2015). Effect of Support Preparation and Nanoparticle Size on Catalyst-Support Interactions between Pt and Amorphous Silica. JOURNAL OF PHYSICAL CHEMISTRY C, 119(34), 19934-19940.American Chemical Society (ACS). doi: 10.1021/acs.jpcc.5b05763.

Ye, J., & Johnson, J.K. (2015). Design of Lewis Pair-Functionalized Metal Organic Frameworks for CO2 Hydrogenation. ACS CATALYSIS, 5(5), 2921-2928.American Chemical Society (ACS). doi: 10.1021/acscatal.5b00396.

Ye, J., & Johnson, J.K. (2015). Screening Lewis Pair Moieties for Catalytic Hydrogenation of CO2 in Functionalized UiO-66. ACS CATALYSIS, 5(10), 6219-6229.American Chemical Society (ACS). doi: 10.1021/acscatal.5b01191.

Chan, W., Chen, H., Surapathi, A., Taylor, M.G., Marand, E., Shao, X., & Johnson, J.K. (2014). Zwitterion Functionalized Carbon Nanotube/Polyamide Nanocomposite Membranes for Water Desalination. ACS Nano, (7), 5308-5319. doi: 10.1021/nn4011494.

Chen, D.L., Wang, N., Wang, F.F., Xie, J., Zhong, Y., Zhu, W., Johnson, J.K., & Krishna, R. (2014). Utilizing the Gate-Opening Mechanism in ZIF-7 for Adsorption Discrimination between N2O and CO2. JOURNAL OF PHYSICAL CHEMISTRY C, 118(31), 17831-17837.American Chemical Society (ACS). doi: 10.1021/jp5056733.

Doonan, R., Hanks, B., Zdanovich, D., Kupriyanova, E., Pitman, D., Batanina, N., & Johnson, J. (2014). Metals, Society, and Economy in the Late Prehistoric Eurasian Steppe. In Archaeometallurgy in Global Perspective. 9781461490173, (pp. 755-784).Springer New York. doi: 10.1007/978-1-4614-9017-3_26.

Ewing, C.S., Bhavsar, S., Veser, G., McCarthy, J.J., & Johnson, J.K. (2014). Accurate Amorphous Silica Surface Models from First-Principles Thermodynamics of Surface Dehydroxylation. LANGMUIR, 30(18), 5133-5141.American Chemical Society (ACS). doi: 10.1021/la500422p.

Hu, Z.Y., Shao, X., Wang, D., Liu, L.M., & Johnson, J.K. (2014). A first-principles study of lithium-decorated hybrid boron nitride and graphene domains for hydrogen storage. JOURNAL OF CHEMICAL PHYSICS, 141(8), 084711.AIP Publishing. doi: 10.1063/1.4893177.

Li, P., Henkelman, G., Keith, J.A., & Johnson, J.K. (2014). Elucidation of Aqueous Solvent-Mediated Hydrogen-Transfer Reactions by ab Initio Molecular Dynamics and Nudged Elastic-Band Studies of NaBH4 Hydrolysis. JOURNAL OF PHYSICAL CHEMISTRY C, 118(37), 21385-21399.American Chemical Society (ACS). doi: 10.1021/jp507872d.

Perry, R.J., Genovese, S.E., Farnum, R.L., Spiry, I., Perry, T.M., O'Brien, M.J., Xie, H.B., Chen, D.L., Enick, R.M., Johnson, J.K., & Alshahrani, S.S. (2014). A Combined Experimental and Computational Study on Selected Physical Properties of Aminosilicones. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 53(4), 1334-1341.American Chemical Society (ACS). doi: 10.1021/ie4035835.

Zhang, B., van Duin, A.C.T., & Johnson, J.K. (2014). Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2 Mixtures. JOURNAL OF PHYSICAL CHEMISTRY B, 118(41), 12008-12016.American Chemical Society (ACS). doi: 10.1021/jp5054277.

Chan, W.F., Chen, H.Y., Surapathi, A., Taylor, M.G., Shao, X., Marand, E., & Johnson, J.K. (2013). Zwitterion Functionalized Carbon Nanotube/Polyamide Nanocomposite Membranes for Water Desalination. ACS NANO, 7(6), 5308-5319.American Chemical Society (ACS). doi: 10.1021/nn4011494.

Chen, D.L., Mandeltort, L., Saidi, W.A., Jr, Y.J.T., Cole, M.W., & Johnson, J.K. (2013). Is there a Difference in Van Der Waals Interactions between Rare Gas Atoms Adsorbed on Metallic and Semiconducting Single-Walled Carbon Nanotubes?. PHYSICAL REVIEW LETTERS, 110(13), 135503.American Physical Society (APS). doi: 10.1103/PhysRevLett.110.135503.

Culp, J.T., Chen, D.L., Liu, J., Chirdon, D., Kauffman, K., Goodman, A., & Johnson, J.K. (2013). Effect of Spin-Crossover-Induced Pore Contraction on CO2-Host Interactions in the Porous Coordination Polymers [Fe(pyrazine)M(CN)(4)] (M = Ni, Pt). EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2013(4), 511-519.Wiley. doi: 10.1002/ejic.201201265.

Li, P., Yu, L., Matthews, M.A., Saidi, W.A., & Johnson, J.K. (2013). Deliquescence of NaBH4 from Density Functional Theory and Experiments. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 52(38), 13849-13861.American Chemical Society (ACS). doi: 10.1021/ie401742u.

Li, T., Chen, D.L., Sullivan, J.E., Kozlowski, M.T., Johnson, J.K., & Rosi, N.L. (2013). Systematic modulation and enhancement of CO2 : N-2 selectivity and water stability in an isoreticular series of bio-MOF-11 analogues. CHEMICAL SCIENCE, 4(4), 1746-1755.Royal Society of Chemistry (RSC). doi: 10.1039/c3sc22207a.

Mandeltort, L., Chen, D.L., Saidi, W.A., Johnson, J.K., Cole, M.W., & Jr, Y.J.T. (2013). Experimental and Theoretical Comparison of Gas Desorption Energies on Metallic and Semiconducting Single-Walled Carbon Nanotubes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135(20), 7768-7776.American Chemical Society (ACS). doi: 10.1021/ja402928s.

Surapathi, A., Chen, H.Y., Marand, E., Johnson, J.K., & Sedlakova, Z. (2013). Gas sorption properties of zwitterion-functionalized carbon nanotubes. JOURNAL OF MEMBRANE SCIENCE, 429, 88-94.Elsevier BV. doi: 10.1016/j.memsci.2012.11.021.

Zhang, B., & Johnson, J.K. (2013). Properties of Weakly Bound Molecular Oxygen on the Rutile TiO2(110) Surface from Density Functional Theory. JOURNAL OF PHYSICAL CHEMISTRY C, 117(33), 17151-17158.American Chemical Society (ACS). doi: 10.1021/jp4059142.

Bucior, B.J., Chen, D.L., Liu, J., & Johnson, J.K. (2012). Porous Carbon Nanotube Membranes for Separation of H-2/CH4 and CO2/CH4 Mixtures. JOURNAL OF PHYSICAL CHEMISTRY C, 116(49), 25904-25910.American Chemical Society (ACS). doi: 10.1021/jp3098022.

Chen, D.L., Al-Saidi, W.A., & Johnson, J.K. (2012). The role of van der Waals interactions in the adsorption of noble gases on metal surfaces. JOURNAL OF PHYSICS-CONDENSED MATTER, 24(42), 424211.IOP Publishing. doi: 10.1088/0953-8984/24/42/424211.

Duan, Y., Zhang, B., Sorescu, D.C., Johnson, J.K., Majzoub, E.H., & Luebke, D.R. (2012). Density functional theory studies on the electronic, structural, phonon dynamical and thermo-stability properties of bicarbonates MHCO3, M = Li, Na, K. JOURNAL OF PHYSICS-CONDENSED MATTER, 24(32), 325501-16.IOP Publishing. doi: 10.1088/0953-8984/24/32/325501.

Mandeltort, L., Choudhury, P., Johnson, J.K., & Jr, Y.J.T. (2012). Methyl Radical Reactivity on the Basal Plane of Graphite. JOURNAL OF PHYSICAL CHEMISTRY C, 116(34), 18347-18357.American Chemical Society (ACS). doi: 10.1021/jp3063367.

Mandeltort, L., Choudhury, P., Johnson, J.K., & Jr, Y.J.T. (2012). Reaction of the Basal Plane of Graphite with the Methyl Radical. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3(12), 1680-1683.American Chemical Society (ACS). doi: 10.1021/jz300578x.

Marand, E., Surapathi, A., Karl Johnson, J., Kumar, P., & Shankar, C. (2012). Review: Nanofluidic and Gas Transport in Carbon Nanotube Membranes. In Advanced Materials for Membrane Preparation. (pp. 50-63).Bentham Science Publishers Ltd. doi: 10.2174/978160805308711201010050.

Zhang, B., Duan, Y., & Johnson, K. (2012). Density functional theory study of CO2 capture with transition metal oxides and hydroxides. JOURNAL OF CHEMICAL PHYSICS, 136(6), 064516.AIP Publishing. doi: 10.1063/1.3684901.

