2021:

• Varley, J.B., 2021. First-principles calculations of structural, electrical, and optical properties of ultra-wide bandgap (Al_xGa_1–x)₂O₃ alloys. Journal of Materials Research, pp.1-14.
• Alfieri, G., Mihaila, A., Godignon, P., Varley, J.B. and Vines, L., 2021. Deep level study of chlorine-based dry etched β− Ga2O3. Journal of Applied Physics, 130(2), p.025701.
• Jesenovec, J., Varley, J., Karcher, S.E. and McCloy, J.S., 2021. Electronic and optical properties of Zn-doped β-Ga2O3 Czochralski single crystals. Journal of Applied Physics, 129(22), p.225702.
• Johnson, J.M., Huang, H.L., Wang, M., Mu, S., Varley, J.B., Uddin Bhuiyan, A.A., Feng, Z., Kalarickal, N.K., Rajan, S., Zhao, H. and Van de Walle, C.G., 2021. Atomic scale investigation of aluminum incorporation, defects, and phase stability in β-(AlxGa1− x) 2O3 films. APL Materials, 9(5), p.051103.
• Dive, A., Varley, J. and Banerjee, S., 2021. In 2 O 3− Ga 2 O 3 Alloys as Potential Buffer Layers in Cd Te Thin-Film Solar Cells. Physical Review Applied, 15(3), p.034028.
• Frodason, Y.K., Zimmermann, C., Verhoeven, E.F., Weiser, P.M., Vines, L. and Varley, J.B., 2021. Multistability of isolated and hydrogenated Ga–O divacancies in β− Ga 2 O 3. Physical Review Materials, 5(2), p.025402.
• Swallow, J.E., Palgrave, R.G., Murgatroyd, P.A., Regoutz, A., Lorenz, M., Hassa, A., Grundmann, M., von Wenckstern, H., Varley, J.B. and Veal, T.D., 2021. Indium Gallium Oxide Alloys: Electronic Structure, Optical Gap, Surface Space Charge, and Chemical Trends within Common-Cation Semiconductors. ACS applied materials & interfaces, 13(2), pp.2807-2819.
• Shi, R., Wood, M., Heo, T.W., Wood, B.C. and Ye, J., 2021. Towards understanding particle rigid-body motion during solid-state sintering. Journal of the European Ceramic Society, 41(16), pp.211-231.
• Mehmedović, Z., Wei, V., Grieder, A., Shea, P., Wood, B.C. and Adelstein, N., 2021. Impacts of vacancy-induced polarization and distortion on diffusion in solid electrolyte Li3OCl. Philosophical Transactions of the Royal Society A, 379(2211), p.20190459.
• Snider, J.L., Mattox, T.M., Liu, Y.S., Wan, L.F., Wijeratne, P., Allendorf, M.D., Stavila, V., Wood, B.C. and Klebanoff, L.E., 2021. The influence of LiH and TiH2 on hydrogen storage in MgB2 II. XPS study of surface and near-surface phenomena. International Journal of Hydrogen Energy.
• Snider, J.L., Liu, Y.S., Sawvel, A.M., Wan, L.F., Stavila, V., Mattox, T.M., Wijeratne, P., Allendorf, M.D., Wood, B.C. and Klebanoff, L.E., 2021. The influence of LiH and TiH2 on hydrogen storage in MgB2 I: Promotion of bulk hydrogenation at reduced temperature. International Journal of Hydrogen Energy.
• Stavila, V., Li, S., Dun, C., Marple, M.A., Mason, H.E., Snider, J.L., Reynolds III, J.E., El Gabaly, F., Sugar, J.D., Spataru, C.D. and Zhou, X., 2021. Defying Thermodynamics: Stabilization of Alane Within Covalent Triazine Frameworks for Reversible Hydrogen Storage. Angewandte Chemie.
