Publications

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

Kemp, R., Boyle, T., Greathouse, J.A., Staples, O., Roper, T.M., Perales, D., Fasulo, F., Sanchez, J.C., Habteyes, T.G., Sears, J.M., Wyss, K.M., Cramer, R., & Cramer, R. (2017). Detection of Soluble Ligand-Tuned Molecular Tags for Subterranean Fluid Flow Monitoring Using Resonance Raman Spectroscopy. 10.2172/1603849

Greathouse, J.A., Criscenti, L., Ilgen, A.G., Leung, K., & Leung, K. (2017). Interfacial Geochemistry of Nanopores: Molecular Behavior in Subsurface Environments [Conference Poster]. https://www.osti.gov/biblio/1463786

Kemp, R., Staples, O., Sanchez, J.C., Tesema, T.E., Sears, J.M., Habteyes, T.G., Roper, T.M., Greathouse, J.A., Boyle, T., & Boyle, T. (2017). Solution Behavior and Resonance Raman Spectroscopic Investigation of salen-type Modified Subterranean Fluid Flow Tracers [Conference Poster]. https://www.osti.gov/biblio/1464893

Kemp, R., Boyle, T., Greathouse, J.A., Sears, J.M., Staples, O., Perales, D., Wyss, K.M., Roper, T.M., & Roper, T.M. (2017). Main group complexes useful for tracking underground fluid flows [Conference Poster]. https://www.osti.gov/biblio/1465915

Harvey, J.A., Greathouse, J.A., Gallis, D.F.S., & Gallis, D.F.S. (2017). Molecular Modeling Insights into the Adsorption and Degradation of Chemical Warfare Agents by Metal Organic Frameworks [Conference Poster]. https://www.osti.gov/biblio/1466482

Gallis, D.F.S., Pearce, C.J., Kinnan, M., Harvey, J.A., Greathouse, J.A., Decoste, J., & Decoste, J. (2017). Insights into the MOF-based Degradation of Organophosphates in Non-Aqueous Media: a Combined Experimental-Modeling Study [Conference Poster]. https://www.osti.gov/biblio/1466490

Greathouse, J.A. (2017). Molecular Simulations of Mineral-Fluid Interfaces [Presentation]. https://www.osti.gov/biblio/1468000

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/1467999

Pouvreau, M., Greathouse, J.A., Cygan, R.T., Kalinichev, A.G., & Kalinichev, A.G. (2017). Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal-O-H Angle Bending Terms. Journal of Physical Chemistry C, 121(27), pp. 14757-14771. https://doi.org/10.1021/acs.jpcc.7b05362

Criscenti, L., Ho, T.A., Greathouse, J.A., Wang, Y., & Wang, Y. (2017). Molecular modeling of gas adsorption and release from subsurface porous media [Conference Poster]. https://www.osti.gov/biblio/1462812

Greathouse, J.A. (2017). Breakout Session: Interfaces (solid/liquid) [Conference Poster]. https://www.osti.gov/biblio/1463443

Greathouse, J.A., Sears, J.M., Staples, O., Perales, D., Wyss, K.M., Boyle, T., Kemp, R., & Kemp, R. (2017). Synthesis Spectroscopy and Molecular Modeling of Metal-Ligand Tracers for Characterization of Subsurface Fluid Flow [Conference Poster]. https://www.osti.gov/biblio/1367236

Nenoff, T.M., Gallis, D.F.S., Greathouse, J.A., Parkes, M.V., Chapman, K.W., & Chapman, K.W. (2017). Design and Synthesis of Novel Porous Materials for Energy and Environmental Applications [Conference Poster]. https://www.osti.gov/biblio/1456345

Brien, M.J.'., Greathouse, J.A., Tenney, C.M., & Tenney, C.M. (2016). Dissociation of sarin on a cement analogue surface: Effects of humidity and confined geometry. Journal of Physical Chemistry. C, 120(49). 10.1021/acs.jpcc.6b10046

Nenoff, T.M., Gallis, D.F.S., Rodriguez, M.A., Greathouse, J.A., Parkes, M.V., Chapman, K.W., & Chapman, K.W. (2016). Light Gas Separations and Storage with MOFs via DFT Modeling Synthesis and Pressurized Induced Structural Changes [Conference Poster]. https://www.osti.gov/biblio/1420152

Greathouse, J.A., Criscenti, L., Cygan, R.T., Ilgen, A.G., Leung, K., & Leung, K. (2016). Geochemistry of Interfaces: From Surfaces to Interlayers to Clusters [Conference Poster]. https://www.osti.gov/biblio/1375579

Greathouse, J.A. (2016). Structural Thermodynamic and Transport Properties at Clay Interfaces from Molecular Simulation [Conference Poster]. https://www.osti.gov/biblio/1375610

Greathouse, J.A. (2016). Molecular Geochemistry: Atomistic Simulations of Mineral Interfaces [Presentation]. https://www.osti.gov/biblio/1378841

Caras, K., Greathouse, J.A., & Greathouse, J.A. (2016). Development of Pre-processing [Presentation]. https://www.osti.gov/biblio/1372008

Nenoff, T.M., Parkes, M.V., Gallis, D.F.S., Hart, D., Greathouse, J.A., & Greathouse, J.A. (2016). DFT Modeling of Metal-Organic Frameworks for Oxygen-Nitrogen Separation [Conference Poster]. https://www.osti.gov/biblio/1368489

Greathouse, J.A., Cygan, R.T., Fredrich, J.T., Jerauld, G.R., & Jerauld, G.R. (2016). Comparison of Electrical Conductivity in Montmorillonite Interlayers and Corresponding Bulk Fluids Through Molecular Dynamics Simulation [Conference Poster]. https://www.osti.gov/biblio/1364712

Nenoff, T.M., Gallis, D.F.S., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Chapman, K.W., & Chapman, K.W. (2016). Selective O₂ sorption at ambient temperatures via node distortions in Sc-MIL-100. Chemistry of Materials, 28(10). 10.1021/acs.chemmater.6b00249

Parkes, M.V., Greathouse, J.A., Hart, D., Gallis, D.F.S., Nenoff, T.M., & Nenoff, T.M. (2016). Ab initio molecular dynamics determination of competitive O₂ vs. N₂ adsorption at open metal sites of M₂ (dobdc). Physical Chemistry Chemical Physics. PCCP, 18(16). 10.1039/c6cp00768f

Nenoff, T.M., Gallis, D.F.S., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Chapman, K., & Chapman, K. (2016). Light Gas Separations with MOFs via [Conference Poster]. https://www.osti.gov/biblio/1420928