Beaird, A.M., Li, P., Marsh, H.S., Al-Saidi, W.A., Johnson, J.K., Matthews, M.A., & Williams, C.T. (2011). Thermal Dehydration and Vibrational Spectra of Hydrated Sodium Metaborates. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 50(13), 7746-7752. doi: 10.1021/ie102345j.

Beaird, A.M., Li, P., Marsh, H.S., Al-Saidi, W.A., Johnson, J.K., Matthews, M.A., & Williams, C.T. (2011). Thermal Dehydration and Vibrational Spectra of Hydrated Sodium Metaborates. Industrial & Engineering Chemistry Research, 50(13), 7746-7752.American Chemical Society (ACS). doi: 10.1021/ie102345j.

Buettner, M., Choudhury, P., Johnson, J.K., & Jr, Y.J.T. (2011). Vacancy clusters as entry ports for cesium intercalation in graphite. CARBON, 49(12), 3937-3952.Elsevier BV. doi: 10.1016/j.carbon.2011.05.032.

Chen, D.L., Al-Saidi, W.A., & Johnson, J.K. (2011). Noble gases on metal surfaces: Insights on adsorption site preference. PHYSICAL REVIEW B, 84(24).American Physical Society (APS). doi: 10.1103/PhysRevB.84.241405.

Choudhury, P., & Johnson, J.K. (2011). Methyl Chloride Reactions on Lithiated Carbon Nanotubes: Lithium as Both Reactant and Catalyst. JOURNAL OF PHYSICAL CHEMISTRY C, 115(23), 11694-11700.American Chemical Society (ACS). doi: 10.1021/jp202688k.

Duan, Y., Zhang, B., Sorescu, D.C., & Johnson, J.K. (2011). CO2 capture properties of M-C-O-H (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study. JOURNAL OF SOLID STATE CHEMISTRY, 184(2), 304-311.Elsevier BV. doi: 10.1016/j.jssc.2010.12.005.

Hao, S., Rankin, R.B., Johnson, J.K., & Sholl, D.S. (2011). Surface reactions of AsH3, H2Se, and H2S on the Zn2TiO4(010) surface. SURFACE SCIENCE, 605(7-8), 818-823.Elsevier BV. doi: 10.1016/j.susc.2011.01.025.

Kim, K.C., Kulkarni, A.D., Johnson, J.K., & Sholl, D.S. (2011). Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(48), 21520-21529.Royal Society of Chemistry (RSC). doi: 10.1039/c1cp22489a.

Kim, K.C., Kulkarni, A.D., Johnson, J.K., & Sholl, D.S. (2011). Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13(15), 7218-7229.Royal Society of Chemistry (RSC). doi: 10.1039/c0cp02950e.

Liu, J., Keskin, S., Sholl, D.S., & Johnson, J.K. (2011). Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH4/H-2 and CO2/CH4 Mixtures in ZIFs. JOURNAL OF PHYSICAL CHEMISTRY C, 115(25), 12560-12566.American Chemical Society (ACS). doi: 10.1021/jp203053h.

Liu, J., Lee, J.Y., Pan, L., Obermyer, R.T., Simizu, S., Zande, B., Sankar, S.G., Li, J., & Johnson, J.K. (2011). One-dimensional adsorption and diffusion in Zn(tbip). MOLECULAR SIMULATION, 37(7), 640-646.Informa UK Limited. doi: 10.1080/08927022.2011.561431.

Miller, M.B., Chen, D.L., Luebke, D.R., Johnson, J.K., & Enick, R.M. (2011). Critical Assessment of CO2 Solubility in Volatile Solvents at 298.15 K. JOURNAL OF CHEMICAL AND ENGINEERING DATA, 56(4), 1565-1572.American Chemical Society (ACS). doi: 10.1021/je101161d.

Xie, H.B., Johnson, J.K., Perry, R.J., Genovese, S., & Wood, B.R. (2011). A Computational Study of the Heats of Reaction of Substituted Monoethanolamine with CO2. JOURNAL OF PHYSICAL CHEMISTRY A, 115(3), 342-350.American Chemical Society (ACS). doi: 10.1021/jp1081627.

Chen, D.L., Stern, A.C., Space, B., & Johnson, J.K. (2010). Atomic Charges Derived from Electrostatic Potentials for Molecular and Periodic Systems. JOURNAL OF PHYSICAL CHEMISTRY A, 114(37), 10225-10233.American Chemical Society (ACS). doi: 10.1021/jp103944q.

Garberoglio, G., & Johnson, J.K. (2010). Hydrogen Isotope Separation in Carbon Nanotubes: Calculation of Coupled Rotational and Translational States at High Densities. ACS NANO, 4(3), 1703-1715.American Chemical Society (ACS). doi: 10.1021/nn901592x.

Kulkarni, A.D., Wang, L.L., Johnson, D.D., Sholl, D.S., & Johnson, J.K. (2010). First-Principles Characterization of Amorphous Phases of MB12H12, M = Mg, Ca. JOURNAL OF PHYSICAL CHEMISTRY C, 114(34), 14601-14605.American Chemical Society (ACS). doi: 10.1021/jp101326g.

LaBrosse, M.R., & Johnson, J.K. (2010). Defect and Nondefect Interstitial Channel Availability in Carbon Nanotube Bundles: Comparison of Modeling with Experiments. JOURNAL OF PHYSICAL CHEMISTRY C, 114(17), 7602-7610.American Chemical Society (ACS). doi: 10.1021/jp910966e.

LaBrosse, M.R., Chen, L., & Johnson, J.K. (2010). First principles study of vacancy and tungsten diffusion in fcc cobalt. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 18(1), 015008.IOP Publishing. doi: 10.1088/0965-0393/18/1/015008.

LaBrosse, M.R., Johnson, J.K., & van Duin, A.C.T. (2010). Development of a Transferable Reactive Force Field for Cobalt. JOURNAL OF PHYSICAL CHEMISTRY A, 114(18), 5855-5861.American Chemical Society (ACS). doi: 10.1021/jp911867r.

Mandeltort, L., Buettner, M., Jr, Y.J.T., Choudhury, P., Xiao, L., & Johnson, J.K. (2010). Carbon Chlorine Bond Scission in Li-Doped Single-Walled Carbon Nanotubes: Reaction of CH3Cl and Lithium. JOURNAL OF PHYSICAL CHEMISTRY C, 114(40), 17148-17158.American Chemical Society (ACS). doi: 10.1021/jp103942n.

Perry, R.J., Grocela-Rocha, T.A., O'Brien, M.J., Genovese, S., Wood, B.R., Lewis, L.N., Lam, H., Soloveichik, G., Rubinsztajn, M., Kniajanski, S., Draper, S., Enick, R.M., Johnson, J.K., Xie, H.B., & Tapriyal, D. (2010). Aminosilicone Solvents for CO2 Capture. CHEMSUSCHEM, 3(8), 919-930.Wiley. doi: 10.1002/cssc.201000077.

Xie, H.B., Zhou, Y., Zhang, Y., & Johnson, J.K. (2010). Reaction Mechanism of Monoethanolamine with CO2 in Aqueous Solution from Molecular Modeling. JOURNAL OF PHYSICAL CHEMISTRY A, 114(43), 11844-11852.American Chemical Society (ACS). doi: 10.1021/jp107516k.

Buettner, M., Xiao, L., Mandeltort, L., Edington, S., Johnson, J.K., & Jr, Y.J.T. (2009). Enhancement of Adsorption Inside Single-Walled Carbon Nanotubes: Li Doping Effect on n-Heptane van der Waals Bonding. JOURNAL OF PHYSICAL CHEMISTRY C, 113(12), 4829-4838.American Chemical Society (ACS). doi: 10.1021/jp810139q.

Feldman, J.L., Johnson, J.K., & Hemley, R.J. (2009). Vibron hopping and bond anharmonicity in hot dense hydrogen. JOURNAL OF CHEMICAL PHYSICS, 130(5), 054502.AIP Publishing. doi: 10.1063/1.3072713.

Keskin, S., Liu, J., Johnson, J.K., & Sholl, D.S. (2009). Atomically detailed models of gas mixture diffusion through CuBTC membranes. MICROPOROUS AND MESOPOROUS MATERIALS, 125(1-2), 101-106.Elsevier BV. doi: 10.1016/j.micromeso.2009.01.016.

Keskin, S., Liu, J., Rankin, R.B., Johnson, J.K., & Sholl, D.S. (2009). Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal-Organic Framework Materials. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 48(5), 2355-2371.American Chemical Society (ACS). doi: 10.1021/ie800666s.

Kilic, S., Wang, Y., Johnson, J.K., Beckman, E.J., & Enick, R.M. (2009). Influence of tert-amine groups on the solubility of polymers in CO2. POLYMER, 50(11), 2436-2444.Elsevier BV. doi: 10.1016/j.polymer.2009.03.012.

Kim, K.C., Dai, B., Johnson, J.K., & Sholl, D.S. (2009). Assessing nanoparticle size effects on metal hydride thermodynamics using the Wulff construction. NANOTECHNOLOGY, 20(20), 204001.IOP Publishing. doi: 10.1088/0957-4484/20/20/204001.