• Kim, K., Park, D., Jung, H.G., Chung, K.Y., Shim, J.H., Wood, B.C. and Yu, S., 2021. Material Design Strategy for Halide Solid Electrolytes Li3MX6 (X= Cl, Br, and I) for All-Solid-State High-Voltage Li-Ion Batteries. Chemistry of Materials.
• Kim, D., Koh, J., Kang, S., Heo, T.W., Wood, B.C., Cho, E.S. and Han, S.M., 2021. Chemomechanical effect of reduced graphene oxide encapsulation on hydrogen storage performance of Pd nanoparticles. Journal of Materials Chemistry A, 9(19), pp.11641-11650.
• Park, D., Kim, K., Chun, G.H., Wood, B.C., Shim, J.H. and Yu, S., 2021. Materials design of sodium chloride solid electrolytes Na 3 MCl 6 for all-solid-state sodium-ion batteries. Journal of Materials Chemistry A, 9(40), pp.23037-23045.
• Koshy, D.M., Akhade, S.A., Shugar, A., Abiose, K., Shi, J., Liang, S., Oakdale, J.S., Weitzner, S.E., Varley, J.B., Duoss, E.B. and Baker, S.E., 2021. Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H2 Evolution Rates during Electrochemical CO2 Reduction. Journal of the American Chemical Society, 143(36), pp.14712-14725.
• Quashie, E.E., Andrade, X. and Correa, A.A., 2021. Directional dependency of electronic stopping in nickel, projectile’s excited charge state and momentum transfer. The European Physical Journal D, 75(11), pp.1-12.
• Kohanoff, J., Correa, A.A., Gribakin, G., Johnston, C. and Saúl, A., 2021. Radioactive decay of $$\mathrm {{}^{90} Sr} $$90 Sr in cement: a non-equilibrium first-principles investigation. The European Physical Journal D, 75(9), pp.1-9.
• Wu, C.J., Myint, P.C., Pask, J.E., Prisbrey, C.J., Correa, A.A., Suryanarayana, P. and Varley, J.B., 2021. Development of a multiphase beryllium equation of state and physics-based variations. The Journal of Physical Chemistry A, 125(7), pp.1610-1636.
• Weitzner, S.E., Akhade, S.A., Kashi, A.R., Qi, Z., Buckley, A.K., Huo, Z., Ma, S., Biener, M., Wood, B.C., Kuhl, K.P. and Varley, J.B., 2021. Evaluating the stability and activity of dilute Cu-based alloys for electrochemical CO2 reduction. The Journal of Chemical Physics, 155(11), p.114702.
• Koshy, D.M., Akhade, S.A., Shugar, A., Abiose, K., Shi, J., Liang, S., Oakdale, J.S., Weitzner, S.E., Varley, J.B., Duoss, E.B. and Baker, S.E., 2021. Chemical Modifications of Ag Catalyst Surfaces with Imidazolium Ionomers Modulate H2 Evolution Rates during Electrochemical CO2 Reduction. Journal of the American Chemical Society, 143(36), pp.14712-14725.
• Roychoudhury, Subhayan, Zengqing Zhuo, Ruimin Qiao, Liwen Wan, Yufeng Liang, Feng Pan, Yi-de Chuang, David Prendergast, and Wanli Yang. Controlled Experiments and Optimized Theory of Absorption Spectra of Li Metal and Salts. ACS applied materials & interfaces 13, no. 38 (2021): 45488-45495.
• Akhade, S.A., Jayathilake, B.S., Weitzner, S.E., Eshelman, H.V., Hamilton, J., Feaster, J.T., Wakerley, D.W., Wang, L., Lamaison, S., Lee, D.U. and Hahn, C., 2021. Electrolyte-guided design of electroreductive CO coupling on copper surfaces. ACS Applied Energy Materials, 4(8), pp.8201-8210.
• Wood, B.C., Varley, J.B., Kweon, K.E., Shea, P., Hall, A.T., Grieder, A., Ward, M., Aguirre, V.P., Rigling, D., Lopez Ventura, E. and Stancill, C., 2021. Paradigms of frustration in superionic solid electrolytes. Philosophical Transactions of the Royal Society A, 379(2211), p.20190467.
