Jeffery Greathouse

Geosciences Engineering R&D

Author profile picture

Geosciences Engineering R&D

jagreat@sandia.gov

Google Scholar

ORCID

Biography

Jeffery Greathouse works in the nuclear waste disposal R&D program, specializing in clay mineral properties for engineered barrier systems and host rocks. From 2004-2021 he was a staff member in the in the Geochemistry Department at Sandia. His research involves molecular modeling of geochemical (mineral-fluid) interfaces and nanoporous materials with expertise in quantum, classical, and machine learning methods. He has had leadership roles on projects funded by several Department of Energy programs, Department of Defense, and industry. In 2021-2022 he served as President of the Clay Minerals Society.

Publications

  • Greathouse, J.A., Weck, P.F., Bell, N.S., Kruichak, J.N., Matteo, E.N., & Matteo, E.N. (2024). Structural and Spectroscopic Properties of Butanediol-Modified Boehmite Materials. Journal of Physical Chemistry C, 128(8), pp. 3533-3542. https://doi.org/10.1021/acs.jpcc.3c07838 Publication ID: 124128
  • Jove-Colon, C.F., Ho, T.A., Lopez, C.M., Rutqvist, J., Guglielmi, Y., Hu, M., Sasaki, T., Yoon, S., Steefel, C.I., Tournassat, C., Mital, U., Luu, K., Sauer, K.B., Caporuscio, F.A., Rock, M.J., Zandanel, A.E., Zavarin, M., Wolery, T.J., Chang, E., … Greathouse, J.A. (2023). Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock – Process Model Development and Experimental Studies. https://doi.org/10.2172/2369623 Publication ID: 124728
  • Senanayake, H.S., Wimalasiri, P.N., Godahewa, S.M., Thompson, W.H., Greathouse, J.A., & Greathouse, J.A. (2023). An Ab Initio-Derived Force Field for Amorphous Silica Interfaces for Use in Molecular Dynamics Simulations. Journal of Physical Chemistry. C, 127(33), pp. 16567-16578. https://doi.org/10.1021/acs.jpcc.3c02270 Publication ID: 124172
  • Matteo, E.N., Price, L.L., Pulido, R.J.M., Weck, P.F., Taconi, A., Mariner, P.E., Hadgu, T., Park, H.D., Greathouse, J.A., Sassani, D., Alsaed, H., & Alsaed, H. (2023). Advanced reactors spent fuel and waste streams disposition strategies. https://doi.org/10.2172/2335901 Publication ID: 124420
  • Harvey, J.A., Leverant, C.J., Greathouse, J.A., Alam, T.M., & Alam, T.M. (2023). Machine Learning Predictions of Simulated Self-Diffusion Coefficients for Bulk and Confined Pure Liquids. Journal of Chemical Theory and Computation, 19(11), pp. 3054-3062. https://doi.org/10.1021/acs.jctc.2c01040 Publication ID: 123212
  • Kruichak, J.N., Bell, N.S., Matteo, E.N., Greathouse, J.A., Weck, P.F., Wang, Y., & Wang, Y. (2023). Synthesis and Evaluation of Novel Materials for Anionic Sorption [Conference Presenation]. https://doi.org/10.2172/2431158 Publication ID: 128012
  • al-Masri, R., Sanchez, C., Greathouse, J.A., Matteo, E.N., Dewers, T., Deng, Y., Sanchez, M., & Sanchez, M. (2023). Swelling pressure of a compacted Mg/Ca-bentonite with different pore fluid [Conference Poster]. https://doi.org/10.2172/2431181 Publication ID: 128100
  • Greathouse, J.A., Weck, P.F., Bell, N.S., Kruichak, J.N., Matteo, E.N., & Matteo, E.N. (2023). Structural Properties of Organically Modified Boehmite Nanomaterials from Molecular Simulation [Conference Presenation]. https://doi.org/10.2172/2431198 Publication ID: 128164
  • Paul, M.J., Xu, G., Powell, M., Hearne, G., Greathouse, J.A., & Greathouse, J.A. (2023). Noble Gas Adsorption onto Zeolitic Materials in Atmospheric Conditions [Conference Poster]. https://doi.org/10.2172/2431583 Publication ID: 129436
  • Greathouse, J.A., Paul, M.J., Xu, G., Powell, M.D., & Powell, M.D. (2023). Molecular Dynamics Simulation of Pore-Size Effects on Gas Adsorption Kinetics in Zeolites. Clays and Clay Minerals, 71(1), pp. 54-73. https://doi.org/10.1007/s42860-023-00231-x Publication ID: 123420
  • Leung, K., Greathouse, J.A., & Greathouse, J.A. (2022). Ab initio molecular dynamics free energy study of enhanced copper (II) dimerization on mineral surfaces. Communications Chemistry, 5(1). https://doi.org/10.1038/s42004-022-00688-2 Publication ID: 80890
  • Paul, M.J., Fukuyama, D.E., Leone, R.C., Nole, M.A., Greathouse, J.A., & Greathouse, J.A. (2022). Tracer Gas Model Development and Verification in PFLOTRAN. https://doi.org/10.2172/1889337 Publication ID: 80252
  • Senanayake, H., Greathouse, J.A., Thompson, W.H., & Thompson, W.H. (2022). Probing electrolyte?silica interactions through simulations of the infrared spectroscopy of nanoscale pores [Conference Poster]. https://doi.org/10.2172/2004255 Publication ID: 116244
  • Greathouse, J.A., Weck, P.F., Matteo, E.N., & Matteo, E.N. (2022). Structural Properties of Organically Modified Aluminum Oxyhydroxide Nanomaterials from Molecular Simulation [Conference Proceeding]. https://www.osti.gov/biblio/2004287 Publication ID: 116364
  • Senanayake, H.S., Greathouse, J.A., Thompson, W.H., & Thompson, W.H. (2022). Probing electrolyte-silica interactions through simulations of the infrared spectroscopy of nanoscale pores. Journal of Chemical Physics, 157(3). https://doi.org/10.1063/5.0100583 Publication ID: 80940
  • Kalinichev, A.G., Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2022). Molecular Modeling of Smectites and Interaction of Various Molecules with their Surfaces [Conference Presenation]. https://doi.org/10.2172/2004090 Publication ID: 115612
  • Greathouse, J.A., Paul, M.J., Xu, G., Zeitler, T., & Zeitler, T. (2022). Pore size effects on noble gas uptake in naturally occurring zeolites [Conference Presenation]. https://doi.org/10.2172/2003808 Publication ID: 114524
  • Long, D.M., Greathouse, J.A., Xu, G., Jungjohann, K.L., & Jungjohann, K.L. (2022). Molecular Dynamics Simulation and Cryo-Electron Microscopy Investigation of AOT Surfactant Structure at the Hydrated Mica Surface. Minerals, 12(4). https://doi.org/10.3390/min12040479 Publication ID: 80701