Liu, J., & Johnson, J.K. (2009). Prediction of CH4/H-2 Mixture Selectivity in Zn(tbip) from Computer Simulations. JOURNAL OF LOW TEMPERATURE PHYSICS, 157(3-4), 268-276.Springer Science and Business Media LLC. doi: 10.1007/s10909-009-9910-2.

Liu, J., Rankin, R.B., & Johnson, J.K. (2009). The importance of charge-quadrupole interactions for H2 adsorption and diffusion in CuBTC. MOLECULAR SIMULATION, 35(1-2), 60-69.Informa UK Limited. doi: 10.1080/08927020802398926.

Lueking, A.D., Kim, H.Y., Jagiello, J., Bancroft, K., Johnson, J.K., & Cole, M.W. (2009). Tests of Pore-Size Distributions Deduced from Inversion of Simulated and Real Adsorption Data. JOURNAL OF LOW TEMPERATURE PHYSICS, 157(3-4), 410-428.Springer Science and Business Media LLC. doi: 10.1007/s10909-009-9911-1.

Miller, M.B., Chen, D.L., Xie, H.B., Luebke, D.R., Johnson, J.K., & Enick, R.M. (2009). Solubility of CO2 in CO2-philic oligomers; COSMOtherm predictions and experimental results. FLUID PHASE EQUILIBRIA, 287(1), 26-32.Elsevier BV. doi: 10.1016/j.fluid.2009.08.022.

Myshakin, E.M., Jiang, H., Warzinski, R.P., & Jordan, K.D. (2009). Molecular Dynamics Simulations of Methane Hydrate Decomposition. JOURNAL OF PHYSICAL CHEMISTRY A, 113(10), 1913-1921.American Chemical Society (ACS). doi: 10.1021/jp807208z.

Rankin, R.B., Liu, J., Kulkarni, A.D., & Johnson, J.K. (2009). Adsorption and Diffusion of Light Gases in ZIF-68 and ZIF-70: A Simulation Study. JOURNAL OF PHYSICAL CHEMISTRY C, 113(39), 16906-16914.American Chemical Society (ACS). doi: 10.1021/jp903735m.

Wang, Y., Hong, L., Tapriyal, D., Kim, I.C., Paik, I.H., Crosthwaite, J.M., Hamilton, A.D., Thies, M.C., Beckman, E.J., Enick, R.M., & Johnson, J.K. (2009). Design and Evaluation of Nonfluorous CO2-Soluble Oligomers and Polymers. JOURNAL OF PHYSICAL CHEMISTRY B, 113(45), 14971-14980.American Chemical Society (ACS). doi: 10.1021/jp9073812.

Yim, W.L., & Johnson, J.K. (2009). Ozone Oxidation of Single Walled Carbon Nanotubes from Density Functional Theory. JOURNAL OF PHYSICAL CHEMISTRY C, 113(41), 17636-17642.American Chemical Society (ACS). doi: 10.1021/jp908089c.

Alapati, S.V., Johnson, J.K., & Sholl, D.S. (2008). Large-scale screening of metal hydride mixtures for high-capacity hydrogen storage from first-principles calculations. JOURNAL OF PHYSICAL CHEMISTRY C, 112(14), 5258-5262.American Chemical Society (ACS). doi: 10.1021/jp800630s.

Calbi, M.M., Cole, M.W., Gatica, S.M., Bojan, M.J., & Johnson, J.K. (2008). Adsorbed Gases in Bundles of Carbon Nanotubes. In Adsorption by Carbons. (pp. 187-210).Elsevier. doi: 10.1016/b978-008044464-2.50013-4.

Dai, B., Rankin, R.B., Johnson, J.K., Allendorf, M.D., Sholl, D.S., Zarkevich, N.A., & Johnson, D.D. (2008). Influence of Surface Reactions on Complex Hydride Reversibility. JOURNAL OF PHYSICAL CHEMISTRY C, 112(46), 18270-18279.American Chemical Society (ACS). doi: 10.1021/jp807162k.

Dai, B., Sholl, D.S., & Johnson, J.K. (2008). First-principles study of experimental and hypothetical Mg(BH4)(2) crystal structures. JOURNAL OF PHYSICAL CHEMISTRY C, 112(11), 4391-4395.American Chemical Society (ACS). doi: 10.1021/jp710154t.

Keskin, S., Liu, J., Johnson, J.K., & Sholl, D.S. (2008). Testing the accuracy of correlations for multicomponent mass transport of adsorbed gases in metal-organic frameworks: Diffusion of H-2/CH4 mixtures in CuBTC. LANGMUIR, 24(15), 8254-8261.American Chemical Society (ACS). doi: 10.1021/la800486f.

Kim, H.Y., Lueking, A.D., Gatica, S.M., Johnson, J.K., & Cole, M.W. (2008). A corresponding states principle for physisorption and deviations for quantum fluids. MOLECULAR PHYSICS, 106(12-13), 1579-1585.Informa UK Limited. doi: 10.1080/00268970802189770.

LaBrosse, M.R., Shi, W., & Johnson, J.K. (2008). Adsorption of gases in carbon nanotubes: Are defect interstitial sites important?. LANGMUIR, 24(17), 9430-9439.American Chemical Society (ACS). doi: 10.1021/la801051u.

Liu, J., Lee, J.Y., Pan, L., Obermyer, R.T., Simizu, S., Zande, B., Li, J., Sankar, S.G., & Johnson, J.K. (2008). Adsorption and diffusion of hydrogen in a new metal-organic framework material: [Zn(bdc)(ted)(0.5)]. JOURNAL OF PHYSICAL CHEMISTRY C, 112(8), 2911-2917.American Chemical Society (ACS). doi: 10.1021/jp710011b.

Rankin, R.B., Campos, A., Tian, H., Siriwardane, R., Roy, A., Spivey, J.J., Sholl, D.S., & Johnson, J.K. (2008). Characterization of bulk structure in zinc orthotitanate: A density functional theory and EXAFS investigation. JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 91(2), 584-590.Wiley. doi: 10.1111/j.1551-2916.2007.02186.x.

Rankin, R.B., Hao, S., Sholl, D.S., & Johnson, J.K. (2008). DFT characterization of adsorption and diffusion mechanisms of H, As, S, and Se on the zinc orthotitanate(010) surface. SURFACE SCIENCE, 602(10), 1877-1882.Elsevier BV. doi: 10.1016/j.susc.2008.03.037.

Rankin, R.B., Sholl, D.S., & Johnson, J.K. (2008). Density functional theory calculations of the surface structure of the inverse spinel zinc orthotitanate. JOURNAL OF PHYSICS-CONDENSED MATTER, 20(9), 095001.IOP Publishing. doi: 10.1088/0953-8984/20/9/095001.

Tapriyal, D., Wang, Y., Enick, R.M., Johnson, J.K., Crosthwaite, J., Thies, M.C., Paik, I.H., & Hamilton, A.D. (2008). Poly(vinyl acetate), poly((1-O-(vinyloxy) ethyl-2,3,4,6-tetra-O-acetyl-beta-D-glucopyranoside) and amorphous poly (lactic acid) are the most CO2-soluble oxygenated hydrocarbon-based polymers. JOURNAL OF SUPERCRITICAL FLUIDS, 46(3), 252-257.Elsevier BV. doi: 10.1016/j.supflu.2008.05.001.

Turner, C.H., Brennan, J.K., Lisal, M., Smith, W.R., Johnson, J.K., & Gubbins, K.E. (2008). Simulation of chemical reaction equilibria by the reaction ensemble Monte Carlo method: a review. MOLECULAR SIMULATION, 34(2), 119-146.Informa UK Limited. doi: 10.1080/08927020801986564.

Alapati, S.V., Johnson, J.K., & Sholl, D.S. (2007). Stability analysis of doped materials for reversible hydrogen storage in destabilized metal hydrides. PHYSICAL REVIEW B, 76(10).American Physical Society (APS). doi: 10.1103/PhysRevB.76.104108.

Alapati, S.V., Johnson, J.K., & Sholl, D.S. (2007). Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 9(12), 1438-1452.Royal Society of Chemistry (RSC). doi: 10.1039/b617927d.

Alapati, S.V., Johnson, J.K., & Sholl, D.S. (2007). First principles screening of destabilized metal hydrides for high capacity H-2 storage using scandium. JOURNAL OF ALLOYS AND COMPOUNDS, 446, 23-27.Elsevier BV. doi: 10.1016/j.jallcom.2006.10.166.

Alapati, S.V., Johnson, J.K., & Sholl, D.S. (2007). Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage. JOURNAL OF PHYSICAL CHEMISTRY C, 111(4), 1584-1591.American Chemical Society (ACS). doi: 10.1021/jp065117+.

Dai, B., Sholl, D.S., & Johnson, J.K. (2007). First-principles investigation of adsorption and dissociation of hydrogen on Mg2Si surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 111(18), 6910-6916.American Chemical Society (ACS). doi: 10.1021/jp070469h.

Kilic, S., Michalik, S., Wang, Y., Johnson, J.K., Enick, R.M., & Beckman, E.J. (2007). Phase behavior of oxygen-containing polymers in CO2. MACROMOLECULES, 40(4), 1332-1341.American Chemical Society (ACS). doi: 10.1021/ma061422h.