• Xu, X., Kweon, K.E., Keuleyan, S., Sawvel, A., Cho, E.J. and Orme, C., 2021. Rapid In Situ Ligand‐Exchange Process Used to Prepare 3D PbSe Nanocrystal Superlattice Infrared Photodetectors. Small, p.2101166.
• Goldman, N., Kweon, K.E., Sadigh, B., Heo, T.W., Lindsey, R.K., Pham, C.H., Fried, L.E., Aradi, B., Holliday, K., Jeffries, J.R. and Wood, B.C., 2021. Semi-Automated Creation of Density Functional Tight Binding Models through Leveraging Chebyshev Polynomial-Based Force Fields. Journal of Chemical Theory and Computation.
• Walkons, C., Jahandardoost, M., Friedlmeier, T.M., Hempel, W., Paetel, S., Nardone, M., Ursprung, B., Barnard, E.S., Kweon, K.E., Lordi, V. and Bansal, S., 2021. Behavior of Na and RbF‐Treated CdS/Cu (In, Ga) Se2 Solar Cells with Stress Testing under Heat, Light, and Junction Bias. physica status solidi (RRL)–Rapid Research Letters, 15(2), p.2000530.
• Hilleke, K.P., Ogitsu, T., Zhang, S. and Zurek, E., 2021. Structural motifs and bonding in two families of boron structures predicted at megabar pressures. Physical Review Materials, 5(5), p.053605.
• Whitley, H.D., Kemp, G.E., Yeamans, C.B., Walters, Z.B., Blue, B.E., Garbett, W.J., Schneider, M.B., Craxton, R.S., Garcia, E.M., McKenty, P.W. and Gatu-Johnson, M., 2021. Comparison of ablators for the polar direct drive exploding pusher platform. High Energy Density Physics, 38, p.100928.
• Gaillard, N., Septina, W., Varley, J., Ogitsu, T., Ohtaki, K.K., Ishii, H.A., Bradley, J.P., Muzzillo, C., Zhu, K., Babbe, F. and Cooper, J., 2021. Performance and limits of 2.0 eV bandgap CuInGaS 2 solar absorber integrated with CdS buffer on F: SnO 2 substrate for multijunction photovoltaic and photoelectrochemical water splitting devices. Materials Advances, 2(17), pp.5752-5763.
• Coppari, F., Smith, R.F., Wang, J., Millot, M., Kim, D., Rygg, J.R., Hamel, S., Eggert, J.H. and Duffy, T.S., 2021. Implications of the iron oxide phase transition on the interiors of rocky exoplanets. Nature Geoscience, 14(3), pp.121-126.
• V. Lordi and J. Nichol, Advances and opportunities in materials science for scalable quantum computing.  MRS Bulletin 46, 1 (2021).
• W. Chen, J. Gu, Q. Liu, M. Yang, C. Zhan, X. Zang, T. A. Pham, G. Liu, W. Zhang, D. Zhang, B. Dunn, Y. M. Wang, Two-dimensional quantum sheet films with sub-1.2 nm channels for ultra-high-rate electrochemical capacitance, Nature Nanotechnology (2021).
• T. J. Smart, H. Takenaka, T. A. Pham, L. Z. Tan, J. Z. Zhang, T. Ogitsu, and Y. Ping, Enhancing Defect Tolerance with Ligands at the Surface of Lead Halide Perovskites, J. Phys. Chem. Lett. 12, 6299 (2021).
• S. Sen-Britain, N. Keilbart, K. Kweon, T. A. Pham, C. Orme, B. C. Wood, A. J. Nelson, Transformations of Ti-5Al-5V-5Cr-3Mo powders due to recycling in laser powder bed fusion: A surface analytical approach, Appl. Surf. Sci. 564, 150433 (2021).