  • Sears, J.M., Boyle, T., Kemp, R., Greathouse, J.A., Hess, R., la Treadwell, R., Hernandez-Sanchez, B.A., & Hernandez-Sanchez, B.A. (2022). Molecular Underground Chemical Tracers for Monitoring Underground Fluid Flows and Chemistry Science Investigation: Sandia National Laboratories [Conference Poster]. https://www.osti.gov/biblio/2002502 Publication ID: 110924
  • Senanayake, H., Greathouse, J.A., Ilgen, A.G., Thompson, W., & Thompson, W. (2022). Simulations of vibrational and solvation properties of nano-confined electrolyte solutions [Conference Presenation]. https://doi.org/10.2172/2002074 Publication ID: 109272
  • Greathouse, J.A., Weck, P.F., Matteo, E.N., & Matteo, E.N. (2022). Structural Properties of Organically Modified Aluminum Oxyhydroxide Nanomaterials from Molecular Simulation [Conference Presenation]. Proceedings of the International High-Level Radioactive Waste Management Conference, IHLRWM 2022, Embedded with the 2022 ANS Winter Meeting. https://doi.org/10.2172/2006029 Publication ID: 120848
  • Allers, J.P., Priest, C.W., Greathouse, J.A., Alam, T.M., & Alam, T.M. (2021). Using Computationally-Determined Properties for Machine Learning Prediction of Self-Diffusion Coefficients in Pure Liquids. Journal of Physical Chemistry B, 125(47), pp. 12990-13002. https://doi.org/10.1021/acs.jpcb.1c07092 Publication ID: 76921
  • Zeitler, T., Greathouse, J.A., & Greathouse, J.A. (2021). Subsurface Gas Transport Benchmark for PFLOTRAN Code [Conference Poster]. https://doi.org/10.2172/1908758 Publication ID: 77038
  • Paul, M.J., Nole, M.A., Leone, R.C., Fukuyama, D.E., Greathouse, J.A., & Greathouse, J.A. (2021). Modeling Tracer Gas Adsorption and Transportin the Vadose Zone with PFLOTRAN [Conference Poster]. https://doi.org/10.2172/1902842 Publication ID: 77041
  • Leverant, C.J., Harvey, J.A., Greathouse, J.A., Alam, T.M., & Alam, T.M. (2021). Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores. Journal of Physical Chemistry C, 125(46), pp. 25898-25906. https://doi.org/10.1021/acs.jpcc.1c08297 Publication ID: 76837
  • Kinnan, M., Burton, P.D., Greathouse, J.A., Priest, C., Leverant, C.J., Fisher, T., Rempe, S.B., Alam, T.M., McGarvey, D.J., Creasy, B., & Creasy, B. (2021). CB10412: Bulk CWA Destruction. https://doi.org/10.2172/1835015 Publication ID: 77098
  • Cygan, R.T., Greathouse, J.A., Kalinichev, A.G., & Kalinichev, A.G. (2021). Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces. Journal of Physical Chemistry C, 125(32), pp. 17573-17589. https://doi.org/10.1021/acs.jpcc.1c04600 Publication ID: 79328
  • Greathouse, J.A. (2021). Diffusion Properties of Aqueous Fluids in Mineral Nanopores [Conference Presenation]. https://doi.org/10.2172/1882463 Publication ID: 75259
  • Greathouse, J.A., Duncan, T.J., Ilgen, A.G., Harvey, J.A., Criscenti, L., Knight, A.W., & Knight, A.W. (2021). Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica. Environmental Science: Nano, 8(7), pp. 1992-2005. https://doi.org/10.1039/d1en00066g Publication ID: 78696
  • Poe, D., Greathouse, J.A., Alam, T.M., & Alam, T.M. (2021). Developing a Dataset of Confined Ionic Liquid Properties for Machine Learning Applications [Conference Presenation]. https://doi.org/10.2172/1888669 Publication ID: 79327
  • Leverant, C.J., Alam, T.M., Harvey, J.A., Greathouse, J.A., & Greathouse, J.A. (2021). Machine Learning Prediction of Lennard-Jones Fluid Self-Diffusion in Pores [Presentation]. https://doi.org/10.1021/acs.jpcc.1c08297 Publication ID: 79514
  • Greathouse, J.A., Long, D.M., Xu, G., Jungjohann, K.L., & Jungjohann, K.L. (2021). Molecular Dynamics Simulation of Surfactant Partitioning at Aqueous Mica Interfaces [Conference Presenation]. https://doi.org/10.2172/1861980 Publication ID: 77922
  • Senanayake, H.S., Greathouse, J.A., Ilgen, A.G., Thompson, W.H., & Thompson, W.H. (2021). Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores [Conference Presenation]. https://doi.org/10.2172/1877812 Publication ID: 78043
  • Senanayake, H.S., Greathouse, J.A., Ilgen, A.G., Thompson, W.H., & Thompson, W.H. (2021). Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores. Journal of Chemical Physics, 154(10). https://doi.org/10.1063/5.0040739 Publication ID: 77445
  • Greathouse, J.A. (2021). Prediction of MD Simulated Self-Diffusion Coefficients in a Diverse Set of Pure Liquids [Conference Presenation]. https://doi.org/10.2172/1856479 Publication ID: 77730
  • Greathouse, J.A. (2021). Predicting Gas Transport in the Subsurface [Presentation]. https://www.osti.gov/biblio/1841819 Publication ID: 75100
  • Criscenti, L., Greathouse, J.A., Ho, T.A., & Ho, T.A. (2020). Simulations of Gibbsite Nanoparticles and Aggregates [Conference Presenation]. https://doi.org/10.2172/1826981 Publication ID: 71322
  • Long, D.M., Watt, J., McClary, S.A., Hahn, N.T., Zavadil, K.R., Jungjohann, K.L., Xu, G., Yoon, H., Greathouse, J.A., & Greathouse, J.A. (2020). Cryo-FIB and cryo-TEM at CINT: Imaging solid/liquid interfaces battery interphases and beam sensitive materials [Conference Poster]. https://www.osti.gov/biblio/1822628 Publication ID: 70970
  • Greathouse, J.A., Long, D.M., Xu, G., Yoon, H., Jungjohann, K.L., & Jungjohann, K.L. (2020). Molecular-Scale Studies of Surfactant Partitioning on Muscovite Surfaces [Conference Presenation]. https://doi.org/10.2172/1824261 Publication ID: 71078
  • Greathouse, J.A., Long, D.M., Xu, G., Yoon, H., Kim, I., Jungjohann, K.L., & Jungjohann, K.L. (2020). Partitioning of Complex Fluids at Mineral Surfaces. https://doi.org/10.2172/1670529 Publication ID: 100060
  • Sinclair, J.M., Greathouse, J.A., & Greathouse, J.A. (2020). Use of Computational Methods to Aid in Transport Modeling [Presentation]. https://www.osti.gov/biblio/1812990 Publication ID: 74447
  • Leverant, C.J., Harvey, J.A., Allers, J.P., Greathouse, J.A., Alam, T.M., & Alam, T.M. (2020). Machine Learning Based Upscaling of Finite-Box Size Molecular Dynamics Diffusion Simulations [Presentation]. https://www.osti.gov/biblio/1814581 Publication ID: 74603
