Publications

Weck, P.F., Moore, N.W., & Moore, N.W. (2024). Pressure-Induced Transformation of Nb2O5 Under Shock Compression from First Principles. AIP Conference Proceedings, 3066(1). 10.1063/12.0032366

Bell, N.S., Greathouse, J.A., Weck, P.F., Juba, B.W., Rodriguez, M.A., Matteo, E.N., Wang, Y., & Wang, Y. (2024). Evaluation of novel materials for anion sorption [Presentation]. 10.2172/2585423

Greathouse, J.A., Weck, P.F., Bell, N.S., Kruichak-Duhigg, 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. 10.1021/acs.jpcc.3c07838

Price, L.L., Matteo, E.N., Pulido, R.J., Weck, P.F., Taconi, A.M., Mariner, P., Hadgu, T., Park, H.D., Greathouse, J.A., Sassani, D.C., Alsaed, H., & Alsaed, H. (2024). Disposal of Advanced Reactor and Accident-Tolerant Spent Nuclear Fuel [Conference Presentation]. 10.2172/2540479

Weck, P.F., Kim, E., & Kim, E. (2024). High-temperature chromium diffusion in austenitic stainless steel: Ab initio molecular dynamics simulations. Chemical Physics Letters, 836(1). 10.1016/j.cplett.2023.141036

Weck, P.F., Kim, E., & Kim, E. (2024). Intermolecular Coulombic Decay: Geometric and Electronic Structures of Ionized Water. Advances in Atomic Molecular Collisions. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=105004122598&origin=inward

Weck, P.F., Foulk, J.W., Fontes, D., Price, L.L., Prouty, J., Rogers, R., Sassani, D.C., Walkow, W., & Walkow, W. (2023). Annual Status Update for OWL. 10.2172/2369618

Matteo, E.N., Price, L.L., Pulido, R.J., Weck, P.F., Taconi, A.M., Mariner, P., Hadgu, T., Park, H.D., Greathouse, J.A., Sassani, D.C., Alsaed, H., & Alsaed, H. (2023). Advanced reactors spent fuel and waste streams disposition strategies. 10.2172/2335901

Root, S., Foulk, J.W., Weck, P.F., McCoy, C.A., Hanshaw, H., & Hanshaw, H. (2023). Shock Compression of the Ionic Solid MgF2: Experiments and Simulations [Conference Presentation]. 10.2172/2430869

Foulk, J.W., Crockett, S., Sjostrom, T., Townsend, J.P., Weck, P.F., Banasek, J.T., Bliss, D.E., Hanshaw, H., Cochrane, K., Farfan, B.G., Alexander, C.S., Knudson, M.D., Seagle, C.T., & Seagle, C.T. (2023). Shocking a transparent semiconducting oxide to 15 Mbar: Z experiments and EOS modeling [Conference Presentation]. 10.2172/2430899

Weck, P.F., Cochrane, K., Moore, N.W., & Moore, N.W. (2023). Pressure-Induced Transformation of Nb2O5 Under Shock Compression From First Principles [Conference Presentation]. https://doi.org/10.2172/2430918

Weck, P.F., Cochrane, K., Moore, N.W., & Moore, N.W. (2023). Pressure-Induced Transformation of Nb2O5 Under Shock Compression From First Principles [Conference Presentation]. https://www.osti.gov/biblio/2430940

Weck, P.F., Jove-Colon, C.F., Kim, E., & Kim, E. (2023). Polymorphism and phase transitions in Na2U2O7 from density functional perturbation theory. Physical Chemistry Chemical Physics, 25(25), pp. 16727-16734. 10.1039/d3cp01222k

Kruichak-Duhigg, 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 Presentation]. 10.2172/2431158

Greathouse, J.A., Weck, P.F., Bell, N.S., Kruichak-Duhigg, J.N., Matteo, E.N., & Matteo, E.N. (2023). Structural Properties of Organically Modified Boehmite Nanomaterials from Molecular Simulation [Conference Presentation]. 10.2172/2431198

Weck, P.F. (2023). Computational and Experimental Investigation of Thermal-Mechanical- Chemical Mechanisms of High-burnup Spent Nuclear Fuel (SNF) Processes at Elevated Temperatures and Degradation Behavior in Geologic Repositories. 10.2172/2432028

Weck, P.F., Foulk, J.W., Fontes, D., Foulk, J.W., Price, L.L., Prouty, J., Rogers, R., Sassani, D.C., Walkow, W., & Walkow, W. (2022). Annual status update for OWL. 10.2172/2386984

Monti, J.M., Misra, D., Weck, P.F., Rivarola, R.D., Tribedi, L.C., & Tribedi, L.C. (2022). Electron emission from bromouracil and uracil induced by protons and radiosensitization. New Journal of Physics, 24(7). 10.1088/1367-2630/ac7e65