• D. I. Oyarzun, C. Zhan, M. R. Ceron, H. A. Kuo, S. A. Hawks, C. K. Loeb, F. Aydin, T. A. Pham, M. Stadermann, and P. G. Campbell, Unravelling the ion adsorption kinetics in microporous carbon electrodes: a multi-scale quantum-continuum simulation and experimental approach, ACS Appl. Mater. Interfaces 13, 23567 (2021).
• C. Zhan, Y. Sun, F. Aydin, M. Y. M. Wang, T. A. Pham, Confinement effects on the solvation structure of solvated alkali metal cations in the 1T-MoS2 channel: A first-principles study, J. Chem. Phys. 154, 164706 (2021).
• F. Aydin, A. Moradzadeh, C. Bilodeau, E. Y. Lau, E. Schwegler, N. R. Aluru, and T. A. Pham, Ion Solvation and Transport in Narrow Carbon Nanotubes: Effects of Polarizability, Cation-pi Interaction and Confinement, J. Chem. Theory Comput. 17, 1596 (2021).
• G. Zeng, T. A. Pham, S. Vanka, G. Liu, C. Song, J. K. Cooper, Z. Mi, T. Ogitsu, and F. M. Toma, Development of a photoelectrochemically self-improving Si/GaN photocathode for efficient and durable H2 production, Nature Materials 20, 1130 (2021).
• S. F. Buchsbaum, M. L. Jue, A. Sawvel, C. Chen, E. R. Meshot, S. J. Park, M. Wood, K. J. Wu, C. L. Bilodeau, F. Aydin, T. A. Pham, E. Y. Lau, F. Fornasiero, Fast Permeation of Small Ions in Carbon Nanotubes, Advanced Science 8, 2001802 (2021).

2020:

• Zimmermann, C., Verhoeven, E.F., Frodason, Y.K., Weiser, P.M., Varley, J.B. and Vines, L., 2020. Formation and control of the center in implanted β-GaO by reverse-bias and zero-bias annealing. Journal of Physics D: Applied Physics, 53(46), p.464001.
• Zimmermann, C., Rønning, V., Frodason, Y.K., Bobal, V., Vines, L. and Varley, J.B., 2020. Primary intrinsic defects and their charge transition levels in β–Ga 2 O 3. Physical Review Materials, 4(7), p.074605.
• Zimmermann, C., Frodason, Y.K., Rønning, V., Varley, J.B. and Vines, L., 2020. Combining steady-state photo-capacitance spectra with first-principles calculations: the case of Fe and Ti in β-Ga2O3. New Journal of Physics, 22(6), p.063033.
• Ha, V.A., Karasulu, B., Maezono, R., Brunin, G., Varley, J.B., Rignanese, G.M., Monserrat, B. and Hautier, G., 2020. Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling. Physical Review Materials, 4(6), p.065401.
• Swallow, J.E., Vorwerk, C., Mazzolini, P., Vogt, P., Bierwagen, O., Karg, A., Eickhoff, M., Schörmann, J., Wagner, M.R., Roberts, J.W. and Chalker, P.R., 2020. Influence of polymorphism on the electronic structure of Ga2O3. Chemistry of Materials, 32(19), pp.8460-8470.
• Karjalainen, A., Prozheeva, V., Simula, K., Makkonen, I., Callewaert, V., Varley, J.B. and Tuomisto, F., 2020. Split Ga vacancies and the unusually strong anisotropy of positron annihilation spectra in β− Ga 2 O 3. Physical Review B, 102(19), p.195207.
• Liu, Y.S., Ray, K.G., Jørgensen, M., Mattox, T.M., Cowgill, D.F., Eshelman, H.V., Sawvel, A.M., Snider, J.L., York, W., Wijeratne, P. and Pham, A.L., 2020. Nanoscale Mg–B via Surfactant Ball Milling of MgB2: Morphology, composition, and improved hydrogen storage properties. The Journal of Physical Chemistry C, 124(39), pp.21761-21771.