Kim, S., Chen, L., Johnson, J.K., & Marand, E. (2007). Polysulfone and functionalized carbon nanotube mixed matrix membranes for gas separation: Theory and experiment. JOURNAL OF MEMBRANE SCIENCE, 294(1-2), 147-158.Elsevier BV. doi: 10.1016/j.memsci.2007.02.028.

Kondratyuk, P., Wang, Y., Liu, J., Johnson, J.K., & Jr, Y.J.T. (2007). Inter- and intratube self-diffusion in n-heptane adsorbed on carbon nanotubes. JOURNAL OF PHYSICAL CHEMISTRY C, 111(12), 4578-4584.American Chemical Society (ACS). doi: 10.1021/jp0652704.

Liu, J., Culp, J.T., Natesakhawat, S., Bockrath, B.C., Zande, B., Sankar, S.G., Garberoglio, G., & Johnson, J.K. (2007). Experimental and theoretical studies of gas adsorption in Cu-3(BTC)(2): An effective activation procedure. JOURNAL OF PHYSICAL CHEMISTRY C, 111(26), 9305-9313.American Chemical Society (ACS). doi: 10.1021/jp071449i.

Rosenbaum, E.J., English, N.J., Johnson, J.K., Shaw, D.W., & Warzinski, R.P. (2007). Thermal conductivity of methane hydrate from experiment and molecular simulation. JOURNAL OF PHYSICAL CHEMISTRY B, 111(46), 13194-13205.American Chemical Society (ACS). doi: 10.1021/jp074419o.

Zhao, X., & Johnson, J.K. (2007). Simulation of adsorption of DNA on carbon nanotubes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(34), 10438-10445.American Chemical Society (ACS). doi: 10.1021/ja071844m.

Alapati, S.V., Johnson, J.K., & Sholl, D.S. (2006). Identification of destabilized metal hydrides for hydrogen storage using first principles calculations. JOURNAL OF PHYSICAL CHEMISTRY B, 110(17), 8769-8776.American Chemical Society (ACS). doi: 10.1021/jp060482m.

Byl, O., Liu, J.C., Wang, Y., Yim, W.L., Johnson, J.K., & Jr, Y.J.T. (2006). Unusual hydrogen bonding in water-filled carbon nanotubes. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 128(37), 12090-12097.American Chemical Society (ACS). doi: 10.1021/ja057856u.

Chen, H.B., Johnson, J.K., & Sholl, D.S. (2006). Transport diffusion of gases is rapid in flexible carbon nanotubes. JOURNAL OF PHYSICAL CHEMISTRY B, 110(5), 1971-1975.American Chemical Society (ACS). doi: 10.1021/jp056911i.

Chen, L., Sholl, D.S., & Johnson, J.K. (2006). First principles study of adsorption and dissociation of CO on W(111). JOURNAL OF PHYSICAL CHEMISTRY B, 110(3), 1344-1349.American Chemical Society (ACS). doi: 10.1021/jp055374z.

English, N.J., Sorescu, D.C., & Johnson, J.K. (2006). Effects of an external electromagnetic field on rutile Tio(2): A molecular dynamics study. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 67(7), 1399-1409.Elsevier BV. doi: 10.1016/j.jpcs.2006.01.101.

Garberoglio, G., DeKlavon, M.M., & Johnson, J.K. (2006). Quantum sieving in single-walled carbon nanotubes: Effect of interaction potential and rotational-translational coupling. JOURNAL OF PHYSICAL CHEMISTRY B, 110(4), 1733-1741.American Chemical Society (ACS). doi: 10.1021/jp054511p.

Kim, S., Byl, O., Liu, J.C., Johnson, J.K., & Yates, J.T. (2006). Spectroscopic measurement of diffusion kinetics through subnanometer and larger Al2O3 particles by a new method: The interaction of 2-chloroethylethyl sulfide with gamma-Al2O3. JOURNAL OF PHYSICAL CHEMISTRY B, 110(18), 9204-9210.American Chemical Society (ACS). doi: 10.1021/jp057075f.

Lee, J.G., Hong, S.H., Ahner, J., Zhao, X.C., Chen, L.A., Johnson, J.K., & Yates, J.T. (2006). Direct observation of molecularly-aligned molecules in the second physisorbed layer-CO/Ag(110). CHEMICAL PHYSICS LETTERS, 418(1-3), 90-95.Elsevier BV. doi: 10.1016/j.cplett.2005.10.094.

Sholl, D.S., & Johnson, J.K. (2006). Making high-flux membranes with carbon nanotubes. SCIENCE, 312(5776), 1003-1004.American Association for the Advancement of Science (AAAS). doi: 10.1126/science.1127261.

Skoulidas, A.I., Sholl, D.S., & Johnson, J.K. (2006). Adsorption and diffusion of carbon dioxide and nitrogen through single-walled carbon nanotube membranes. JOURNAL OF CHEMICAL PHYSICS, 124(5), 054708.AIP Publishing. doi: 10.1063/1.2151173.

Chen, L., & Johnson, J.K. (2005). Formation of odd-numbered clusters of CO2 adsorbed on nanotube bundles. PHYSICAL REVIEW LETTERS, 94(12), 125701.American Physical Society (APS). doi: 10.1103/PhysRevLett.94.125701.

English, N.J., Johnson, J.K., & Taylor, C.E. (2005). Molecular-dynamics simulations of methane hydrate dissociation. JOURNAL OF CHEMICAL PHYSICS, 123(24), 244503.AIP Publishing. doi: 10.1063/1.2138697.

Fan, X., Potluri, V.K., McLeod, M.C., Wang, Y., Liu, J., Enick, R.M., Hamilton, A.D., Roberts, C.B., Johnson, J.K., & Beckman, E.J. (2005). Oxygenated hydrocarbon ionic surfactants exhibit CO2 solubility. J Am Chem Soc, 127(33), 11754-11762.American Chemical Society (ACS). doi: 10.1021/ja052037v.

Fan, X., Potluri, V.K., McLeod, M.C., Wang, Y., Liu, J.C., Enick, R.M., Hamilton, A.D., Roberts, C.B., Johnson, J.K., & Beckman, E.J. (2005). Oxygenated hydrocarbon ionic Surfactants exhibit CO2 solubility. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(33), 11754-11762. doi: 10.1021/ja052037v.

Garberoglio, G., Skoulidas, A.I., & Johnson, J.K. (2005). Adsorption of gases in metal organic materials: Comparison of simulations and experiments. JOURNAL OF PHYSICAL CHEMISTRY B, 109(27), 13094-13103.American Chemical Society (ACS). doi: 10.1021/jp050948l.

Kondratyuk, P., Wang, Y., Johnson, J.K., & Yates, J.T. (2005). Observation of a one-dimensional adsorption site on carbon nanotubes: Adsorption of alkanes of different molecular lengths. JOURNAL OF PHYSICAL CHEMISTRY B, 109(44), 20999-21005.American Chemical Society (ACS). doi: 10.1021/jp0582078.

Nikitin, A., Ogasawara, H., Mann, D., Denecke, R., Zhang, Z., Dai, H., Cho, K., & Nilsson, A. (2005). Hydrogenation of single-walled carbon nanotubes. 95, (p. 225507).American Physical Society (APS). doi: 10.1103/PhysRevLett.95.225507.

Yim, W.L., Byl, O., Yates, J.T., & Johnson, J.K. (2005). Dimensional effects on the LO-TO splitting in CF4: First-principles and infrared absorption studies. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 127(9), 3198-3206.American Chemical Society (ACS). doi: 10.1021/ja043540v.

Zhao, X.C., & Johnson, J.K. (2005). An effective potential for adsorption of polar molecules on graphite. MOLECULAR SIMULATION, 31(1), 1-10.Informa UK Limited. doi: 10.1080/0892702042000272889.

Baradie, B., Shoichet, M.S., Shen, Z.H., McHugh, M.A., Hong, L., Wang, Y., Johnson, J.K., Beckman, E.J., & Enick, R.M. (2004). Synthesis and solubility of linear poly(tetrafluoroethylene-co-vinyl acetate) in dense CO2: Experimental and molecular modeling results. Macromolecules, 37(7799).

Baradie, B., Shoichet, M.S., Shen, Z.H., McHugh, M.A., Hong, L., Wang, Y., Johnson, J.K., Beckman, E.J., & Enick, R.M. (2004). Synthesis and solubility of linear poly(tetrafluoroethylene-co-vinyl acetate) in dense CO2: Experimental and molecular modeling results. MACROMOLECULES, 37(20), 7799-7807.American Chemical Society (ACS). doi: 10.1021/ma049384u.

Gatica, S.M., Johnson, J.K., Zhao, X.C., & Cole, M.W. (2004). Wetting transition of water on graphite and other surfaces. JOURNAL OF PHYSICAL CHEMISTRY B, 108(31), 11704-11708.American Chemical Society (ACS). doi: 10.1021/jp048509u.

Matranga, C., Chen, L., Bockrath, B., & Johnson, J.K. (2004). Displacement of CO2 by Xe in single-walled carbon nanotube bundles. PHYSICAL REVIEW B, 70(16), 1-7.American Physical Society (APS). doi: 10.1103/PhysRevB.70.165416.