Jove-Colon, C.F., Criscenti, L., Foulk, J.W., Weck, P.F., Moffat, H.K., Sassani, D.C., & Sassani, D.C. (2022). Modeling Activities Related to Waste Form Degradation: Progress Report. 10.2172/2432215

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]. Proceedings of the International High Level Radioactive Waste Management Conference Ihlrwm 2022 Embedded with the 2022 Ans Winter Meeting. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85181580760&origin=inward

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 Presentation]. Proceedings of the International High-Level Radioactive Waste Management Conference, IHLRWM 2022, Embedded with the 2022 ANS Winter Meeting. 10.2172/2006029

Weck, P.F., Foulk, J.W., Foulk, J.W., Price, L.L., Prouty, J., Rogers, R., Sassani, D.C., Walkow, W., & Walkow, W. (2021). Annual Status Update for OWL. 10.2172/1855038

Hanson, K., Sankar, K.M., Weck, P.F., Startt, J.K., Dingreville, R., Deo, ., Sugar, J.D., Singh, ., & Singh, . (2021). Effect of excess Mg to control corrosion in molten MgCl₂ and KCl eutectic salt mixture. Corrosion Science, 194. 10.1016/j.corsci.2021.109914

Dingreville, R., Bielejec, E.S., Chen, E.Y., Deo, C., Kim, E., Spearot, D.E., Startt, J.K., Stewart, J.A., Sugar, J.D., Vizoso, D., Weck, P.F., Young, J.M., & Young, J.M. (2021). Multi-Resolution Characterization of the Coupling Effects of Molten Salts, High Temperature and Irradiation on Intergranular Fracture. 10.2172/1821254

Bagdia, C., Mandal, A., Bhattacharjee, S., Nrisimha Murty, M., Misra, D., Champion, C., Gulyas, L., Weck, P.F., Tribedi, L.C., & Tribedi, L.C. (2021). Electron emission from fluorene (C13H10) upon 3.5 MeV/u Si8+ion impact: Double differential distributions. Journal of Physics B: Atomic, Molecular and Optical Physics, 54(15). 10.1088/1361-6455/ac1a1e

Jove-Colon, C.F., Criscenti, L., Foulk, J.W., Weck, P.F., Moffat, H.K., Sassani, D.C., & Sassani, D.C. (2021). Modeling Activities Related to Waste Form Degradation: Progress Report. 10.2172/1821253

Weck, P.F., Price, L.L., Foulk, J.W., Prouty, J., Rogers, R., Sassani, D.C., Tillman, J., Walkow, W., & Walkow, W. (2021). On-Line Waste Library (OWL) Update ? Control Processes [Presentation]. https://www.osti.gov/biblio/1888991

Hanson, K., Sankar, K., Weck, P.F., Startt, J.K., Dingreville, R., Deo, C., Sugar, J.D., Singh, P., & Singh, P. (2021). Effect of Excess Mg to Control Corrosion in Molten MgCl2 and KCl Eutectic Salt Mixture [Conference Poster]. 10.2172/1861022

Weck, P.F., Brady, P.V., Criscenti, L., Foulk, J.W., Gelbard, F.M., Foulk, J.W., Price, L.L., Prouty, J., Rechard, R.P., Rigali, M.J., Rogers, R., Sanchez, A., Sassani, D.C., Tillman, J., Walkow, W., & Walkow, W. (2021). OWL and Waste Form Characteristics (Annual Status Update). 10.2172/1764335

Weck, P.F., Foulk, J.W., Price, L.L., Prouty, J., Rogers, R., Sassani, D.C., Walkow, W., & Walkow, W. (2020). OWL Change Control Process. 10.2172/1763925

Weck, P.F., Foulk, J.W., Price, L.L., Prouty, J., Rogers, R., Sassani, D.C., Tillman, J., Walkow, W., & Walkow, W. (2020). OWL Release Process. 10.2172/1763926

Sullivan, E., Montoya, E., Sun, S.K., Vasiliauskas, J.G., Kirk, C., Dixon Wilkins, M.C., Weck, P.F., Kim, E., Knight, K.S., Hyatt, N.C., & Hyatt, N.C. (2020). Crystal and Electronic Structures of A₂NaIO₆ Periodate Double Perovskites (A = Sr, Ca, Ba): Candidate Wasteforms for I-129 Immobilization. Inorganic Chemistry, 59(24). 10.1021/acs.inorgchem.0c03044

Chauhan, D., Limbachiya, C.G., Tokesi, K., Champion, C., Weck, P.F., Tribedi, L.C., & Tribedi, L.C. (2020). Double differential distributions of e-emission in ionization of N2by 3, 4 and 5 keV electron impact. Journal of Physics B: Atomic, Molecular and Optical Physics, 53(23). 10.1088/1361-6455/abbe2b

Weck, P.F., Foulk, J.W., Ao, T., Crockett, S.D., Root, S., Cochrane, K., & Cochrane, K. (2020). Shock compression of vanadium at extremes: Theory and experiment. Physical Review B, 102(18). 10.1103/physrevb.102.184109

