Publications

Greathouse, J.A., Harvey, J.A., Ho, T.A., Leung, K., Lee, A., Criscenti, L., Gonzalez, R.I., Johnston, C.T., & Johnston, C.T. (2018). Modeling of Adsorption and Vibrational Properties at Hydroxylated Mineral Surfaces [Conference Poster]. https://www.osti.gov/biblio/1575162

Leung, K., Criscenti, L., Knight, A.W., Ilgen, A.G., Ho, T.A., Greathouse, J.A., & Greathouse, J.A. (2018). Concerted Metal Cation Desorption and Proton Transfer on Deprotonated Silica Surface [Conference Poster]. 10.1021/acs.jpclett.8b02173

Criscenti, L., Ho, T.A., Lee, A., Greathouse, J.A., Leung, K., Wang, Y., & Wang, Y. (2018). Molecular Modeling of Nanoparticle-Water Interactions: Adsorption and Aggregation [Conference Poster]. https://www.osti.gov/biblio/1574866

Harvey, J.A., McEntee, M., Garibay, S., Durke, E., Decoste, J., Greathouse, J.A., Gallis, D.F.S., & Gallis, D.F.S. (2018). Binding of Organophosphorous Compounds in Metal-Organic Frameworks as Explored by Density Functional Theory and Infrared Spectroscopy [Presentation]. https://www.osti.gov/biblio/1573186

Ilgen, A.G., Criscenti, L., Greathouse, J.A., Leung, K., Knight, A.W., Ho, T.A., Harvey, J.A., Loera, L., & Loera, L. (2018). Interfacial Geochemistry of Nanopores: Molecular Behavior in Subsurface Environments [Conference Poster]. https://www.osti.gov/biblio/1570175

Greathouse, J.A., Harvey, J.A., Zeitler, T., Criscenti, L., Cygan, R.T., Fredrich, J.T., Jerauld, G.R., Johnston, C.T., & Johnston, C.T. (2018). Molecular Modeling of Vibrational and Adsorption Properties at Clay Edges [Conference Poster]. https://www.osti.gov/biblio/1526120

Ho, T.A., Greathouse, J.A., Criscenti, L., Wang, Y., & Wang, Y. (2018). Molecular study of the edge effect on aqueous cation adsorption on gibbsite nanoparticles [Conference Poster]. https://www.osti.gov/biblio/1525925

Ho, T.A., Greathouse, J.A., Criscenti, L., & Criscenti, L. (2018). Enhanced Ion Adsorption on Mineral Nanoparticles. Langmuir, 34(20), pp. 5926-5934. 10.1021/acs.langmuir.8b00680

Ho, T.A., Greathouse, J.A., Criscenti, L., & Criscenti, L. (2018). Enhanced Ion Adsorption on Mineral Nanoparticles. Langmuir, 34(20), pp. 5926-5934. https://doi.org/10.1021/acs.langmuir.8b00680

Greathouse, J.A., Boyle, T., Kemp, R.A., & Kemp, R.A. (2018). Computational Evaluation of Mg-Salen Compounds as Subsurface Fluid Tracers: Molecular Dynamics Simulations in Toluene-Water Mixtures and Clay Mineral Nanopores. Energy and Fuels, 32(4), pp. 4969-4978. 10.1021/acs.energyfuels.8b00435

Greathouse, J.A. (2018). Molecular Dynamics in Nanoporous Materials using Density Functional Theory [Presentation]. https://www.osti.gov/biblio/1506567

Weck, P.F., Kim, E., Greathouse, J.A., Gordon, M., Bryan, C.R., & Bryan, C.R. (2018). Assessing exchange-correlation functionals for elasticity and thermodynamics of $\alpha$ - ${\mathrm{ZrW}}_2{\mathrm{O}}_8$ : A density functional perturbation theory study. Chemical Physics Letters, 698. 10.1016/j.cplett.2018.03.025