Pan, L., Sander, M.B., Huang, X.Y., Li, J., Smith, M., Bittner, E., Bockrath, B., & Johnson, J.K. (2004). Microporous metal organic materials: Promising candidates as sorbents for hydrogen storage. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 126(5), 1308-1309.American Chemical Society (ACS). doi: 10.1021/ja0392871.

Yim, W.L., Byl, O., Yates, J.T., & Johnson, J.K. (2004). Vibrational behavior of adsorbed CO2 on single-walled carbon nanotubes. JOURNAL OF CHEMICAL PHYSICS, 120(11), 5377-5386.AIP Publishing. doi: 10.1063/1.1648017.

Zhao, X.C., Johnson, J.K., & Rasmussen, C.E. (2004). Surface tension of quantum fluids from molecular simulations. JOURNAL OF CHEMICAL PHYSICS, 120(18), 8707-8715.AIP Publishing. doi: 10.1063/1.1695317.

Ackerman, D.M., Skoulidas, A.I., Sholl, D.S., & Johnson, J.K. (2003). Diffusivities of Ar and Ne in carbon nanotubes. MOLECULAR SIMULATION, 29(10-11), 677-684.Informa UK Limited. doi: 10.1080/0892702031000103239.

Byl, O., Kondratyuk, P., Forth, S.T., FitzGerald, S.A., Chen, L., Johnson, J.K., & Yates, J.T. (2003). Adsorption of CF4 on the internal and external surfaces of opened single-walled carbon nanotubes: A vibrational spectroscopy study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 125(19), 5889-5896.American Chemical Society (ACS). doi: 10.1021/ja020949g.

Kilic, S., Michalik, S., Wang, Y., Johnson, J.K., Enick, R.M., & Beckman, E.J. (2003). Effect of Grafted Lewis Base Groups on the Phase Behavior of Model Poly(dimethyl siloxanes) in CO2. Industr. Eng. Chem. Res., 42(6415).

Kilic, S., Michalik, S., Wang, Y., Johnson, J.K., Enick, R.M., & Beckman, E.J. (2003). Effect of grafted Lewis base groups on the phase behavior of model poly(dimethyl siloxanes) in CO2. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 42(25), 6415-6424.American Chemical Society (ACS). doi: 10.1021/ie030288b.

Matranga, C., Chen, L., Smith, M., Bittner, E., Johnson, J.K., & Bockrath, B. (2003). Trapped CO2 in carbon nanotube bundles. JOURNAL OF PHYSICAL CHEMISTRY B, 107(47), 12930-12941.American Chemical Society (ACS). doi: 10.1021/jp0364654.

Shi, W., & Johnson, J.K. (2003). Gas adsorption on heterogeneous single-walled carbon nanotube bundles. PHYSICAL REVIEW LETTERS, 91(1), 015504.American Physical Society (APS). doi: 10.1103/PhysRevLett.91.015504.

Shi, W., Johnson, J.K., & Cole, M.W. (2003). Wetting transitions of hydrogen and deuterium on the surface of alkali metals. PHYSICAL REVIEW B, 68(12).American Physical Society (APS). doi: 10.1103/PhysRevB.68.125401.

Smith, M.R., Bittner, E.W., Shi, W., Johnson, J.K., & Bockrath, B.C. (2003). Chemical activation of single-walled carbon nanotubes for hydrogen adsorption. JOURNAL OF PHYSICAL CHEMISTRY B, 107(16), 3752-3760.American Chemical Society (ACS). doi: 10.1021/jp027631v.

Bockrath, B., Johnson, J.K., Sholl, D.S., Howard, B., Matranga, C., Shi, W., & Sorescu, D. (2002). Igniting nanotubes with a flash. SCIENCE, 297(5579), 192.American Association for the Advancement of Science (AAAS). doi: 10.1126/science.297.5579.192.

Challa, S.R., Sholl, D.S., & Johnson, J.K. (2002). Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations. JOURNAL OF CHEMICAL PHYSICS, 116(2), 814-824.AIP Publishing. doi: 10.1063/1.1423665.

Kwon, S., Russell, J., Zhao, X.C., Vidic, R.D., Johnson, J.K., & Borguet, E. (2002). Combined experimental and theoretical investigation of polar organic adsorption/desorption from model carbonaceous surfaces: Acetone on graphite. LANGMUIR, 18(7), 2595-2600.American Chemical Society (ACS). doi: 10.1021/la001666+.

Shi, W., Zhao, X.C., & Johnson, J.K. (2002). Phase transitions of adsorbed fluids computed from multiple-histogram reweighting. MOLECULAR PHYSICS, 100(13), 2139-2150.Informa UK Limited. doi: 10.1080/00268970210122118.

Simonyan, V.V., & Johnson, J.K. (2002). Hydrogen storage in carbon nanotubes and graphitic nanofibers. JOURNAL OF ALLOYS AND COMPOUNDS, 330, 659-665.Elsevier BV. doi: 10.1016/S0925-8388(01)01664-4.

Skoulidas, A.I., Ackerman, D.M., Johnson, J.K., & Sholl, D.S. (2002). Rapid transport of gases in carbon nanotubes. PHYSICAL REVIEW LETTERS, 89(18), 185901.American Physical Society (APS). doi: 10.1103/PhysRevLett.89.185901.

Turner, C.H., Brennan, J.K., Johnson, J.K., & Gubbins, K.E. (2002). Effect of confinement by porous materials on chemical reaction kinetics. JOURNAL OF CHEMICAL PHYSICS, 116(5), 2138-2148.AIP Publishing. doi: 10.1063/1.1431590.

Zhao, X.C., Kwon, S., Vidic, R.D., Borguet, E., & Johnson, J.K. (2002). Layering and orientational ordering of propane on graphite: An experimental and simulation study. JOURNAL OF CHEMICAL PHYSICS, 117(16), 7719-7731.AIP Publishing. doi: 10.1063/1.1508363.

Challa, S.R., Sholl, D.S., & Johnson, J.K. (2001). Light isotope separation in carbon nanotubes through quantum molecular sieving. PHYSICAL REVIEW B, 63(24), 2454191-2454199.American Physical Society (APS). doi: 10.1103/PhysRevB.63.245419.

Deepak, Blakey, P.A., & Johnson, K. (2001). TCAD simulation of ion implantation test for controlling quality of GaAs substrates used for fabricating implanted devices. Journal of Electronic Materials, 30(2), 70-77.Springer Science and Business Media LLC. doi: 10.1007/s11664-001-0102-3.

Kuznetsova, A., Yates, J.T., Simonyan, V.V., Johnson, J.K., Huffman, C.B., & Smalley, R.E. (2001). Optimization of Xe adsorption kinetics in single walled carbon nanotubes. JOURNAL OF CHEMICAL PHYSICS, 115(14), 6691-6698.AIP Publishing. doi: 10.1063/1.1395057.

Munro, L.J., Johnson, J.K., & Jordan, K.D. (2001). An interatomic potential for mercury dimer. JOURNAL OF CHEMICAL PHYSICS, 114(13), 5545-5551.AIP Publishing. doi: 10.1063/1.1351877.

Shi, W., & Johnson, J.K. (2001). Histogram reweighting and finite-size scaling study of the Lennard-Jones fluids. FLUID PHASE EQUILIBRIA, 187, 171-191.Elsevier BV. doi: 10.1016/S0378-3812(01)00534-9.

Simonyan, V.V., Johnson, J.K., Kuznetsova, A., & Yates, J.T. (2001). Molecular simulation of xenon adsorption on single-walled carbon nanotubes. JOURNAL OF CHEMICAL PHYSICS, 114(9), 4180-4185.AIP Publishing. doi: 10.1063/1.1344234.

Turner, C.H., Johnson, J.K., & Gubbins, K.E. (2001). Effect of confinement on chemical reaction equilibria: The reactions 2NO <->(NO)(2) and N-2+3H(2)<-> 2NH(3) in carbon micropores. JOURNAL OF CHEMICAL PHYSICS, 114(4), 1851-1859.AIP Publishing. doi: 10.1063/1.1328756.

Turner, H.C., Johnson, K.J., & Gubbins, K.E. (2001). Effect of confinement on chemical reaction equilibria: the reactions 2NO ↔ (NO)2 and N2 + 3H2 ↔ 2NH3 in carbon micropores. Journal of Chemical Physics, 114(4), 1851-1859. doi: 10.1063/1.1328756.

Diep, P., & Johnson, J.K. (2000). An accurate H-2-H-2 interaction potential from first principles. JOURNAL OF CHEMICAL PHYSICS, 112(10), 4465-4473.AIP Publishing. doi: 10.1063/1.481009.

Diep, P., & Johnson, J.K. (2000). An accurate H-2-H-2 interaction potential from first principles (vol 112, pg 4465, 2000). JOURNAL OF CHEMICAL PHYSICS, 113(8), 3480-3481.AIP Publishing. doi: 10.1063/1.1287060.

Gatica, S.M., Stan, G., Calbi, M.M., Johnson, J.K., & Cole, M.W. (2000). Axial phase of quantum fluids in nanotubes. JOURNAL OF LOW TEMPERATURE PHYSICS, 120(5-6), 337-359.Springer Science and Business Media LLC. doi: 10.1023/A:1004636703649.