Weck, P.F., Jove-Colon, C.F., Kim, E., & Kim, E. (2020). Thermodynamic properties of metaschoepite predicted from density functional perturbation theory. Chemical Physics Letters, 757. 10.1016/j.cplett.2020.137878

Jove-Colon, C.F., Ho, T.A., Coker, E.N., Weck, P.F., Hadgu, T., Kalinina, E.A., Lopez, C.M., Sanchez, A., Moffat, H.K., Rodriguez, M.A., Rutqvist, J., Xu, H., Tian, Y., Deng, H., Li, P., Hu, M., Zarzycki, P., Nico, P., Borglin, S., … Shipman, S. (2020). Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies. 10.2172/1745088

Duwal, S., McCoy, C.A., Weck, P.F., Foulk, J.W., Hanshaw, H., Cochrane, K., Ao, T., Root, S., & Root, S. (2020). High-precision equation of state data for TiO2: A structural analog of SiO2. Physical Review B, 102(2). https://doi.org/10.1103/physrevb.102.024105

Duwal, S., Root, S., McCoy, C.A., Weck, P.F., Foulk, J.W., Hanshaw, H., Cochrane, K., & Cochrane, K. (2020). High-precision equation of state data for TiO2: A structural analog of SiO2. Physical Review B, 102(2). 10.1103/physrevb.102.024105

Liu, D., Kim, E., Weck, P.F., Tomanek, D., & Tomanek, D. (2020). Strain-controlled magnetic ordering in 2D carbon metamaterials. Carbon, 161(C), pp. 219-223. 10.1016/j.carbon.2020.01.053

Kim, E., Weck, P.F., Greathouse, J.A., Gordon, M., Bryan, C.R., & Bryan, C.R. (2020). Radionuclide incorporation in negative thermal expansion α-Zr(WO4)2: A density functional theory study. Chemical Physics Letters, 744. 10.1016/j.cplett.2020.137172

Quinto, M.A., Monti, J.M., Tachino, C.A., Weck, P.F., Fojon, O.A., Champion, C., Rivarola, R.D., & Rivarola, R.D. (2020). The physics of irradiation of biological matter by ion beams. Radiation Physics and Chemistry, 167(C). 10.1016/j.radphyschem.2019.05.027

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). 10.1088/1361-648X/ab5377

Weck, P.F., Kim, E., Jove-Colon, C.F., & Jove-Colon, C.F. (2019). Structure–thermodynamics relationship of schoepite from first-principles. Physical Chemistry Chemical Physics. PCCP, 21(46). 10.1039/C9CP04117F

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. 10.2172/1569156

Sassani, D.C., Brady, P.V., Criscenti, L., Foulk, J.W., Gelbard, F.M., Foulk, J.W., Price, L.L., Prouty, J., Rechard, R.P., Rigali, M.J., Rogers, R., Hernandez-Sanchez, B.A., Foulk, J.W., Tillman, J., Walkow, W., Weck, P.F., & Weck, P.F. (2019). Online Waste Library (OWL) and Waste Forms Characteristics Annual Report. 10.2172/1763229

Weck, P.F., Townsend, J.P., Cochrane, K.R., Crockett, S.D., Moore, N.W., & Moore, N.W. (2019). Shock compression of niobium from first-principles. Journal of Applied Physics, 125(24). 10.1063/1.5094146

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. 10.1021/acs.jpcc.9b06069

Borjas Nevarez, R., Kim, E., Childs, B.C., Braband, H., Bigler, L., Stalder, U., Alberto, R., Weck, P.F., Poineau, F., & Poineau, F. (2019). Zirconium chloride molecular species: combining electron impact mass spectrometry and first principles calculations. SN Applied Sciences, 1(5). 10.1007/s42452-019-0410-y

Weck, P.F., Cochrane, K., Moore, N.W., & Moore, N.W. (2019). Shock Compression of Niobium Oxides from First-Principles [Conference Poster]. https://www.osti.gov/biblio/1640044

Weck, P.F., Kim, E., Jove-Colon, C.F., & Jove-Colon, C.F. (2019). Generating Thermodynamic Data for Geochemical and SNF Degradation Models: A First-Principles Approach [Conference Poster]. https://www.osti.gov/biblio/1640094

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

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

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

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

Greathouse, J.A., Weck, P.F., Gordon, M., Kim, E., Bryan, C.R., & Bryan, C.R. (2018). STRUCTURAL PROPERTIES OF CRYSTALLINE AND AMORPHOUS ZIRCONIUM TUNGSTATE FROM CLASSICAL MOLECULAR DYNAMICS SIMULATIONS [Conference Poster]. https://www.osti.gov/biblio/1583008

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. (2018). Combined computational and experimental study of zirconium tungstate [Conference Poster]. https://www.osti.gov/biblio/1592275