Criscenti, L., Ho, T.A., Greathouse, J.A., Wang, Y., & Wang, Y. (2018). Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering [Conference Poster]. https://www.osti.gov/biblio/1503760

Gallis, D.F.S., Harvey, J.A., Pearce, C.J., Kinnan, M., Greathouse, J.A., Decoste, J., & Decoste, J. (2018). Efficient MOF-based degradation of organophosphates in non-aqueous environments [Conference Poster]. https://www.osti.gov/biblio/1503426

Reichardt, T.A., Greathouse, J.A., Ray, J., Craven, J.M., Eaton, S.W., Brady, P.V., Kulp, T.J., & Kulp, T.J. (2017). Developing the Color Key for "Hyperspectral Google Earth" [Presentation]. https://www.osti.gov/biblio/1806474

Ho, T.A., Criscenti, L., Greathouse, J.A., Wang, Y., & Wang, Y. (2017). Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering. Scientific Reports, 7(1). 10.1038/s41598-017-15639-4

Criscenti, L., Ho, T.A., Greathouse, J.A., Wang, Y., & Wang, Y. (2017). Differential retention and release of CO2 and CH4 in kerogen nanopores from molecular simulations [Conference Poster]. https://www.osti.gov/biblio/1485511

Nenoff, T.M., Small, L.J., Gallis, D.F.S., Greathouse, J.A., Parkes, M., Chapman, K.W., & Chapman, K.W. (2017). Light Gas Separations and Storage with MOFs; Tying the nanoscale science to bulk scale energy and environment applications [Presentation]. https://www.osti.gov/biblio/1482309

Harvey, J.A., Johnston, C., Greathouse, J.A., & Greathouse, J.A. (2017). The Infrared Spectrum of Protonated and Deuterated Clay Edges: Validation of Model Parameters [Conference Poster]. https://www.osti.gov/biblio/1483225

Harvey, J.A., Greathouse, J.A., & Greathouse, J.A. (2017). The Infrared Spectrum of Protonated and Deuterated Clay Edges: Validation of Model Parameters [Conference Poster]. https://www.osti.gov/biblio/1483163

Gallis, D.F.S., Pearce, C.J., Kinnan, M., Harvey, J.A., Greathouse, J.A., Decoste, J., & Decoste, J. (2017). Solvolysis of Organophosphates via a Multifunctional Tunable Metal-Organic Framework Materials Platform [Conference Poster]. https://www.osti.gov/biblio/1481482

Greathouse, J.A., Cygan, R.T., Fredrich, J.T., Jerauld, G.R., & Jerauld, G.R. (2017). Adsorption of Aqueous Crude Oil Components on the Basal Surfaces of Clay Minerals: Molecular Simulations Including Salinity and Temperature Effects. Journal of Physical Chemistry C, 121(41), pp. 22773-22786. 10.1021/acs.jpcc.7b06454

Zeitler, T., Greathouse, J.A., Cygan, R.T., Fredrich, J.T., Jerauld, G.R., & Jerauld, G.R. (2017). Molecular Dynamics Simulation of Resin Adsorption at Kaolinite Edge Sites: Effect of Surface Deprotonation on Interfacial Structure. Journal of Physical Chemistry C, 121(41), pp. 22787-22796. 10.1021/acs.jpcc.7b06688

Greathouse, J.A. (2017). Molecular Simulations of Mineral-Fluid Interfaces with Geochemical and Petroleum Applications [Presentation]. https://www.osti.gov/biblio/1478148

Weck, P.F., Gordon, M., Bryan, C.R., Greathouse, J.A., Meserole, S., Rodriguez, M.A., Payne, C., Kim, E., & Kim, E. (2017). Density Functional Perturbation Theory Analysis of Negative Thermal Expansion Materials: A Combined Computational and Experimental Study of α-ZrW₂O₈. Journal of Physical Chemistry. C, 49(8). 10.1002/jrs.5396