Kostov, M.K., Cole, M.W., Lewis, J.C., Diep, P., & Johnson, J.K. (2000). Many-body interactions among adsorbed atoms and molecules within carbon nanotubes and in free space. CHEMICAL PHYSICS LETTERS, 332(1-2), 26-34.Elsevier BV. doi: 10.1016/S0009-2614(00)01245-8.

(1999). Sieves to separate hydrogen by mass. Scientific Computing World, (45).

Challa, S.R., & Johnson, J.K. (1999). Molar excess volumes of liquid hydrogen and neon mixtures from path integral simulation. JOURNAL OF CHEMICAL PHYSICS, 111(2), 724-729.AIP Publishing. doi: 10.1063/1.479351.

Harris, M., Wagner, B., Halpern, S., Dobbs, M., Pagel, C., Stuffle, B., Henderson, J., & Johnson, K. (1999). Full two-dimensional electroluminescent (EL) analysis of GaAs/AlGaAs HBTs. Annual Proceedings - Reliability Physics (Symposium), 121-127.

Johnson, J., & Winnick, J. (1999). Electrochemical membrane separation of chlorine from gaseous hydrogen chloride waste. Separation and Purification Technology, 15(3), 223-229.Elsevier BV. doi: 10.1016/s1383-5866(98)00103-8.

Johnson, J.K. (1999). Reactive canonical Monte Carlo. MONTE CARLO METHODS IN CHEMICAL PHYSICS, 105, 461-481.John Wiley & Sons, Inc. doi: 10.1002/9780470141649.ch15.

Johnson, J.K. (1999). Molecular modelling for the masses. Scientific Computing World, (47).

Simonyan, V.V., Diep, P., & Johnson, J.K. (1999). Molecular simulation of hydrogen adsorption in charged single-walled carbon nanotubes. JOURNAL OF CHEMICAL PHYSICS, 111(21), 9778-9783.AIP Publishing. doi: 10.1063/1.480313.

Wang, Q., & Johnson, J.K. (1999). Computer simulations of hydrogen adsorption on graphite nanofibers. Journal of Physical Chemistry B, 103(2), 279-281. doi: 10.1021/jp9839100.

Wang, Q.Y., & Johnson, J.K. (1999). Optimization of carbon nanotube arrays for hydrogen adsorption. JOURNAL OF PHYSICAL CHEMISTRY B, 103(23), 4809-4813.American Chemical Society (ACS). doi: 10.1021/jp9900032.

Wang, Q.Y., & Johnson, J.K. (1999). Computer simulations of hydrogen adsorption on graphite nanofibers. JOURNAL OF PHYSICAL CHEMISTRY B, 103(2), 277-281.American Chemical Society (ACS). doi: 10.1021/jp9839100.

Wang, Q.Y., & Johnson, J.K. (1999). Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes and idealized carbon slit pores. JOURNAL OF CHEMICAL PHYSICS, 110(1), 577-586.AIP Publishing. doi: 10.1063/1.478114.

Wang, Q.Y., Challa, S.R., Sholl, D.S., & Johnson, J.K. (1999). Quantum sieving in carbon nanotubes and zeolites. PHYSICAL REVIEW LETTERS, 82(5), 956-959.American Physical Society (APS). doi: 10.1103/PhysRevLett.82.956.

Bojan, M.J., Cole, M.W., Johnson, J.K., Steele, W.A., & Wang, Q. (1998). Computer simulation studies of adsorption of simple gases on alkali metal surfaces. JOURNAL OF LOW TEMPERATURE PHYSICS, 110(1-2), 653-658.Springer Science and Business Media LLC. doi: 10.1023/A:1022548025330.

Diep, P., Jordan, K.D., Johnson, J.K., & Beckmann, E.J. (1998). CO2-fluorocarbon and CO2-hydrocarbon interactions from first-principles calculations. Journal of Physical Chemistry A, 102(12), 2231-2236. doi: 10.1021/jp9730306.

Diep, P., Jordan, K.D., Johnson, J.K., & Beekman, E.J. (1998). CO2-fluorocarbon and CO2-hydrocarbon interactions from first-principles calculations. JOURNAL OF PHYSICAL CHEMISTRY A, 102(12), 2231-2236.American Chemical Society (ACS). doi: 10.1021/jp9730306.

Johnson, J.D., Diep, P., Jordan, K.D., & Beckman, E.J. (1998). So why are fluorocarbons CO2-philic anyway?. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 215, U195-U196.

Wang, Q., & Johnson, J.K. (1998). Adsorption of hydrogen in graphitic slit pores. INTERNATIONAL JOURNAL OF THERMOPHYSICS, 19(3), 835-844.Springer Science and Business Media LLC. doi: 10.1023/A:1022690922778.

Wang, Q.Y., & Johnson, J.K. (1998). Hydrogen adsorption on graphite and in carbon slit pores from path integral simulations. MOLECULAR PHYSICS, 95(2), 299-309.Informa UK Limited. doi: 10.1080/00268979809483162.

Broughton, J.Q., Lill, J.V., & Johnson, J.K. (1997). C-60 phase diagram: A full free-energy analysis. PHYSICAL REVIEW B, 55(5), 2808-2817.American Physical Society (APS). doi: 10.1103/PhysRevB.55.2808.

Broughton, J.Q., Lill, J.V., & Johnson, J.K. (1997). Sphase diagram: A full free-energy analysis. Physical Review B - Condensed Matter and Materials Physics, 55(5), 2808-2817. doi: 10.1103/PhysRevB.55.2808.

Butler, K.M., Johnson, K., Platt, J., Kinra, A., & Saxena, J. (1997). Automated diagnosis in testing and failure analysis. IEEE Design & Test of Computers, 14(3), 83-89.Institute of Electrical and Electronics Engineers (IEEE). doi: 10.1109/54.606003.

Wang, Q.Y., & Johnson, J.K. (1997). Phase equilibrium of quantum fluids from simulation: Hydrogen and neon. FLUID PHASE EQUILIBRIA, 132(1-2), 93-116.Elsevier BV. doi: 10.1016/S0378-3812(97)00003-4.

Wang, Q.Y., Johnson, J.K., & Broughton, J.Q. (1997). Path integral grand canonical Monte Carlo. JOURNAL OF CHEMICAL PHYSICS, 107(13), 5108-5117.AIP Publishing. doi: 10.1063/1.474874.

Johnson, J.K. (1996). Perturbation theory and computer simulations for linear and ring model polymers. JOURNAL OF CHEMICAL PHYSICS, 104(4), 1729-1742.AIP Publishing. doi: 10.1063/1.470758.

Wang, Q.U., Johnson, J.K., & Broughton, J.Q. (1996). Thermodynamic properties and phase equilibrium of fluid hydrogen from path integral simulations. MOLECULAR PHYSICS, 89(4), 1105-1119.Informa UK Limited. doi: 10.1080/002689796173516.

Johnson, J.K. (1995). Molecular Simulation of Phase and Chemical Equilibria. AIChE Separations Division Topical Conference Preprint, 1.

JOHNSON, J.K., DAVIDSON, B.N., PEDERSON, M.R., & BROUGHTON, J.Q. (1994). ENERGETICS AND STRUCTURE OF TOROIDAL FORMS OF CARBON. PHYSICAL REVIEW B, 50(23), 17575-17582.American Physical Society (APS). doi: 10.1103/PhysRevB.50.17575.

JOHNSON, J.K., MULLER, E.A., & GUBBINS, K.E. (1994). EQUATION OF STATE FOR LENNARD-JONES CHAINS. JOURNAL OF PHYSICAL CHEMISTRY, 98(25), 6413-6419.American Chemical Society (ACS). doi: 10.1021/j100076a028.

JOHNSON, J.K., PANAGIOTOPOULOS, A.Z., & GUBBINS, K.E. (1994). REACTIVE CANONICAL MONTE-CARLO - A NEW SIMULATION TECHNIQUE FOR REACTING OR ASSOCIATING FLUIDS. MOLECULAR PHYSICS, 81(3), 717-733.Informa UK Limited. doi: 10.1080/00268979400100481.

JOHNSON, J.K., ZOLLWEG, J.A., & GUBBINS, K.E. (1993). THE LENNARD-JONES EQUATION OF STATE REVISITED. MOLECULAR PHYSICS, 78(3), 591-618.Informa UK Limited. doi: 10.1080/00268979300100411.

JOHNSON, J.K., & GUBBINS, K.E. (1992). PHASE-EQUILIBRIA FOR ASSOCIATING LENNARD-JONES FLUIDS FROM THEORY AND SIMULATION. MOLECULAR PHYSICS, 77(6), 1033-1053.Informa UK Limited. doi: 10.1080/00268979200102981.

Goronkin, H., Tehrani, S., Remmel, T., Fejes, P.L., & Johnston, K.J. (1989). Ohmic contact penetration and encroachment in GaAs/AlGaAs and GaAs FETs. IEEE Transactions on Electron Devices, 36(2), 281-288.Institute of Electrical and Electronics Engineers (IEEE). doi: 10.1109/16.19927.

JOHNSON, J.K., & ROWLEY, R.L. (1989). PREDICTION OF VAPOR LIQUID EQUILIBRIA IN BINARY-MIXTURES CONTAINING POLAR COMPONENTS FROM AN EXTENDED LEE-KESLER CORRESPONDING-STATES TECHNIQUE. FLUID PHASE EQUILIBRIA, 44(3), 255-272.Elsevier BV. doi: 10.1016/0378-3812(89)80056-1.