  • Gonzalez, R.I., Rojas-Nunez, J., Valencia, F.J., Munoz, F., Baltazar, S.E., Allende, S., Rogan, J., Valdivia, J.A., Kiwi, M., Bocalbos, R.R., Greathouse, J.A., & Greathouse, J.A. (2020). Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics. Applied Clay Science, 191(C). https://doi.org/10.1016/j.clay.2020.105582 Publication ID: 73169
  • Zeitler, T., Kuhlman, K.L., Greathouse, J.A., & Greathouse, J.A. (2020). Parameter Sensitivity in Subsurface Gas Transport Calculations [Conference Poster]. https://www.osti.gov/biblio/1787447 Publication ID: 73635
  • Xu, G., Greathouse, J.A., & Greathouse, J.A. (2020). Effects of Mineral Adsorption on Subsurface Gas Transport [Conference Poster]. https://doi.org/10.46427/gold2020.2938 Publication ID: 73636
  • Long, D.M., Xu, G., Yoon, H., Greathouse, J.A., Jungjohann, K.L., Bachman, W.B., & Bachman, W.B. (2020). Chemistry and Structure of AOT Surfactants on Mica Investigated with Cryogenic Electron Microscopy and Molecular Dynamics [Conference Poster]. https://doi.org/10.46427/gold2020.1632 Publication ID: 73648
  • Greathouse, J.A. (2020). Molecular Simulations of Complex Fluid Interactions with Clay Mineral Surfaces [Presentation]. https://www.osti.gov/biblio/1807397 Publication ID: 73748
  • Greathouse, J.A., Weck, P.F., Gordon, M., Kim, E., Bryan, C.R., & Bryan, C.R. (2020). Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface. Journal of Physics Condensed Matter, 32(8). https://doi.org/10.1088/1361-648X/ab5377 Publication ID: 66305
  • Greathouse, J.A. (2020). Predicting Gas Transport in the Subsurface [Presentation]. https://www.osti.gov/biblio/1762586 Publication ID: 70826
  • Priest, C.W., Kinnan, M., McGarvey, D., Alam, T.M., Burton, P.D., Creasy, B., Greathouse, J.A., Rempe, S.B., & Rempe, S.B. (2019). Tactical Disablement of Neat Chemical Weapons [Conference Poster]. https://www.osti.gov/biblio/1643287 Publication ID: 66319
  • Harvey, J.A., McEntee, M., Garibay, S., Durke, E., Decoste, J., Greathouse, J.A., Sava Gallis, D.F., & Sava Gallis, D.F. (2019). Sarin on Defective Metal-Organic Framework UiO-66: An Infrared Spectroscopy Study Combined with Density Functional Theory [Conference Poster]. https://www.osti.gov/biblio/1643631 Publication ID: 66456
  • Ho, T.A., Wang, Y., Greathouse, J.A., Xu, G., Criscenti, L., & Criscenti, L. (2019). Molecular Insight into the Swelling of Geological Materials [Conference Poster]. https://www.osti.gov/biblio/1643574 Publication ID: 66549
  • Agrawal, M., Sholl, D., Sava Gallis, D.F., Greathouse, J.A., & Greathouse, J.A. (2019). Using Computer Simulations to Select Simulants for Capture of Chemical Warfare Agents in Nanoporous Materials [Presentation]. https://www.osti.gov/biblio/1646108 Publication ID: 65845
  • Harvey, J.A., McEntee, M.L., Garibay, S.J., Durke, E.M., Decoste, J.B., Greathouse, J.A., Sava Gallis, D.F., & Sava Gallis, D.F. (2019). Spectroscopically Resolved Binding Sites for the Adsorption of Sarin Gas in a Metal-Organic Framework: Insights beyond Lewis Acidity. Journal of Physical Chemistry Letters, 10(17), pp. 5142-5147. https://doi.org/10.1021/acs.jpclett.9b01867 Publication ID: 70651
  • Bryan, C.R., Gordon, M., Greathouse, J.A., Weck, P.F., Kim, E., & Kim, E. (2019). Novel Zoned Waste-forms for High-Priority Radionuclide Waste Streams. https://doi.org/10.2172/1569156 Publication ID: 65185
  • Ho, T.A., Criscenti, L., Greathouse, J.A., & Greathouse, J.A. (2019). Revealing Transition States during the Hydration of Clay Minerals. Journal of Physical Chemistry Letters, 10(13), pp. 3704-3709. https://doi.org/10.1021/acs.jpclett.9b01565 Publication ID: 69321
  • Duncan, T., Greathouse, J.A., & Greathouse, J.A. (2019). Modeling Fe(II) Adsorption in Silica Nanopores [Presentation]. https://www.osti.gov/biblio/1807085 Publication ID: 69640
  • Weck, P.F., Kim, E., Gordon, M., Greathouse, J.A., Meserole, S., Bryan, C.R., & Bryan, C.R. (2019). Elucidating Structure-Spectral Property Relationships of Negative Thermal Expansion Zr2(WO4)(PO4)2: A First-Principles Study with Experimental Validation. Journal of Physical Chemistry C, 123(35), pp. 21607-21616. https://doi.org/10.1021/acs.jpcc.9b06069 Publication ID: 69478
  • Allendorf, M.D., Doty, F.P., Benin, A.I., Stavila, V., Wang, T.C., Greathouse, J.A., Nilsson, M., & Nilsson, M. (2019). Exploiting the Tailorable Nanoporosity of Metal-Organic Frameworks for In-Situ Identification of Radioisotopes [Conference Poster]. https://www.osti.gov/biblio/1640848 Publication ID: 69262
  • Greathouse, J.A., Ho, T.A., Criscenti, L., & Criscenti, L. (2019). Mechanism of montmorillonite interlayer hydration from potential of mean force molecular dynamics simulations [Conference Poster]. https://www.osti.gov/biblio/1640160 Publication ID: 68770
  • Criscenti, L., Ho, T.A., Greathouse, J.A., Wang, Y., & Wang, Y. (2019). Enhanced Ion Adsorption on Gibbsite Nanoparticles and the Formation of Gibbsite Nano-Aggregates from Simulated Compaction and Dewatering [Conference Poster]. https://www.osti.gov/biblio/1639663 Publication ID: 67898
  • Gordon, M., Bryan, C.R., Greathouse, J.A., Weck, P.F., Kim, E., Payne, C., & Payne, C. (2019). Synthesis and processing of meta-stable negative thermal expansion materials ZrW2O8 and Zr2WP2O12 as a wasteform [Conference Poster]. https://www.osti.gov/biblio/1639760 Publication ID: 68060
  • Bryan, C.R., Gordon, M., Weck, P.F., Greathouse, J.A., Kim, E., Payne, C., & Payne, C. (2019). POTENTIAL USE OF NOVEL Zr-P-W WASTE-FORMS FOR RADIONUCLIDE WASTE STREAMS [Conference Poster]. https://www.osti.gov/biblio/1639717 Publication ID: 68138
  • Greathouse, J.A., Criscenti, L., Ilgen, A.G., Leung, K., Knight, A.W., Ho, T.A., Harvey, J.A., & Harvey, J.A. (2019). Interfacial Geochemistry of Nanopores: Molecular Behavior in Subsurface Environments [Conference Poster]. https://www.osti.gov/biblio/1639727 Publication ID: 68178