• Jørgensen, M., Shea, P.T., Tomich, A.W., Varley, J.B., Bercx, M., Lovera, S., Cerny, R., Zhou, W., Udovic, T.J., Lavallo, V. and Jensen, T.R., 2020. Understanding superionic conductivity in lithium and sodium salts of weakly coordinating closo-hexahalocarbaborate anions. Chemistry of Materials, 32(4), pp.1475-1487.
• Kou, T., Wang, S., Shi, R., Zhang, T., Chiovoloni, S., Lu, J.Q., Chen, W., Worsley, M.A., Wood, B.C., Baker, S.E. and Duoss, E.B., 2020. Periodic Porous 3D Electrodes Mitigate Gas Bubble Traffic during Alkaline Water Electrolysis at High Current Densities. Advanced Energy Materials, 10(46), p.2002955.
• Shi, R., Heo, T.W., Wood, B.C. and Wang, Y., 2020. Critical nuclei at hetero-phase interfaces. Acta Materialia, 200, pp.510-525.
• Spataru, C.D., Heo, T.W., Wood, B.C., Stavila, V., Kang, S., Allendorf, M.D. and Zhou, X.W., 2020. Statistically averaged molecular dynamics simulations of hydrogen diffusion in magnesium and magnesium hydrides. Physical Review Materials, 4(10), p.105401.
• Akhade, S.A., Singh, N., Gutiérrez, O.Y., Lopez-Ruiz, J., Wang, H., Holladay, J.D., Liu, Y., Karkamkar, A., Weber, R.S., Padmaperuma, A.B. and Lee, M.S., 2020. Electrocatalytic hydrogenation of biomass-derived organics: a review. Chemical Reviews, 120(20), pp.11370-11419.
• Yang, G., Akhade, S.A., Chen, X., Liu, Y., Lee, M.S., Glezakou, V.A., Rousseau, R. and Lercher, J.A., 2020. Corrigendum: The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase. Angewandte Chemie International Edition, 59(32), pp.13149-13149.
• Yuk, S.F., Lee, M.S., Akhade, S.A., Nguyen, M.T., Glezakou, V.A. and Rousseau, R., 2020. First-principle investigation on catalytic hydrogenation of benzaldehyde over Pt-group metals. Catalysis Today.
• Dagle, V.L., Winkelman, A.D., Jaegers, N.R., Saavedra-Lopez, J., Hu, J., Engelhard, M.H., Habas, S.E., Akhade, S.A., Kovarik, L., Glezakou, V.A. and Rousseau, R., 2020. Single-step conversion of ethanol to n-butene over Ag-ZrO2/SiO2 catalysts. ACS Catalysis, 10(18), pp.10602-10613.
• Nguyen, M.T., Akhade, S.A., Cantu, D.C., Lee, M.S., Glezakou, V.A. and Rousseau, R., 2020. Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111). Catalysis Today, 350, pp.39-46.
• Akhade, S.A., Winkelman, A., Dagle, V.L., Kovarik, L., Yuk, S.F., Lee, M.S., Zhang, J., Padmaperuma, A.B., Dagle, R.A., Glezakou, V.A. and Wang, Y., 2020. Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts. Journal of Catalysis, 386, pp.30-38.
• Grabowski, P.E., Hansen, S.B., Murillo, M.S., Stanton, L.G., Graziani, F.R., Zylstra, A.B., Baalrud, S.D., Arnault, P., Baczewski, A.D., Benedict, L.X. and Blancard, C., 2020. Review of the first charged-particle transport coefficient comparison workshop. High Energy Density Physics, 37, p.100905.
• Quashie, E.E., Ullah, R., Andrade, X. and Correa, A.A., 2020. Effect of chemical disorder on the electronic stopping of solid solution alloys. Acta Materialia, 196, pp.576-583.