JOHNSON, J.K., & ROWLEY, R.L. (1989). APPLICATION OF AN EXTENDED LEE-KESLER CORRESPONDING-STATES TECHNIQUE TO PREDICTION OF VAPOR LIQUID EQUILIBRIA IN MULTICOMPONENT MIXTURES CONTAINING POLAR COMPONENTS. INTERNATIONAL JOURNAL OF THERMOPHYSICS, 10(2), 479-492.Springer Science and Business Media LLC. doi: 10.1007/BF01133544.

WILDING, W.V., JOHNSON, J.K., & ROWLEY, R.L. (1987). THERMODYNAMIC PROPERTIES AND VAPOR-PRESSURES OF POLAR FLUIDS FROM A 4-PARAMETER CORRESPONDING-STATES METHOD. INTERNATIONAL JOURNAL OF THERMOPHYSICS, 8(6), 717-735.Springer Science and Business Media LLC. doi: 10.1007/BF00500790.

Johnson, J.K., & Ye, J. Design of Stratified Functional Nanoporous Materials for CO2 Capture and Conversion. Office of Scientific and Technical Information (OSTI). doi: 10.2172/1396051.

Ye, J., Li, L., & Johnson, J.K. (2018). The effect of topology in Lewis pair functionalized metal organic frameworks on CO2 adsorption and hydrogenation. In CATALYSIS SCIENCE & TECHNOLOGY, 8(18), (pp. 4609-4617).Royal Society of Chemistry (RSC). doi: 10.1039/c8cy01018h.

Chan, W.F., Chen, H.Y., Marand, E., & Johnson, J.K. (2014). Functionalized carbon nanotube nanocomposite membranes for water desalination: Experimental study. In Nanoscale Science and Engineering Forum 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future, (p. 447).

Chen, H.Y., Chan, W.F., Marand, E., & Johnson, J.K. (2014). Simulations and experiments of carbon nanotube-polyamide nanocomposite membranes for water desalination. In Nanoscale Science and Engineering Forum 2013 - Core Programming Area at the 2013 AIChE Annual Meeting: Global Challenges for Engineering a Sustainable Future, (pp. 413-422).

Johnson, K. (2013). Developing strategies to improve non-residential water efficiency for Australian water utilities. In Sustainable Water Management Conference 2013.

Johnson, K. (2012). Molecular modeling of CO2 capture: Physical and chemical absorption and adsorption. 243rd ACS National Meeting.San Diego, California.

Johnson, K., & Hebert, E. (2012). Direct current to direct current - A bridge to zero net energy. In World Renewable Energy Forum, WREF 2012, Including World Renewable Energy Congress XII and Colorado Renewable Energy Society (CRES) Annual Conferen, 5, (pp. 3749-3755).

Marand, E., Surapathi, A., Chan, W.F., Chen, H.Y., Chen, D.L., Shao, X.H., & Johnson, J.K. (2012). CNT-polyamide nanocomposite membranes for gas and water. In Technical Proceedings of the 2012 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2012, (pp. 684-686).

Zhang, B., Van Duin, A.C.T., & Johnson, J.K. (2012). Development of reaxff force field for carbon dioxide capture with ionic liquids: A combined first principles and classical simulation. AIChE Annual Meeting.Pittsburgh, PA.

Johnson, J.K. (2011). Proton transport across a hydroxyl functionalized graphene membrane Pabitra Choudhury. In 11AIChE - 2011 AIChE Annual Meeting, Conference Proceedings.

Li, P., Johnson, K., & Matthews, M.A. (2011). A computational study of steam hydrolysis of NaBH 4. AIChE Annual Meeting.Minneapolis, MN.

Liu, H., Matthews, M.A., Li, P., & Johnson, K. (2011). Deliquescence behavior of sodium borohydride and steam. AIChE Annual Meeting.Minneapolis, MN.

Liu, H., Matthews, M.A., Li, P., & Johnson, K. (2011). Deliquescence behavior of sodium borohydride and steam. In AIChE Annual Meeting, Conference Proceedings.

Liu, J., Chen, D.L., Bucior, B., Jiang, D.E., & Johnson, J.K. (2011). Novel porous carbon nanotube membranes for separation of CH 4/CO 2 and CH 4/H 2 mixtures. AIChE Annual Meeting.Minneapolis, MN.

Liu, J., Chen, D.L., Culp, J., Goodman, A., & Johnson, J.K. (2011). Adsorption of CO2 in a spin-crossover metal coordination polymer. AIChE Annual Meeting.Minneapolis, MN.

Retnamma, R., Yu, L., Rangel, C.M., Novais, A.Q., Johnson, K., & Matthews, M.A. (2011). Kinetics of self-hydrolysis of concentrated sodium borohydride solutions at high temperatures. AIChE Annual Meeting.Minneapolis, MN.

Retnamma, R., Yu, L., Rangel, C.M., Novais, A.Q., Johnson, K., & Matthews, M.A. (2011). Kinetics of self-hydrolysis of concentrated sodium borohydride solutions at high temperatures. In AIChE Annual Meeting, Conference Proceedings.

Zhang, B., & Johnson, J.K. (2011). First principles and classical simulations of ionic liquids for carbon dioxide capture. AIChE Annual Meeting.Minneapolis, MN.

Zhang, B., Duan, Y., & Johnson, K. (2011). Thermodynamic predictions of carbonate reactions: How good is DFT?. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 241.

Zhang, B., Van Duin, A.C.T., & Johnson, J.K. (2011). First principles and classical simulations of ionic liquids for carbon dioxide capture. In Engineering Sciences and Fundamentals - Core Programming Topic at the 2011 AIChE Annual Meeting, 1, (p. 128).

Li, P., Johnson, K., Beaird, A.M., & Matthews, M.A. (2010). First-principles study of sodium borohydride for hydrogen storage. AIChE Annual Meeting.Salt Lake City, UT.

Sholl, D., van Heest, T., Haldoupis, E., Watanabe, T., Nair, S., Allendorf, M., Meek, S., Perry, J., & Greathouse, J. (2010). Combining modeling and experiments to develop metal-organic framework materials for efficient adsorption- and membrane-based chemical separations. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 240.

Sholl, D.S., Kim, K.C., Kulkarni, A., & Johnson, J.K. (2010). Large-scale screening of metal hydrides for hydrogen storage based on equilibrium reaction thermodynamics. 239th ACS National Meeting.San Francisco, CA.

Yu, L., Beaird, A.M., Li, P., Johnson, J.K., Retnamma, R., & Matthews, M.A. (2010). An NMR study of sodium borohydride hydrolysis in concentrated aqueous solution AIChE meeting november 2010. In AIChE Annual Meeting, Conference Proceedings.

Yu, L., Beaird, A.M., Li, P., Johnson, J.K., Retnamma, R., & Matthews, M.A. (2010). An NMR study of sodium borohydride hydrolysis in concentrated aqueous solution AlChE Meeting November 2010. In AIChE Annual Meeting, Conference Proceedings.

Johnson, J.K. (2009). PHYS 213-Synergy between theory and experiments: Enhanced insight through working together. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 237.

Johnson, J.K., Rankin, R.B., & Liu, J.C. (2009). PHYS 96-Adsorption and diffusion of hydrogen in nanoporous materials. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 237.

Liu, X., Hu, J., Cheng, B., Qin, H., Zhao, M., & Yang, C. (2009). First-principles study of O-2 adsorption on the LaFeO3 (010) surface. AIChE Annual Meeting.Pittsburgh, PA. doi: 10.1016/j.snb.2009.03.052.

Johnson, J.K., Liu, J.C., Rankin, R.B., Chen, D.L., Xie, H.B., & Zhang, B. (2008). Modeling CO2 capture using Ab Initio and statistical mechanical methods. AIChE Spring National Meeting.Tampa, Florida.

Johnson, J.K., Rankin, R.B., Hao, S., & Sholl, D.S. (2008). FUEL 86-Density functional theory study of adsorption and dissociation of contaminants on zinc orthotitanate. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 235.

Johnson, K., Liu, J., Keskin, S., & Sholl, D.S. (2008). Molecular modeling study of adsorption and diffusion of mixed gases in cubtc metal organic framework. ACS Spring National Meeting/AIChE Spring National Meeting.New Orleans, Louisiana.

Rankin, R.B., & Johnson, J.K. (2008). Characterization of the adsorption of CO2 in metal-organic framework and zeolitic-imidazolate framework materials by density functional theory calculations. AIChE Annual Meeting.Philadelphia, PA.

Sholl, D.S., Alapati, S., Kim, K.C., Dai, B., & Johnson, J.K. (2008). Using thermodynamic properties from first-principles calculations to accelerate the search for metal hydride-based hydrogen storage materials. ACS and AIChE Joint Spring 2008 National Meeting.New Orleans, LA, USA.

Sholl, D.S., Alapati, S., Kim, K.C., Dai, B., & Johnson, J.K. (2008). ACSAICHE 99086-Using thermodynamic properties from first-principles calculations to accelerate the search for metal hydride-based hydrogen storage materials. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 235.