Bryan, C.R., Gordon, M., Weck, P.F., Greathouse, J.A., Kim, E., Payne, C., & Payne, C. (2018). POTENTIAL USE OF NOVEL Zr-P-W WASTEFORMS FOR RADIONUCLIDE WASTE STREAMS [Conference Poster]. https://www.osti.gov/biblio/1595882

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. 10.1021/acsomega.8b02456

Jooya, H.Z., McKay, K.S., Kim, E., Weck, P.F., Pappas, D.P., Hiteda, D., Sadeghpour, H.R., & Sadeghpour, H.R. (2018). Mechanisms for carbon adsorption on Au(110)-(2 × 1): A work function analysis. Surface Science, 677, pp. 232-238. 10.1016/j.susc.2018.07.008

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

Sassani, D.C., Brady, P.V., Gelbard, F.M., Price, L.L., Prouty, J., Rechard, R.P., Rigali, M.J., Rogers, R., Sanchez, A., Walkow, W., Weck, P.F., & Weck, P.F. (2018). Inventory and Waste Characterization Status Report and OWL Update. 10.2172/1481547

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

Dingreville, R., Hattar, K., Boyle, T., Monterrosa, A., Barr, C.M., Weck, P.F., Juan, P., & Juan, P. (2018). Fundamentals of Pellet-Clad Debonding. 10.2172/1475101

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. 10.1002/jrs.5396

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

Weck, P.F., Cochrane, K., Root, S., Lane, J.M.D., Shulenburger, L., Carpenter, J.H., Mattsson, T., Vogler, T.J., & Vogler, T.J. (2018). Shock compression of strongly correlated oxides: A liquid-regime equation of state for cerium(IV) oxide. Physical Review B, 97(12). 10.1103/PhysRevB.97.125106

Lavina, B., Kim, E., Cynn, H., Weck, P.F., Seaborg, K., Siska, E., Meng, Y., Evans, W., & Evans, W. (2018). Phosphorus Dimerization in Gallium Phosphide at High Pressure. Inorganic Chemistry, 57(5), pp. 2432-2437. 10.1021/acs.inorgchem.7b02478

Borjas, R., Balasekaran, S.M., Kim, E., Weck, P.F., Poineau, F., & Poineau, F. (2018). Zirconium tetrachloride revisited. Acta Crystallographica Section C: Structural Chemistry, 74(3), pp. 307-311. 10.1107/S205322961800219X

Weck, P.F., Cochrane, K., Walker, S.R., Lane, J.M.D., Shulenburger, L., Carpenter, J.H., Mattsson, T., Vogler, T.J., & Vogler, T.J. (2018). Shock Compression of Strongly Correlated Oxides: A Liquid Regime Equation of State for Cerium(IV) Oxide [Conference Poster]. 10.1103/PhysRevB.97.125106

Kim, E., Weck, P.F., Borjas, R., Poineau, F., & Poineau, F. (2018). Lattice dynamics and thermomechanical properties of zirconium(IV) chloride: Evidence for low-temperature negative thermal expansion. Chemical Physics Letters, 691(C), pp. 98-102. 10.1016/j.cplett.2017.10.065

Evlyukhin, E., Kim, E., Goldberger, D., Cifligu, P., Weck, P.F., Pravica, M., & Pravica, M. (2017). High-pressure-assisted X-ray-induced damage as a new route for materials synthesis. Nature. 10.1039/c8cp02119h

Kim, E., Weck, P.F., Borjas, R., Balasekaran, E., Poineau, F., & Poineau, F. (2017). Ab initio study of zirconium(IV) chloride [Conference Poster]. https://www.osti.gov/biblio/1491761

Weck, P.F., Kim, E., Wang, Y., Kruichak-Duhigg, J.N., Mills, M.M., Matteo, E.N., Coasne, B., Bousige, C., Pellenq, R.J.M., & Pellenq, R.J.M. (2017). Model representations of kerogen structures: An insight from density functional theory calculations and spectroscopic measurements. Scientific Reports, 7(1). 10.1038/s41598-017-07310-9

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

Sassani, D.C., Price, L.L., Rechard, R.P., Rogers, R., Walkow, W., Johnson, A., Sanchez, A., Mariner, P., Rigali, M.J., Stein, E., Weck, P.F., & Weck, P.F. (2017). Inventory and Waste Characterization Status Report. 10.2172/1395646

Biswas, S., Champion, C., Weck, P.F., Tribedi, L.C., & Tribedi, L.C. (2017). Differential electron emission from polycyclic aromatic hydrocarbon molecules under fast ion impact. Scientific Reports, 7(1). 10.1038/s41598-017-05149-8

Weck, P.F., Juan, P., Dingreville, R., Kim, E., & Kim, E. (2017). Density Functional Analysis of Fluorite-Structured (Ce, Zr)O2/CeO2 Interfaces. Journal of Physical Chemistry C, 121(27), pp. 14678-14687. 10.1021/acs.jpcc.7b03902