• Swift, D.C., Bethkenhagen, M., Correa, A.A., Lockard, T., Hamel, S., Benedict, L.X., Sterne, P.A. and Bennett, B.I., 2020. High-temperature ion-thermal behavior from average-atom calculations. Physical Review E, 101(5), p.053201.
• Tancogne-Dejean, N., Oliveira, M.J., Andrade, X., Appel, H., Borca, C.H., Le Breton, G., Buchholz, F., Castro, A., Corni, S., Correa, A.A. and De Giovannini, U., 2020. Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems. The Journal of chemical physics, 152(12), p.124119.
• Schneemann, A., Wan, L.F., Lipton, A.S., Liu, Y.S., Snider, J.L., Baker, A.A., Sugar, J.D., Spataru, C.D., Guo, J., Autrey, T.S., Jørgensen, M., Wood, B.C., Allendorf, M.D., and Stavila, V., 2020. Nanoconfinement of molecular magnesium borohydride captured in a bipyridine-functionalized metal–organic framework. ACS nano, 14(8), pp.10294-10304.
• Wang, S., Kou, T., Varley, J.B., Akhade, S.A., Weitzner, S.E., Baker, S.E., Duoss, E.B. and Li, Y., 2020. Cu2O/CuS Nanocomposites Show Excellent Selectivity and Stability for Formate Generation via Electrochemical Reduction of Carbon Dioxide. ACS Materials Letters, 3(1), pp.100-109.
• Weitzner, S.E., Akhade, S.A., Varley, J.B., Wood, B.C., Otani, M., Baker, S.E. and Duoss, E.B., 2020. Toward engineering of solution microenvironments for the CO2 reduction reaction: Unraveling pH and voltage effects from a combined density-functional–continuum theory. The journal of physical chemistry letters, 11(10), pp.4113-4118.
• Nardone, M., Walkons, C., Paetel, S., Friedlmeier, T.M., Kweon, K.E., Lordi, V. and Bansal, S., 2020, June. CIGS Device Models with Variations of Buffer Layer, Alkali Content, and Oxidation. In 2020 47th IEEE Photovoltaic Specialists Conference (PVSC) (pp. 0508-0514). IEEE.
• Zhang, S., Marshall, M.C., Yang, L.H., Sterne, P.A., Militzer, B., Däne, M., Gaffney, J.A., Shamp, A., Ogitsu, T., Caspersen, K. and Lazicki, A.E., 2020. Benchmarking boron carbide equation of state using computation and experiment. Physical Review E, 102(5), p.053203.
• Zhang, S., Whitley, H.D. and Ogitsu, T., 2020. Phase transformation in boron under shock compression. Solid State Sciences, 108, p.106376.
• Fernandez-Pañella, A., Ogitsu, T., Engelhorn, K., Correa, A.A., Barbrel, B., Hamel, S., Prendergast, D.G., Pemmaraju, D., Beckwith, M.A., Bae, L.J. and Lee, J.W., 2020. Reduction of electron-phonon coupling in warm dense iron. Physical Review B, 101(18), p.184309.
• Sharan, A., Sabino, F.P., Janotti, A., Gaillard, N., Ogitsu, T. and Varley, J.B., 2020. Assessing the roles of Cu-and Ag-deficient layers in chalcopyrite-based solar cells through first principles calculations. Journal of Applied Physics, 127(6), p.065303.
• Millot, M., Sterne, P.A., Eggert, J.H., Hamel, S., Marshall, M.C. and Celliers, P.M., 2020. High-precision shock equation of state measurements for metallic fluid carbon between 15 and 20 Mbar. Physics of Plasmas, 27(10), p.102711.
• Kritcher, A.L., Swift, D.C., Döppner, T., Bachmann, B., Benedict, L.X., Collins, G.W., DuBois, J.L., Elsner, F., Fontaine, G., Gaffney, J.A. and Hamel, S., 2020. A measurement of the equation of state of carbon envelopes of white dwarfs. Nature, 584(7819), pp.51-54.