Bing, D., Sholl, D.S., & Johnson, J.K. (2007). Computational study of surface reaction kinetics and poisoning of metal hydrides. In AIChE Annual Meeting, Conference Proceedings.

Dai, B., Sholl, D., & Johnson, J.K. (2007). Computational study of surface reaction kinetics and poisoning of metal hydrides. ACS National Meeting.Boston, MA.

Dai, B., Sholl, D., & Johnson, J.K. (2007). FUEL 166-Computational study of surface reaction kinetics and poisoning of metal hydrides. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 234.

Hao, S., Sholl, D., & Johnson, J.K. (2007). CATL 9-First principles investigation of adsorption and dissociation of AsH3 and H2Se on Zn2TiO4 (010) surface. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 234.

Johnson, J.K., Alapati, S., Dai, B., & Sholl, D.S. (2007). Predicting the thermodynamics and initial kinetics of complex hydride systems. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 233.

Johnson, J.K., Wang, Y., Liu, J.C., & Sholl, D.S. (2007). COMP 212-Calculation of diffusion coefficients of water and alkanes through single-walled carbon nanotubes from simulations. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 234.

Johnson, K., Alapati, S.V., Dai, B., & Sholl, D.S. (2007). The predictive power of atomically-detailed simulations. AIChE Annual Meeting.Salt Lake City, UT.

Liu, J., Johnson, K., Culp, J., Natesakhawat, S., Bockrath, B., Sankar, S.G., Zande, B., & Garberoglio, G. (2007). Experimental and theoretical studies of gas adsorption in Cu3(Btc)2. AIChE Annual Meeting.Salt Lake City, UT.

Rankin, R.B., Johnson, J.K., Sholl, D.S., Tian, H., Siriwardane, R., Campos, A., Spivey, J.J., & Roy, A.D. (2007). Computational design of novel sorbent materials for IGCC H2S removal and process intensification. ACS National Meeting.Boston, MA.

Rankin, R.B., Johnson, J.K., Sholl, D.S., Tian, H., Siriwardane, R., Campos, A., Spivey, J.J., & Roy, A.D. (2007). FUEL 83-Computational design of novel sorbent materials for IGCC H2S removal and process intensification. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 234.

Rankin, R.B., Johnson, K., Sholl, D.S., & Hao, S. (2007). Density functional theory characterization of zinc orthotitanate sorbents for hydrogen sulfide dissociation. AIChE Annual Meeting.Salt Lake City, UT.

Rankin, R.B., Johnson, K., Sholl, D.S., & Hao, S. (2007). Density functional theory characterization of zinc orthotitanate sorbents for hydrogen sulfide dissociation. In 2007 AIChE Annual Meeting.

Sholl, D., Alapati, S., Dai, B., & Johnson, J.K. (2007). Discovery of new destabilized hydrides for reversible hydrogen storage using first principles calculations. Symposium on Hydrogen Storage and Fuel Cell Technology, ACS National Meeting.Boston, MA.

Sholl, D., Semidey-Flecha, L., Ling, C., & Wechsung, A. (2007). First-principles approaches to screening multicomponent metal alloys and sulfides for hydrogen purification membranes. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 234.

Alapati, S.V., Dai, H., Johnson, K.J., & Sholl, D.S. (2006). First principles calculations of destabilized alloys for hydrogen storage applications. 2006 TMS Annual Meeting.San Antonio, TX.

Dai, B., Johnson, J.K., & Alapati, S. (2006). First principles investigation of adsorption and dissociation of hydrogen on the Mg2Si surface. AIChE Annual Meeting.San Francisco, CA.

Liu, J.C., Dai, B., & Johnson, K. (2006). Modeling hydrogen adsorption in microporous metal-organic frameworks. AIChE Annual Meeting.San Francisco, CA.

Sankar, S.G., Zande, B., Pan, L., Li, J., Liu, J., & Johnson, K. (2006). Development of hydrogen storage materials. In 23rd Annual International Pittsburgh Coal Conference, PCC - Coal-Energy, Environment and Sustainable Development.

Sholl, D., Alapati, S., Dai, B., & Johnson, J.K. (2006). Screening destabilized metal hydrides for reversible hydrogen storage. 233rd ACS National Meeting & Exposition - Spring 2007.Chicago, IL.

Sholl, D., Alapati, S., Dai, B., & Johnson, J.K. (2006). FUEL 98-Screening destabilized metal hydrides for reversible hydrogen storage. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 232.

Wang, Y., Liu, J.C., & Johnson, K. (2006). Diffusion studies of water and n-alkane molecules in carbon nanotubes. AIChE Annual Meeting.San Francisco, CA.

Byl, O., Liu, J., Wang, Y., Yim, W.L., Johnson, K., & Yates, J.T. (2005). Water confinement in carbon nanotubes. AIChE Annual Meeting.Cincinnati, Ohio.

Byl, O., Liu, J., Wang, Y., Yim, W.L., Johnson, K., & Yates, J.T. (2005). Water confinement in carbon nanotubes. In AIChE Annual Meeting, Conference Proceedings, (p. 14031).

Garberoglio, G., & Johnson, K. (2005). Quantum sieving of hydrogen isotopes in carbon nanotubes. AIChE Annual Meeting.Cincinnati, Ohio.

Garberoglio, G., Skoulidas, A., & Johnson, K. (2005). Mechanisms of hydrogen adsorption in Metal Organic Frameworks. AIChE Annual Meeting.Cincinnati, Ohio.

Garberoglio, G., Skoulidas, A., & Johnson, K. (2005). Mechanisms of hydrogen adsorption in metal organic Frameworks. In AIChE Annual Meeting Conference Proceedings, 2005.

Kondratyuk, P., Wang, Y., Johnson, J.K., & Yates, J.T. (2005). Quasi-one-dimensional adsorption of alkanes on carbon nanotubes observed from experiments and simulations. AIChE Annual Meeting.Cincinnati, Ohio.

Skoulidas, A., & Garberoglio, G. (2005). Computer simulation of hydrogen in metal organic frameworks. The 229th ACS National Meeting.San Diego, CA.

Skoulidas, A., Shall, D.S., & Johnson, K. (2005). Transport of CO2 and N2 through single-walled carbon nanotube membranes. AIChE Annual Meeting.Cincinnati, Ohio.

Skoulidas, A.I., Garberoglio, G., & Johnson, J.K. (2005). Computer simulation of hydrogen adsorption in metal organic frameworks. In ACS Division of Fuel Chemistry, Preprints, 50(1), (pp. 18-19).

Skoulides, A., Chen, H.B., Chong, S.S., Johnson, J.K., & Sholl, D. (2004). Carbon nanotubes as high flux/high selectivity gas separation membranes. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 227, (pp. U350-U351).

Yates, J.T., Byl, O., Kondratyuk, P., Johnson, J.K., & Simonyan, V. (2004). Filling molecular-size test tubes and probing the contents by infrared spectroscopy. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 227, (p. U859).

Yates, J.T., Kuznetsova, A., Mawhinney, D.B., Byl, O., Kondratyuk, P., FitzGerald, S., Forth, S., Chen, L., & Johnson, J.K. (2003). Surface chemistry of single walled carbon nanotubes. In ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 225, (p. U617).

Hartin, O.L., Ray, M., Li, P., & Johnson, K. (2001). Compound semiconductor physical device simulation for technology development at Motorola. In Technical Digest - GaAs IC Symposium (Gallium Arsenide Integrated Circuit), (pp. 163-165).

Ray, M., Hill, D., Hartin, O., Johnson, K., & Li, P. (2001). Thermal impact of InGaAs on InP based HBTs. In Technical Digest - GaAs IC Symposium (Gallium Arsenide Integrated Circuit), (pp. 261-264).

Gustrau, J., Fiechtner, F., & Hoffmann, M. (1999). VCO linearisation by frequency feedback. In 1998 IEEE Radio Frequency Integrated Circuits (RFIC) Symposium. Digest of Papers (Cat. No.98CH36182), (pp. 135-138).IEEE. doi: 10.1109/rfic.1998.682065.

Johnson, J.K. (1999). Isotope separation by quantum molecular sieving. ACS National Meeting, Anaheim, California.

Blakey, P.A., Deepak, Johnson, K., Recker, C., & Varadarajan, S. (1998). Application of GaAs TCAD in industry. In Materials Research Society Symposium - Proceedings, 490, (pp. 83-91).

Butler, K.M., Johnson, K., Platt, J., Jones, A., & Saxena, J. (1996). Integrating automated diagnosis into the testing and failure analysis operations. In IEEE International Test Conference (TC), (p. 934).

Mehta, A., Kennedy, J., Johnson, K., Cano, F., Anderson, D., Chong, D., Hamilton, G., Brady, D., Murtuza, M., Hundt, P., Hong, N., Valente, F., Rusu, S., Kaul, S., & Gannon, T. (1993). SuperSPARC multi chip module. In Proceedings 1993 IEEE Multi-Chip Module Conference, (pp. 19-28).

Research interests

Carbon dioxide capture
Catalytic hydrogenation of carbon...
Gas Adsorption on Metallic and...
Gas Separation with Porous Carbon...
Modeling Catalytic Nanoparticles on...
Reactions of Water with Sodium...
Reactive Force Field for Cobalt