Quinto, M.A., Monti, J.M., Weck, P.F., Fojon, O.A., Hanssen, J., Rivarola, R.D., Senot, P., Champion, C., & Champion, C. (2017). Monte Carlo simulation of proton track structure in biological matter. European Physical Journal D, 71(5). 10.1140/epjd/e2017-70709-6

Shulenburger, L., Cochrane, K., Mattsson, T., Lane, J.M.D., Weck, P.F., Vogler, T.J., Desjarlais, M.P., & Desjarlais, M.P. (2017). Combining experiments on porous materials with DFT to access and quantify warm dense matter conditions [Conference Poster]. https://www.osti.gov/biblio/1456585

Cochrane, K., Shulenburger, L., Mattsson, T., Lane, J.M.D., Weck, P.F., Vogler, T.J., Desjarlais, M.P., & Desjarlais, M.P. (2017). Modeling the shock hugoniot in porous materials [Conference Poster]. https://www.osti.gov/biblio/1456591

Cochrane, K., Shulenburger, L., Mattsson, T., Lane, J.M.D., Weck, P.F., Vogler, T.J., Desjarlais, M.P., & Desjarlais, M.P. (2017). Modeling the Shock Hugoniot in Porous Materials [Conference Poster]. https://www.osti.gov/biblio/1456592

Kim, E., Safavi-Naini, A., Hite, D.A., McKay, K.S., Pappas, D.P., Leibfried, D., Wineland, D., Weck, P.F., Sadeghpour, H.R., & Sadeghpour, H.R. (2017). Electric-field noise from carbon-adatom diffusion on a Au(110) surface: First-principles calculations and experiments. Physical Review A, 95(3). 10.1103/PhysRevA.95.033407

Mattsson, T., Cochrane, K., Lane, J.M.D., Weck, P.F., Vogler, T.J., Shulenburger, L., & Shulenburger, L. (2017). The Importance of the Initial State in Understanding Shocked Porous Materials [Conference Poster]. https://www.osti.gov/biblio/1427955

Kim, E., Weck, P.F., Borjas, R., Poineau, F., & Poineau, F. (2016). Chlorination of zirconium (0001) surface: A first-principles study. Chemical Physics Letters. https://www.osti.gov/biblio/1429622

Kim, E., Weck, P.F., Poineau, F., Paviet, P., & Paviet, P. (2016). Chlorination of zirconium (0001) surface: A first-principles study. Chemical Physics Letters. https://www.osti.gov/biblio/1432261

Sneed, D., Pravica, M., Kim, E., Weck, P.F., & Weck, P.F. (2016). High-Pressure Equation of State of Cesium Fluoride to 120 GPa [Conference Poster]. 10.7567/JJAPCP.6.011101

Sassani, D.C., Jang, J., Mariner, P., Price, L.L., Rechard, R.P., Rigali, M.J., Rogers, R., Stein, E., Walkow, W., Weck, P.F., & Weck, P.F. (2016). The On-line Waste Library (OWL): Usage and Inventory Status Report. 10.2172/1333703

Weck, P.F., Kim, E., & Kim, E. (2016). Assessing Hubbard-corrected AM05+U and PBEsol+U density functionals for strongly correlated oxides CeO₂ and Ce₂O₃. Physical Chemistry Chemical Physics. PCCP, 18(38). 10.1039/c6cp05479j

Weck, P.F., Kim, E., & Kim, E. (2016). Uncloaking the thermodynamics of the studtite to metastudtite shear-induced transformation. Journal of Physical Chemistry C, 120(30), pp. 16553-16560. 10.1021/acs.jpcc.6b05967

Lavina, B., Kim, E., Cynn, H., Weck, P.F., Siska, E., & Siska, E. (2016). Dimerization in the III-V semiconductor gallium phosphide [Conference Poster]. https://www.osti.gov/biblio/1505269

Lavina, B., Kim, E., Cynn, H., Weck, P.F., Seaborg, K., Siska, E., Meng, Y., Evans, W., & Evans, W. (2016). Phosphorous dimerization in GaP high-pressure polymorph. Sandia journal manuscript; Not yet accepted for publication. https://www.osti.gov/biblio/1431321

Walker, M., Kruizenga, A.M., Weck, P.F., Withey, E., Fleming, D., Rochau, G.E., & Rochau, G.E. (2016). Progress in Overcoming Materials Challenges with Supercritical CO₂ Recompression Closed Brayton Cycles. 10.2172/1561836

Weck, P.F., Kim, E., Wang, Y., & Wang, Y. (2016). Van der Waals forces and confinement in carbon nanopores: Interaction between CH4, COOH, NH3, OH, SH and single-walled carbon nanotubes. Chemical Physics Letters, 652(C), pp. 22-26. 10.1016/j.cplett.2016.04.012