  • Knight, A.W., Illani-Kashkouli, P., Harvey, J.A., Greathouse, J.A., Ho, T.A., Kabengi, N., Ilgen, A.G., & Ilgen, A.G. (2019). Interfacial Reactions Driven by Nano-scale Confinement [Conference Poster]. https://www.osti.gov/biblio/1639605 Publication ID: 67829
  • Greathouse, J.A., Weck, P.F., Gordon, M., Kim, E., Bryan, C.R., & Bryan, C.R. (2019). STRUCTURAL PROPERTIES OF CRYSTALLINE AND AMORPHOUS ZIRCONIUM TUNGSTATE FROM CLASSICAL MOLECULAR DYNAMICS SIMULATIONS [Conference Poster]. https://www.osti.gov/biblio/1583008 Publication ID: 64177
  • Hanz, E.K., Gordon, M., Weck, P.F., Greathouse, J.A., P, M.S., Cannady, M.R., Payne, C., Bryan, C.R., & Bryan, C.R. (2019). Combined computational and experimental study of zirconium tungstate [Conference Poster]. https://www.osti.gov/biblio/1592275 Publication ID: 64297
  • Bryan, C.R., Gordon, M., Weck, P.F., Greathouse, J.A., Kim, E., Payne, C., & Payne, C. (2019). Potential use of novel Zr-P-W wasteforms for radionuclide waste streams [Conference Poster]. International High-Level Radioactive Waste Management 2019, IHLRWM 2019. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85067108975&origin=inward Publication ID: 64437
  • Harvey, J.A., Johnston, C.T., Criscenti, L., Greathouse, J.A., & Greathouse, J.A. (2019). Distinguishing between bulk and edge hydroxyl vibrational properties of 2 : 1 phyllosilicates via deuteration. Chemical Communications, 55(24), pp. 3453-3456. https://doi.org/10.1039/C9CC00164F Publication ID: 66111
  • Greathouse, J.A., Weck, P.F., Gordon, M., Kim, E., Bryan, C.R., & Bryan, C.R. (2019). Structural properties of crystalline and amorphous zirconium tungstate from classical molecular dynamics simulations [Conference Poster]. International High-Level Radioactive Waste Management 2019, IHLRWM 2019. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85067129982&origin=inward Publication ID: 67768
  • Kim, E., Gordon, M., Weck, P.F., Greathouse, J.A., Meserole, S.P., Rodriguez, M.A., Payne, C., Bryan, C.R., & Bryan, C.R. (2019). Combined computational and experimental study of zirconium tungstate [Conference Poster]. International High-Level Radioactive Waste Management 2019, IHLRWM 2019. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85067104330&origin=inward Publication ID: 68057
  • Greathouse, J.A., Sava Gallis, D.F., & Sava Gallis, D.F. (2018). Defect and Linker Effects on the Binding of Organophosphorous Compounds in UiO-66 and Rare-Earth MOFs. Journal of Physical Chemistry C, 122(47), pp. 26889-26896. https://doi.org/10.1021/acs.jpcc.8b06198 Publication ID: 60174
  • Weck, P.F., Kim, E., Gordon, M., Greathouse, J.A., Dingreville, R., Bryan, C.R., & Bryan, C.R. (2018). First-Principles Structural, Mechanical, and Thermodynamic Calculations of the Negative Thermal Expansion Compound Zr2(WO4)(PO4)2. ACS Omega, 3(11), pp. 15780-15788. https://doi.org/10.1021/acsomega.8b02456 Publication ID: 103900
  • Agrawal, M., Sava Gallis, D.F., Greathouse, J.A., Sholl, D.S., & Sholl, D.S. (2018). How Useful Are Common Simulants of Chemical Warfare Agents at Predicting Adsorption Behavior?. Journal of Physical Chemistry C, 122(45), pp. 26061-26069. https://doi.org/10.1021/acs.jpcc.8b08856 Publication ID: 60053
  • Agrawal, M., Sava Gallis, D.F., Greathouse, J.A., Sholl, D.S., & Sholl, D.S. (2018). Using Computer Simulations to Select Simulants for Capture of Chemical Warfare Agents in Nanoporous Materials by Adsorption [Conference Poster]. https://www.osti.gov/biblio/1594327 Publication ID: 59387
  • Harvey, J.A., Johnston, C.T., Greathouse, J.A., & Greathouse, J.A. (2018). Infrared Spectroscopy and Ion Adsorption at Clay and Silica Surfaces [Presentation]. https://www.osti.gov/biblio/1593644 Publication ID: 59504
  • Gordon, M., Bryan, C.R., Weck, P.F., Greathouse, J.A., Payne, C., Kim, E., & Kim, E. (2018). Synthesis and processing of meta-stable negative thermal expansion materials Zr2WP2O12 and ZrW2O8 as a wasteform [Conference Poster]. https://www.osti.gov/biblio/1593069 Publication ID: 59638
  • 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 Surfaces. Journal of Physical Chemistry Letters, 9(18), pp. 5379-5385. https://doi.org/10.1021/acs.jpclett.8b02173 Publication ID: 58839
  • Gordon, M., Bryan, C.R., Weck, P.F., Greathouse, J.A., Payne, C., & Payne, C. (2018). Seeded synthesis of meta-stable negative thermal expansion materials: ZrW2O8 and Zr2WP2O12 [Conference Poster]. https://www.osti.gov/biblio/1592244 Publication ID: 58975
  • Greathouse, J.A. (2018). Interfacial Geochemistry of Nanopores: Molecular Behavior in Subsurface Environments [Presentation]. https://www.osti.gov/biblio/1569324 Publication ID: 59271
  • Weck, P.F., Gordon, M., Greathouse, J.A., Bryan, C.R., Meserole, S., Rodriguez, M.A., Payne, C., Kim, E., & Kim, E. (2018). Infrared and Raman spectroscopy of α-ZrW2O8: A comprehensive density functional perturbation theory and experimental study. Journal of Raman Spectroscopy, 49(8), pp. 1373-1384. https://doi.org/10.1002/jrs.5396 Publication ID: 58600
  • Agrawal, M., Harvey, J.A., Greathouse, J.A., Sava Gallis, D.F., Sholl, D., & Sholl, D. (2018). Using Computer Simulations to Select Simulants for Capture of Chemical Warfare Agents in Nanoporous Materials by Adsorption [Presentation]. https://www.osti.gov/biblio/1581698 Publication ID: 63655
  • Ho, T.A., Criscenti, L., Greathouse, J.A., Wang, Y., & Wang, Y. (2018). Molecular dynamics simulation of interaction of aqueous solution with minerals nanoparticle and nanoparticle aggregate [Conference Poster]. https://www.osti.gov/biblio/1581713 Publication ID: 63672
  • Ilgen, A.G., Criscenti, L., Greathouse, J.A., Leung, K., Knight, A.W., Ho, T.A., Harvey, J.A., Tigges, A., Loera, L., & Loera, L. (2018). Interfacial Geochemistry of Nanopores: Molecular Behavior in Subsurface Environments [Conference Poster]. https://www.osti.gov/biblio/1581943 Publication ID: 63705