• Sharma, A., Hamel, S., Bethkenhagen, M., Pask, J.E. and Suryanarayana, P., 2020. Real-space formulation of the stress tensor for O (N) density functional theory: Application to high temperature calculations. The Journal of Chemical Physics, 153(3), p.034112.
• Swift, D.C., Bethkenhagen, M., Correa, A.A., Lockard, T., Hamel, S., Benedict, L.X., Sterne, P.A. and Bennett, B.I., 2020. High-temperature ion-thermal behavior from average-atom calculations. Physical Review E, 101(5), p.053201.
• Millot, M., Zhang, S., Fratanduono, D.E., Coppari, F., Hamel, S., Militzer, B., Simonova, D., Shcheka, S., Dubrovinskaia, N., Dubrovinsky, L. and Eggert, J.H., 2020. Recreating giants impacts in the laboratory: Shock compression of bridgmanite to 14 mbar. Geophysical Research Letters, 47(4), p.e2019GL085476.
• C.E. Kim, K.G. Ray, and V. Lordi, Density-functional theory study of the Al/AlO_x/Al tunnel junction .  Journal of Applied Physics 128, 155102 (2020). Invited, Featured Article, Cover Article
• T.A. Pham, M.T. Ong, K.E. Kweon, A. Samanta, V. Lordi, and J.E. Pask, Intercalation of Lithium into Graphite: Insights from First-Principles Simulations.  Journal of Physical Chemistry C 124(40), 21985-21992 (2020).
• J.B. Varley, A. Perron, V. Lordi, D. Wickramaratne, and J.L. Lyons, Prospects for n-type doping of (Al_xGa_1−x)₂O₃ alloys.  Applied Physics Letters 116, 172104 (2020). Fast Track, Editor's Pick
• C.J.K. Richardson, V. Lordi, S. Misra, and J. Shabani, Materials Science for Quantum Information Science and Technology.  MRS Bulletin 45(6), 485 (2020).
• X. Zhou, Z. Wang, R. Epsztein, C. Zhan, W. Li, J. Fortner, T.A. Pham, J. Kim, and M. Elimelech, Intra-pore Energy Barriers Govern the Selectivity of Desalination Membranes, Science Advances 6, eabd9045 (2020).
• F. Aydin, M. Cerón, S. A. Hawks, D. I. Oyarzun, C. Zhan, T.A. Pham, M. Stadermann, and P. Campbell, Selectivity of Nitrate and Chloride Ions in Microporous Carbons: The Role of Anisotropic Hydration and Applied Potentials, Nanoscale 12, 20292 (2020).
• Y. Li, Z. Li, F. Aydin, J. Quan, X. Chen, Y. Yao, C. Zhan, Y. Chen, T.A. Pham, and A. Noy, Water-Ion Permselectivity of Narrow Diameter Carbon Nanotubes, Science Advances 6, 38, eaba9966 (2020).
• C. Zhan, F. Aydin, E. Schwegler, A. Noy, and T.A. Pham, Understanding Cation Selectivity in Carbon Nanopores with Hybrid First-Principles/Continuum Simulations: Implications for Water Desalination and Separation Technologies, ACS Appl. Nano Mater. 3, 9740 (2020).
• M. Cerón, F. Aydin, S. A. Hawks, D. I. Oyarzun, C. K. Loeb, A. Deinhart, C. Zhan, T.A. Pham, M. Stadermann, and P. Campbell, Cation Selectivity in Capacitive Deionization: Elucidating the Role of Pore Size, Electrode Potential and Ion Dehydration, ACS Appl. Mater. Interfaces 12, 42644 (2020).
• T.A. Pham, R. M. Coulthard, M. Zobel, A. Maiti, S. F. Buchsbaum, C. Loeb, P. G. Campbell, D. L. Plata, B. C. Wood, F. Fornasiero, and E. R. Meshot, Structural Anomalies and Electronic Properties of an Ionic Liquid under Nanoscale Confinement, J. Phys. Chem. Lett. 11, 6150 (2020).