Mast, D.S., Lavina, B., Kim, E., Siska, E.M., Weck, P.F., Poineau, F., Czerwinski, K.R., Forster, P.M., & Forster, P.M. (2016). Equation of state for technetium from X-ray diffraction and first-principle calculations. Journal of Physics and Chemistry of Solids, 95(C), pp. 6-11. https://doi.org/10.1016/j.jpcs.2016.03.007

Weck, P.F., Kim, E., & Kim, E. (2016). Energetics of Sn2+ isomorphic substitution into hydroxylapatite: first-principles predictions. RSC Advances, 6(109), pp. 107286-107292. 10.1039/C6RA22249H

Weck, P.F., Fromm, M., Quinto, M.A., Champion, C., & Champion, C. (2015). Low energy electrons and swift ion track structure in PADC. Radiation Physics and Chemistry, 115(C), pp. 36-42. 10.1016/j.radphyschem.2015.04.001

Sedlacek, J.A., Kim, E., Rittenhouse, S.T., Weck, P.F., Sadeghpour, H.R., Shaffer, J.P., & Shaffer, J.P. (2015). Neutralization of Rubidium Adsorbate Electric Fields by Electron Attachment. Sandia journal manuscript; Not yet accepted for publication. https://www.osti.gov/biblio/1427246

Mitchell, J.A., Tikare, V., Weck, P.F., & Weck, P.F. (2015). Towards Using Eshelby Calculations to Enhance Kinetic Model for Zirconium Hydride Precipitation. 10.2172/1504854

Champion, C., Quinto, M.A., Monti, J.M., Galassi, M.E., Weck, P.F., Fojon, O.A., Hanssen, J., Rivarola, R.D., & Rivarola, R.D. (2015). Water versus DNA: New insights into proton track-structure modelling in radiobiology and radiotherapy. Physics in Medicine and Biology, 60(20), pp. 7805-7828. 10.1088/0031-9155/60/20/7805

Tikare, V., Weck, P.F., Mitchell, J.A., & Mitchell, J.A. (2015). Modeling of hydride precipitation and re-orientation. 10.2172/1332940

Weck, P.F., Kim, E., Buck, E.C., & Buck, E.C. (2015). On the mechanical stability of uranyl peroxide hydrates: implications for nuclear fuel degradation. RSC Advances, 5(96), pp. 79090-79097. 10.1039/c5ra16111h

Johnson, T.J., Sweet, L.E., Meier, D.E., J, M.E., Kim, E., Weck, P.F., Buck, E.C., K, M.B., & K, M.B. (2015). Time-resolved infrared reflectance studies of the dehydration-induced transformation of uranyl nitrate hexahydrate to the trihydrate form. Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, 119(39). 10.1021/acs.jpca.5b06365

Quinto, M.A., Monti, J.M., Weck, P.F., Fojon, O.A., Hanssen, J., Rivarola, R.D., Senot, P., Champion, C., & Champion, C. (2015). TILDA-V: A full-differential code for proton tracking in biological matter. Journal of Physics: Conference Series, 635(3). 10.1088/1742-6596/635/3/032063

Jove-Colon, C.F., Weck, P.F., Hammond, G.E., Kuhlman, K.L., Zheng, L., Rutqvist, J., Kim, K., Houseworth, J., Caporuscio, F.A., Cheshire, M., Palaich, S., Norskog, K.E., Zavarin, M., Wolery, T.J., Jerden, J.L., Copple, J.M., Cruse, T., Ebert, W.L., & Ebert, W.L. (2015). Evaluation of Used Fuel Disposition in Clay-Bearing Rock. 10.2172/1346988

Weck, P.F., Kim, E., Jove-Colon, C.F., & Jove-Colon, C.F. (2015). Relationship between crystal structure and thermo-mechanical properties of kaolinite clay: beyond standard density functional theory. Dalton Transactions, 44(28), pp. 12550-12560. 10.1039/C5DT00590F

Weck, P.F., Kim, E., & Kim, E. (2015). Thermodynamics of technetium: reconciling theory and experiment using density functional perturbation analysis. Dalton Transactions, 44(28), pp. 12735-12742. 10.1039/c5dt01639h

Weck, P.F., Jove-Colon, C.F., Kim, E., & Kim, E. (2015). Thermal-Mechanical Data for Argillite Disposal Systems: Beyond Standard Density Functional Theory [Conference Poster]. https://www.osti.gov/biblio/1260520

Akkutlu, I.Y., Weck, P.F., Criscenti, L., Rigali, M.J., Cristancho, D., Wang, Y., & Wang, Y. (2015). Disposition and Release of Methane in Shale Gas Reservoirs: Numerical Studies [Conference Poster]. https://www.osti.gov/biblio/1257686