  • Harvey, J.A., Decoste, J., Greathouse, J.A., Sava Gallis, D.F., & Sava Gallis, D.F. (2018). Insights into the binding and degradation of organophosphates on MOFs from a complementary experimental-modeling study [Conference Poster]. https://www.osti.gov/biblio/1806783 Publication ID: 63766
  • Harvey, J.A., Johnston, C., Greathouse, J.A., & Greathouse, J.A. (2018). Adventures in Vibrational Spectroscopy at Clay Edges: Can Experiments and Molecular Modeling Agree? [Conference Poster]. https://www.osti.gov/biblio/1806784 Publication ID: 63820
  • Criscenti, L., Greathouse, J.A., Ilgen, A.G., Leung, K., Harvey, J.A., Ho, T.A., Knight, A.W., & Knight, A.W. (2018). Interfacial Chemistry Under Nanoconfinement [Conference Poster]. https://www.osti.gov/biblio/1582269 Publication ID: 63836
  • Harvey, J.A., McEntee, M., Garibay, S., Durke, E., Decoste, J., Greathouse, J.A., Sava Gallis, D.F., & Sava Gallis, D.F. (2018). Binding of Organophosphorous Compounds in Metal-Organic Frameworks as Explored by Density Functional Theory and Infrared Spectroscopy [Conference Poster]. https://www.osti.gov/biblio/1582285 Publication ID: 63873
  • 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 Publication ID: 63086
  • Harvey, J.A., McEntee, M., Garibay, S., Durke, E., Decoste, J., Greathouse, J.A., Sava Gallis, D.F., & Sava Gallis, D.F. (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 Publication ID: 63420
  • 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 Publication ID: 63503
  • 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]. https://doi.org/10.1021/acs.jpclett.8b02173 Publication ID: 63524
  • 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 Publication ID: 63528
  • 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 Publication ID: 62464
  • 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 Publication ID: 62501
  • 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 Publication ID: 99236
  • 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. https://doi.org/10.1021/acs.energyfuels.8b00435 Publication ID: 61495
  • Greathouse, J.A. (2018). Molecular Dynamics in Nanoporous Materials using Density Functional Theory [Presentation]. https://www.osti.gov/biblio/1506567 Publication ID: 61442
  • 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 α – ZrW2O8 : A density functional perturbation theory study. Chemical Physics Letters, 698, pp. 195-199. https://doi.org/10.1016/j.cplett.2018.03.025 Publication ID: 97860
  • Sava Gallis, D.F., 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 Publication ID: 61198
  • 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 Publication ID: 61252
  • Reichardt, T.A., Greathouse, J.A., Ray, J., Craven, J.M., Eaton, S.W., Brady, P.V., Kulp, T.J., & Kulp, T.J. (2018). Developing the Color Key for “Hyperspectral Google Earth” [Presentation]. https://www.osti.gov/biblio/1806474 Publication ID: 58741
  • 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). https://doi.org/10.1038/s41598-017-15639-4 Publication ID: 54023
  • 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 Publication ID: 54558
  • Sava Gallis, D.F., 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 Publication ID: 54008
  • Nenoff, T.M., Small, L.J., Sava Gallis, D.F., 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 Publication ID: 54142
  • 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 Publication ID: 54298
  • 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 Publication ID: 54345
  • 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. https://doi.org/10.1021/acs.jpcc.7b06454 Publication ID: 53243
  • 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. https://doi.org/10.1021/acs.jpcc.7b06688 Publication ID: 53375
  • Greathouse, J.A. (2017). Molecular Simulations of Mineral-Fluid Interfaces with Geochemical and Petroleum Applications [Presentation]. https://www.osti.gov/biblio/1478148 Publication ID: 53548
  • Greathouse, J.A., Harvey, J.A., Sava Gallis, D.F., & Sava Gallis, D.F. (2017). Molecular Modeling Insights into the Adsorption and Degradation of Chemical Warfare Agents by Metal Organic Frameworks [Conference Poster]. https://www.osti.gov/biblio/1480392 Publication ID: 53835
  • 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), pp. 1-12. https://doi.org/10.1002/jrs.5396 Publication ID: 97988
  • 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. https://doi.org/10.2172/1603849 Publication ID: 105496
  • 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 Publication ID: 57780
  • 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 Publication ID: 57924
  • 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 Publication ID: 58040
  • Harvey, J.A., Greathouse, J.A., Sava Gallis, D.F., & Sava Gallis, D.F. (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 Publication ID: 58107
  • Sava Gallis, D.F., 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 Publication ID: 58117
  • Greathouse, J.A. (2017). Molecular Simulations of Mineral-Fluid Interfaces [Presentation]. https://www.osti.gov/biblio/1468000 Publication ID: 58177
  • 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 Publication ID: 58179
  • 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 Publication ID: 56880
  • 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 Publication ID: 57669
  • Greathouse, J.A. (2017). Breakout Session: Interfaces (solid/liquid) [Conference Poster]. https://www.osti.gov/biblio/1463443 Publication ID: 57771
  • 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 Publication ID: 56397
  • Nenoff, T.M., Sava Gallis, D.F., 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 Publication ID: 55519
  • 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). https://doi.org/10.1021/acs.jpcc.6b10046 Publication ID: 52914
  • Nenoff, T.M., Sava Gallis, D.F., 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 Publication ID: 47444
  • 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 Publication ID: 51630
  • Greathouse, J.A. (2016). Structural Thermodynamic and Transport Properties at Clay Interfaces from Molecular Simulation [Conference Poster]. https://www.osti.gov/biblio/1375610 Publication ID: 51673
  • Greathouse, J.A. (2016). Molecular Geochemistry: Atomistic Simulations of Mineral Interfaces [Presentation]. https://www.osti.gov/biblio/1378841 Publication ID: 51915
  • Caras, K., Greathouse, J.A., & Greathouse, J.A. (2016). Development of Pre-processing [Presentation]. https://www.osti.gov/biblio/1372008 Publication ID: 51029
  • Nenoff, T.M., Parkes, M.V., Sava Gallis, D.F., 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 Publication ID: 50625
  • Nenoff, T.M., Sava Gallis, D.F., 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), pp. 3327-3336. https://doi.org/10.1021/acs.chemmater.6b00249 Publication ID: 46658
  • Greathouse, J.A., Greathouse, J.A., Cygan, R., Cygan, R., Fredrich, J., Fredrich, J., Jerauld, G., Jerauld, G., & Jerauld, G. (2016). Comparison of Electrical Conductivity in Montmorillonite Interlayers and Corresponding Bulk Fluids Through Molecular Dynamics Simulation [Conference Poster]. https://www.osti.gov/biblio/1364712 Publication ID: 50114
  • Parkes, M.V., Greathouse, J.A., Hart, D., Sava Gallis, D.F., 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), pp. 1-11. https://doi.org/10.1039/c6cp00768f Publication ID: 52319
  • Nenoff, T.M., Sava Gallis, D.F., 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 Publication ID: 48952
  • Kemp, R., Greathouse, J.A., Boyle, T., & Boyle, T. (2016). Detection of Soluble Ligand-Tuned Molecular Tags for Subterranean Fluid Flow Monitoring Using Resonance Raman Spectroscopy [Presentation]. https://www.osti.gov/biblio/1366672 Publication ID: 49092
  • Greathouse, J.A., Cygan, R.T., Fredrich, J.T., Jerauld, G.R., & Jerauld, G.R. (2016). Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers. Journal of Physical Chemistry C, 120(3), pp. 1640-1649. https://doi.org/10.1021/acs.jpcc.5b10851 Publication ID: 47754
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., & Rodriguez, M.A. (2015). Light Gas Separations with MOFs via [Conference Poster]. https://www.osti.gov/biblio/1336319 Publication ID: 41966
  • Greathouse, J.A. (2015). Molecular Geochemistry: Atomistic Simulations of Mineral Interfaces [Presentation]. https://www.osti.gov/biblio/1334583 Publication ID: 46050
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Chapman, K.W., & Chapman, K.W. (2015). Light Gas Separations and Storage with MOFs via DFT Modeling Synthesis and Pressurized Induced Structural Changes [Conference Poster]. https://www.osti.gov/biblio/1331898 Publication ID: 46193
  • Teich-McGoldrick, S., Greathouse, J.A., Jove-Colon, C.F., Cygan, R.T., & Cygan, R.T. (2015). Swelling Properties of Montmorillonite and Beidellite Clay Minerals from Molecular Simulation: Comparison of Temperature, Interlayer Cation, and Charge Location Effects. Journal of Physical Chemistry C, 119(36), pp. 20880-20891. https://doi.org/10.1021/acs.jpcc.5b03253 Publication ID: 97136
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Paap, S.M., Williams, T.C., Shaddix, C.R., & Shaddix, C.R. (2015). Novel metal-organic frameworks for efficient stationary sources via oxyfuel combustion. https://doi.org/10.2172/1214247 Publication ID: 45360
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Paap, S.M., Shaddix, C.R., Williams, T.C., & Williams, T.C. (2015). Efficient Light Gas Separations with MOFs via Predictive Modeling and Tuned Synthesis [Conference Poster]. https://www.osti.gov/biblio/1298878 Publication ID: 45049
  • Boyle, T., Kemp, R., Greathouse, J.A., Altman, S.J., & Altman, S.J. (2015). Detection of Soluble Ligand-Tuned Molecular Tags for Subterranean Fluid Flow Monitoring Using Resonance Raman Spectroscopy [Conference Poster]. https://www.osti.gov/biblio/1311526 Publication ID: 45219
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Paap, S.M., Shaddix, C.R., & Shaddix, C.R. (2015). Light Gas Separations with MOFs via [Conference Poster]. https://www.osti.gov/biblio/1327468 Publication ID: 45253
  • Greathouse, J.A., Hart, D., Bowers, G.M., Kirkpatrick, R.J., Cygan, R.T., & Cygan, R.T. (2015). Molecular Simulation of Structure and Diffusion at Smectite-Water Interfaces: Using Expanded Clay Interlayers as Model Nanopores. Journal of Physical Chemistry C, 119(30), pp. 17126-17136. https://doi.org/10.1021/acs.jpcc.5b03314 Publication ID: 97132
  • Greathouse, J.A., Geatches, D.L., Pike, D.Q., Greenwell, H.C., Johnston, C.T., Wilcox, J., Cygan, R.T., & Cygan, R.T. (2015). Methylene blue adsorption on the basal surfaces of kaolinite: Structure and thermodynamics from quantum and classical molecular simulation. Clays and Clay Minerals, 63(3), pp. 185-198. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84949464014&origin=inward Publication ID: 39103
  • Greathouse, J.A., Hart, D., Bowers, G.M., Kirkpatrick, R.J., Cygan, R.T., & Cygan, R.T. (2015). Molecular simulation of structure and diffusion at smectite-water interfaces: Using expanded clay interlayers as model nanopores [Conference Poster]. https://doi.org/10.1021/acs.jpcc.5b03314 Publication ID: 44025
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Chapman, K.W., & Chapman, K.W. (2015). Light Gas Separations and Storage with MOFs via Modeling Synthesis and Pressurized Induced Structural Changes [Conference Poster]. https://www.osti.gov/biblio/1246878 Publication ID: 42860
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Chapman, K.W., & Chapman, K.W. (2015). Light Gas Separations and Storage with MOFs via Modeling Synthesis and Pressurized Induced Structural Changes [Conference Poster]. https://www.osti.gov/biblio/1248656 Publication ID: 42918
  • Greathouse, J.A., Hart, D., Gordon, M., & Gordon, M. (2015). Molecular Adsorption on (Oxy)hydroxide and Carbon Surfaces Studied by Molecular Simulation and Desorption Experiments [Conference Poster]. https://www.osti.gov/biblio/1249460 Publication ID: 43193