Rivarola, R., Fojon, O., Hanssen, J., Galassi, M., Monti, J., Weck, P.F., Quinto, M., Champion, C., & Champion, C. (2015). Energy deposition at nanometer scale on biological targets irradiated with ion beams [Conference Poster]. https://www.osti.gov/biblio/1258197

Champion, C., Quinto, M., Weck, P.F., & Weck, P.F. (2015). Electron- and proton-induced ionization of pyrimidine. European Physical Journal. D, Atomic, Molecular, Optical and Plasma Physics, 69(5). 10.1140/epjd/e2015-60095-6

Poineau, F., German, K.E., Burton-Pye, B.P., Weck, P.F., Kim, E., Kriyzhovets, O., Safonov, A., Ilin, V., Francesconi, L.C., Sattelberger, A.P., Czerwinski, K.R., & Czerwinski, K.R. (2015). Speciation of technetium peroxo complexes in sulfuric acid revisited. Journal of Radioanalytical and Nuclear Chemistry, 303(2), pp. 1163-1167. https://doi.org/10.1007/s10967-014-3434-1

Weck, P.F., Kim, E., Biedermann, G., & Biedermann, G. (2015). Interaction of cesium adatoms with free-standing graphene and graphene-veiled SiO2 surfaces. RSC Advances, 5(48), pp. 38623-38629. 10.1039/C5RA03599F

Johnson, T.J., Sweet, L.E., Meier, D.E., Mausolf, E.J., Kim, E., Weck, P.F., Buck, E.C., McNamara, B.K., & McNamara, B.K. (2015). Dehydration of uranyl nitrate hexahydrate to the trihydrate under ambient conditions as observed via dynamic infrared reflectance spectroscopy [Conference Poster]. Proceedings of SPIE - The International Society for Optical Engineering. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84942933250&origin=inward

Weck, P.F., Kim, E., Tikare, V., Mitchell, J.A., & Mitchell, J.A. (2015). Mechanical properties of zirconium alloys and zirconium hydrides predicted from density functional perturbation theory. Dalton Transactions, 44(43), pp. 18769-18779. 10.1039/c5dt03403e

Weck, P.F., Tikare, V., Schultz, P.A., Clark, B., Mitchell, J., Glazoff, M.V., Homer, E.R., & Homer, E.R. (2014). Documentation of Hybrid Hydride Model for Incorporation into Moose-Bison and Validation Strategy. 10.2172/1163123

Quinto, M.A., Monti, J.M., Galassi, M.E., Weck, P.F., Fojon, O.A., Hanssen, J., Rivarola, R.D., Champion, C., & Champion, C. (2014). Proton track structure code in biological matter. J. Phys: Conf. Ser., International Conferences on the Physics of Highly Charged Ions. https://www.osti.gov/biblio/1183137

Weck, P.F., Eunja, K., & Eunja, K. (2014). Layered Uranium(VI) Hydroxides: Structural and Thermodynamic Properties of Dehydrated Schoepite α-UO2(OH)2. Dalton Transactions, 43(45). 10.1039/C4DT02455A

Champion, C., Quinto, M.A., Bug, M.U., Baek, W.Y., Weck, P.F., & Weck, P.F. (2014). Theoretical and experimental quantification of doubly and singly differential cross sections for electron-induced ionization of isolated tetrahydrofuran molecules. European Physical Journal D, 68(7). https://doi.org/10.1140/epjd/e2014-40829-8

Tikare, V., Weck, P.F., Schultz, P.A., Clark, B.G., & Clark, B.G. (2014). Draft of M2 Report on Integration of the Hybrid Hydride Model into INL's MBM Framework for Review. 10.2172/1163299

Kim, E., Weck, P.F., & Weck, P.F. (2014). Computational Modeling and Simulation (M&S) of Technetium Containing Materials [Presentation]. https://www.osti.gov/biblio/1494257

Weck, P.F., Champion, C., Galassi, M., Quinto, M., Monti, J., Fojon, O., Hanssen, J., Rivarola, R., & Rivarola, R. (2014). PROTON TRACK-STRUCTURE IN BIOLOGICAL MATTER: WATER vs DNA [Presentation]. https://www.osti.gov/biblio/1494410

Weck, P.F., Jove-Colon, C.F., & Jove-Colon, C.F. (2014). Thermal-Mechanical Data of Argillite and Crystalline Disposal Systems: A First-Principles Approach [Conference]. https://www.osti.gov/biblio/1146890

Weck, P.F. (2014). Characterization of Bismuthate Oxidized Americium (VVI) in Acidic Solution using X-ray Absorption Fine Structure Spectroscopy and First-Principles Modeling. Inorganic Chemistry. https://www.osti.gov/biblio/1142952

Weck, P.F. (2014). Facile Aqueous Synthesis of Lanthanide Methacrylates with Variable Coordination: A Combined Experimental and First-Principles Study. Inorganic Chemistry. https://www.osti.gov/biblio/1143412