  • Nenoff, T.M., Parkes, M.V., Greathouse, J.A., Sava Gallis, D.F., & Sava Gallis, D.F. (2015). Effect of metal in M3(btc)2 and M2(dobdc) MOFs for O2/N2 separations: A combined density functional theory and experimental study. Journal of Physical Chemistry C, 119(12), pp. 6556-6567. https://doi.org/10.1021/jp511789g Publication ID: 39665
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Zhang, X., & Zhang, X. (2015). Enhanced O2 selectivity versus N2 by partial metal substitution in Cu-BTC. Chemistry of Materials, 27(6), pp. 2018-2025. https://doi.org/10.1021/cm5042293 Publication ID: 39649
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Chapman, K.W., & Chapman, K.W. (2015). Light Gas Separations and Storage with MOFs via Modeling Synthesis and Pressurized Induced Structural Changes [Conference Poster]. https://www.osti.gov/biblio/1331621 Publication ID: 42541
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Paap, S.M., Shaddix, C.R., Rodriguez, M.A., & Rodriguez, M.A. (2014). Separations with MOFs via Predictive Modeling and Tuned Synthesis [Presentation]. https://www.osti.gov/biblio/1367737 Publication ID: 39465
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Paap, S.M., Shaddix, C.R., & Shaddix, C.R. (2014). Efficient Light Gas Separations with MOFs via Predictive Modeling and Tuned Synthesis [Presentation]. https://www.osti.gov/biblio/1563129 Publication ID: 38916
  • Greathouse, J.A., Teich-McGoldrick, S., Allendorf, M.D., & Allendorf, M.D. (2014). Molecular Simulation of Noble Gases and Air in Idealized Carbon Nanotubes: Tuning Pore Diameters for Size-selective Adsorption. Manuscript submission to Journal of Physical Chemistry. https://www.osti.gov/biblio/1183106 Publication ID: 38252
  • Greathouse, J.A. (2014). Comparing MOF Properties Between Simulation and Experiment [Conference Poster]. https://www.osti.gov/biblio/1314617 Publication ID: 37647
  • Nenoff, T.M., Sava Gallis, D.F., Parkes, M.V., Rodriguez, M.A., Greathouse, J.A., Paap, S.M., Shaddix, C.R., & Shaddix, C.R. (2014). Efficient Light Gas Separations with MOFs via Predictive Modeling and Tuned Synthesis [Conference Poster]. https://www.osti.gov/biblio/1315097 Publication ID: 37922
  • Allendorf, M.D., Greathouse, J.A., Simmons, B., & Simmons, B. (2014). Creating a Discovery Platform for Confined-Space Chemistry and Materials: Metal-Organic Frameworks. https://doi.org/10.2172/1130392 Publication ID: 14902
  • Zeitler, T.R., Greathouse, J.A., Gale, J.D., Cygan, R.T., & Cygan, R.T. (2014). Vibrational analysis of brucite surfaces and the development of an improved force field for molecular simulation of interfaces. Journal of Physical Chemistry C, 118(15), pp. 7946-7953. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84899007651&origin=inward Publication ID: 36552
  • Sava Gallis, D.F., Parkes, M.V., Greathouse, J.A., Rodriguez, M.A., Nenoff, T.M., & Nenoff, T.M. (2014). Efficient Air Separations with MOFs for CO2 Capture via Oxy-fuel Combustion [Conference]. https://www.osti.gov/biblio/1142535 Publication ID: 40468
  • Parkes, M.V., Teich-McGoldrick, S., Greathouse, J.A., Allendorf, M.D., & Allendorf, M.D. (2014). Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8. Microporous and Mesoporous Materials, 194, pp. 190-199. https://doi.org/10.1016/j.micromeso.2014.03.027 Publication ID: 39206
  • Greathouse, J.A. (2014). Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Experimental and Computational Methods at the Nanoscale. Minerals, 4(2). https://doi.org/10.3390/min4020519 Publication ID: 39598
  • Teich-McGoldrick, S., Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2014). Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite. Molecular Simulation, 40(7-9), pp. 610-617. https://doi.org/10.1080/08927022.2013.838675 Publication ID: 33886
  • Parkes, M.V., Sava Gallis, D.F., Greathouse, J.A., Nenoff, T.M., & Nenoff, T.M. (2014). Separating Air Using Metal-Organic Frameworks: Influence of the MOF Metal on Oxygen and Nitrogen Binding Energies [Conference]. https://www.osti.gov/biblio/1140649 Publication ID: 37130
  • Cygan, R.T., Greathouse, J.A., & Greathouse, J.A. (2014). Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces. The Journal of Physical Chemistry. https://doi.org/10.1021/jp411092b Publication ID: 38137
  • Parkes, M.V., Sava Gallis, D.F., Greathouse, J.A., Nenoff, T.M., & Nenoff, T.M. (2013). Separating Air Using Metal-Organic Frameworks: Influence of the MOF Metal on Oxygen and Nitrogen Binding Energies [Conference]. https://www.osti.gov/biblio/1122417 Publication ID: 31850
  • Robinson, A., Zeitler, T., Greathouse, J.A., Denning, J., Volponi, J.V., White, M.I., & White, M.I. (2013). Tunable Suite of Copper(II) Paddlewheel MOF Thin Films for Small-Molecule Chemical Detection. Advanced Functional Materials. https://www.osti.gov/biblio/1117608 Publication ID: 36560
  • Teich-McGoldrick, S., Greathouse, J.A., Allendorf, M.D., Parkes, M.V., & Parkes, M.V. (2013). Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8. Microporous and Mesoporous Materials. https://www.osti.gov/biblio/1095824 Publication ID: 36071
  • Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2013). Heterogeneous nucleation of methane hydrates [Conference]. https://www.osti.gov/biblio/1095836 Publication ID: 36075
  • Greathouse, J.A., Teich-McGoldrick, S., Jove-Colon, C.F., Cygan, R.T., & Cygan, R.T. (2013). Molecular Simulation of Clay Hydration: Structure and Thermodynamics as a Function of Temperature and Pressure [Conference]. https://www.osti.gov/biblio/1095829 Publication ID: 36076
  • Greathouse, J.A. (2013). Contribution of Garrison Sposito to Clay Science [Conference]. https://www.osti.gov/biblio/1095822 Publication ID: 36086
  • Greathouse, J.A. (2013). Shedding Light on Solvated Surfaces and Interfaces [Presentation]. https://www.osti.gov/biblio/1673646 Publication ID: 36411
  • Greathouse, J.A., Nenoff, T.M., Sava Gallis, D.F., Crozier, P., Rodriguez, M.A., & Rodriguez, M.A. (2013). Metal-organic Frameworks (MOFs) for Nuclear Applications [Conference]. https://www.osti.gov/biblio/1109058 Publication ID: 35514
  • Parkes, M.V., Greathouse, J.A., Allendorf, M.D., & Allendorf, M.D. (2013). Importance of Flexibility in Simulating Gas Diffusion through Metal-Organic Frameworks [Conference]. https://www.osti.gov/biblio/1115089 Publication ID: 35536
  • Greathouse, J.A., Nenoff, T.M., & Nenoff, T.M. (2013). Metal-Organic Frameworks for Oxygen-Enrichment of Air: Insights from Molecular Simulation [Conference]. https://www.osti.gov/biblio/1115069 Publication ID: 35537
  • Parkes, M.V., Greathouse, J.A., Nenoff, T.M., & Nenoff, T.M. (2013). Novel Materials for Efficient Stationary Sources via Oxyfuel Combustion [Presentation]. https://www.osti.gov/biblio/1666181 Publication ID: 34793
  • Greathouse, J.A., Teich-McGoldrick, S., Cygan, R.T., Jove-Colon, C.F., & Jove-Colon, C.F. (2013). Molecular Simulation of Clay Hydration: Thermodynamics and Interlayer Structure [Conference]. https://www.osti.gov/biblio/1080033 Publication ID: 33722
  • Sava Gallis, D.F., Rodriguez, M.A., Greathouse, J.A., Crozier, P., Nenoff, T.M., & Nenoff, T.M. (2013). Preferential Gas Adsorption in Cu-BTC: a Combined Molecular Modeling and Crystallographic Determination [Conference]. https://www.osti.gov/biblio/1073447 Publication ID: 32886
  • Greathouse, J.A. (2013). Molecular Dynamics of Interfacial Water and Cations Associated with Clay Minerals [Presentation]. https://www.osti.gov/biblio/1660831 Publication ID: 33093
  • Greathouse, J.A., Cygan, R.T., Teich-McGoldrick, S., Zeitler, T., & Zeitler, T. (2013). Characterization of mineral dynamics and adsorption through molecular simulation and spectroscopy [Conference]. https://www.osti.gov/biblio/1096589 Publication ID: 32494
  • Denning, J., Greathouse, J.A., Robinson, A., Stavila, V., Zeitler, T., & Zeitler, T. (2013). Integrating MOFs with MEMS Devices for Chemical Sensing [Conference]. https://www.osti.gov/biblio/1115964 Publication ID: 32739
  • Stavila, V., Greathouse, J.A., Pohl, A., Robinson, A., White, M.I., Zeitler, T., & Zeitler, T. (2012). Selective stress-based microcantilever sensors for enhanced surveillance. https://doi.org/10.2172/1057255 Publication ID: 31024
  • Greathouse, J.A., Cygan, R.T., Zeitler, T., & Zeitler, T. (2012). Force field development for molecular dynamics simulations of clay minerals [Conference]. https://www.osti.gov/biblio/1116302 Publication ID: 30472
  • Greathouse, J.A., Cygan, R.T., Teich-McGoldrick, S., Nenoff, T.M., & Nenoff, T.M. (2012). Molecular Dynamics of Interfacial Water and Cations Associated with Clay Minerals [Conference]. https://www.osti.gov/biblio/1116315 Publication ID: 30473
  • Meek, S.T., Teich-McGoldrick, S., Perry, J., Greathouse, J.A., Allendorf, M.D., & Allendorf, M.D. (2012). Effects of polarizability on the adsorption of noble gases at low pressures in monohalogenated isoreticular metal-organic frameworks. Journal of Physical Chemistry C, 116(37), pp. 19765-19772. https://doi.org/10.1021/jp303274m Publication ID: 27774
  • Cygan, R.T., Greathouse, J.A., Thurmer, K., Gordon, M., & Gordon, M. (2012). Methane Hydrate Formation on Clay Mineral Surfaces: Thermodynamic Stability and Heterogeneous Nucleation Mechanisms [Conference]. https://www.osti.gov/biblio/1073444 Publication ID: 29658
  • Zeitler, T., Greathouse, J.A., Allendorf, M.D., & Allendorf, M.D. (2012). Predicting Low-Pressure Oxygen Adsorption in Nanoporous Framework Materials for Sensing Applications [Conference]. https://www.osti.gov/biblio/1061089 Publication ID: 29659
  • Perry, J., Allendorf, M.D., Teich-McGoldrick, S., Greathouse, J.A., & Greathouse, J.A. (2012). Metal-Organic Frameworks for Noble Gas Adsorption [Conference]. https://www.osti.gov/biblio/1073378 Publication ID: 29823
  • Greathouse, J.A., Cygan, R.T., Jove-Colon, C.F., & Jove-Colon, C.F. (2012). Swelling curves for clays as a function of cation and temperature [Conference]. https://www.osti.gov/biblio/1073250 Publication ID: 28961
  • Zeitler, T., Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2012). Forcefield development for clay mineral edges [Conference]. https://www.osti.gov/biblio/1064294 Publication ID: 28962
  • Cygan, R.T., Greathouse, J.A., Jove-Colon, C.F., & Jove-Colon, C.F. (2012). Swelling curves for clays as a function of cation and temperature [Conference]. https://www.osti.gov/biblio/1073271 Publication ID: 28089
  • Cygan, R.T., Greathouse, J.A., Jove-Colon, C.F., & Jove-Colon, C.F. (2012). Swelling curves for clays as a function of cation and temperature [Conference]. https://www.osti.gov/biblio/1073320 Publication ID: 28171
  • Perry, J., Teich-McGoldrick, S., Greathouse, J.A., Allendorf, M.D., Meek, S.T., & Meek, S.T. (2012). Effects of Pore Polarizability on the Interactions between Weakly Interacting Gases and Metal-organic Frameworks [Conference]. https://www.osti.gov/biblio/1067818 Publication ID: 27532
  • Greathouse, J.A., Cygan, R.T., Teich-McGoldrick, S., Nenoff, T.M., & Nenoff, T.M. (2012). Molecular Models of Water and Cation Interactions at Layered Mineral Interfaces [Conference]. https://www.osti.gov/biblio/1068323 Publication ID: 27132
  • Greathouse, J.A., Cygan, R.T., Zeitler, T., & Zeitler, T. (2012). Molecular simulations of clay mineral dynamics: Applications and force field development [Conference]. https://www.osti.gov/biblio/1068353 Publication ID: 27238
  • Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2012). Cover Letter for paper entitled %22 Molecular dynamics simulations of structural and mechanical properties of muscovite: pressure and temperature effects%22. Journal of physical chemistry C. https://www.osti.gov/biblio/1078633 Publication ID: 27389
Showing 10 of 200 publications.