Bryan, C.R., Weck, P.F., Vaughn, P., Arnold, B.W., & Arnold, B.W. (2014). Review of Inputs Provided to Jason Associates Corporation in Support of RWEV-REP-001, the Analysis of Postclosure Groundwater Impacts Report. 10.2172/1200666

Weck, P.F. (2013). Solar Energy Storage in Phase Change Materials: First-Principles Thermodynamic Modeling of Magnesium Chloride Hydrates. Journal of Physical Chemistry C. https://www.osti.gov/biblio/1121925

Sassani, D.C., Jove-Colon, C.F., Weck, P.F., & Weck, P.F. (2013). Integrating used fuel degradation models into generic performance assessment [Conference]. 14th International High-Level Radioactive Waste Management Conference, IHLRWMC 2013: Integrating Storage, Transportation, and Disposal. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84886909027&origin=inward

Weck, P.F. (2013). Nuclear Forward Scattering and first principles studies of Novel Iron-Oxide Phase Fe4O5. Physics Review Lettters. https://www.osti.gov/biblio/1114588

Weck, P.F. (2013). First-principles and kinetic Monte Carlo simulation studies of the reactivity of Tc(0001) MoTc(111) and MoTc(110) surfaces. Journal of the Electrochemical Society. https://www.osti.gov/biblio/1115017

Sassani, D.C., Weck, P.F., & Weck, P.F. (2013). Used Fuel Degradation: Experimental and Modeling Report [Presentation]. https://www.osti.gov/biblio/1673559

Weck, P.F. (2013). Beta-Technetium Dichloride: Solid-State Modulated Structure Electronic Structure and Physical Properties. Journal of the American Chemical Society. https://www.osti.gov/biblio/1109419

Tikare, V., Weck, P.F., & Weck, P.F. (2013). Model for Simulation of Hydride Precipitation in Zr-Based Used Fuel Claddings: A Status Report on Current Model Capabilities [Presentation]. https://www.osti.gov/biblio/1662124

Weck, P.F. (2013). First-Principles Modeling of Salt Minerals: Structures and Properties of Anhydrite Bischofite Polyhalite and Carnallite. Geochimica et Cosmochimica Acta. https://www.osti.gov/biblio/1079544

Weck, P.F. (2013). Peroxo Pertechnetic Acid Revealed by Spectroscopic and Quantum Chemical Studies. European Journal of Inorganic Chemistry. https://www.osti.gov/biblio/1145393

Weck, P.F., Jove-Colon, C.F., Sassani, D.C., & Sassani, D.C. (2012). SPENT NUCLEAR FUEL AND ITS CORROSION PRODUCTS: A QUANTUM-MECHANICAL MODELING INVESTIGATION [Conference]. https://www.osti.gov/biblio/1063605

Sassani, D.C., Jove-Colon, C.F., Weck, P.F., & Weck, P.F. (2012). INTEGRATING USED FUEL DEGRADATION MODELS INTO GENERIC PERFORMANCE ASSESSMENT [Conference]. https://www.osti.gov/biblio/1063533

Stockman, C.T., Enos, D., Weck, P.F., & Weck, P.F. (2012). Test Plan for Investigation of Material Interactions in Heated Salt [Presentation]. https://www.osti.gov/biblio/1649879

Weck, P.F. (2012). Crystallographic and First-Principle Studies of the [TcOCl5]2- anion. Proposed for publication in European Journal of Inorganic Chemistry.. https://www.osti.gov/biblio/1061173

Cygan, R.T., Hopkins, P.L., Greathouse, J.A., Teich-McGoldrick, S., Martinez, M., Hansen, F.D., Arguello, J.G., Sassani, D.C., Weck, P.F., & Weck, P.F. (2012). Research and Development Activities Related to the Development of Engineered Barrier Systems for Different Geologic Media [Conference]. https://www.osti.gov/biblio/1078667

Weck, P.F. (2012). Synthesis and Characterization of Th2N2(NH) Isomorphous to Th2N3. Proposed for publication in Inorganic Chemistry.. https://www.osti.gov/biblio/1062905

Weck, P.F. (2012). Crystal and Electronic Structures of Neptunium Nitrides Synthesized Using a Versatile Low-Temperature Fluoride Route. Proposed for publication in J. Am. Chem. Soc.. https://www.osti.gov/biblio/1062761

Weck, P.F. (2012). First Evidence for the Formation of Technetium Oxosulfide complexes: Synthesis Structure and Characterization. Proposed for publication in Dalton Transactions.. https://www.osti.gov/biblio/1062949

Weck, P.F. (2012). %E2%96%80-Technetium Trichloride: Formation Structure and First Principles Calculations. Proposed for publication in J. Am. Chem. Soc... https://www.osti.gov/biblio/1062879

Weck, P.F. (2012). Toward the Structure Elucidation of %E2%96%80-Molybdenum Dichloride. Proposed for publication in Inorganic Chemistry.. https://www.osti.gov/biblio/1062897