• Z. Li, Y. Li, Y. Yao, F. Aydin, C. Zhan, Y. Chen, M. Elimelech, T.A. Pham, and A. Noy, Strong differential monovalent anion selectivity in narrow diameter carbon nanotube porins, ACS Nano, 14, 6269 (2020).
• J. W. Polster, E. T. Acar, F. Aydin, C. Zhan, T. A. Pham, and Z. S. Siwy, Gating of Hydrophobic Nanopores with Large Anions.  ACS Nano 14, 4306 (2020).
• V. Rozsa, T. A. Pham, and G. Galli, Molecular polarizabilities as fingerprints of perturbations to water by ions and confinement.  J. Chem. Phys. 152, 124501 (2020).
• Muad Saleh, Joel B Varley, Jani Jesenovec, Arkka Bhattacharyya, Sriram Krishnamoorthy, Santosh Swain, Kelvin G Lynn, Degenerate doping in β-Ga2O3 single crystals through Hf-doping.  Semiconductor Science and Technology 35, 04LT01 (2020).
• Brandon C. Wood, Tae Wook Heo, ShinYoung Kang, Liwen F. Wan, and Sichi Li, Beyond idealized models of nanoscale metal hydrides for hydrogen storage.  Ind. Eng. Chem. Res. 59, 5786 (2020).
• X. Zhang, T. A. Pham, T. Ogitsu, B. C. Wood, and S. Ptasinskas, Modulation of Surface Bonding Topology: Oxygen Bridges on OH-Terminated InP (001).  J. Phys. Chem. C, 124, 3196 (2020).
• F. Aydin, C. Zhan, C. Ritt, R. Epsztein, M. Elimelech, E. Schwegler, and T. A. Pham, Similarities and differences between potassium and ammonium ions in liquid water: a first-principles study.  Phys. Chem. Chem. Phys. 22, 2540 (2020).
• Marco Nardone, Yasas Patikirige, Kyoung E Kweon, Curtis Walkons, Theresa Magorian Friedlmeier, Joel B Varley, Vincenzo Lordi, Shubhra Bansal, Quantifying Large Lattice Relaxations in Photovoltaic Devices.  Phys. Rev. Applied 13, 024025 (2020).
• V. Lordi, Delving into dynamic effects.  Nature Chemistry 12, 225-226(2020).
• Mathias Jørgensen, Patrick T. Shea, Anton W. Tomich, Joel B. Varley, Marnik Bercx, Sergio Lovera, Radovan Černý, Wei Zhou, Terrence J. Udovic, Vincent Lavallo, Torben R. Jensen, Brandon C. Wood, Vitalie Stavila, Understanding Superionic Conductivity in Lithium and Sodium Salts of Weakly Coordinating Closo-Hexahalocarbaborate Anions.  Chem. Mater. 2020, 32, 4, 1475-1487.
• Sohee Jeong, Tae Wook Heo, Julia Oktawiec, Rongpei Shi, ShinYoung Kang, James L. White, Andreas Schneemann, Edmond W. Zaia, Liwen F. Wan, Keith G. Ray, Yi-Sheng Liu, Vitalie Stavila, Jinghua Guo, Jeffrey R. Long, Brandon C. Wood, Jeffrey J. Urban, A Mechanistic Analysis of Phase Evolution and Hydrogen Storage Behavior in Nanocrystalline Mg(BH4)2 within Reduced Graphene Oxide.  ACS Nano 2020, 14, 2, 1745-1756.
• Hayley R. Petras, Sai Kumar Ramadugu, Fionn D. Malone, James J. Shepherd, Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Energies for ab Initio Hamiltonians in a Finite Basis Set.  . Chem. Theory Comput. 2020, 16, 2, 1029-1038.
• YK Frodason, KM Johansen, L Vines, JB Varley, Self-trapped hole and impurity-related broad luminescence in β-Ga2O3.  Journal of Applied Physics 127 (7), 075701.
• Christian Zimmermann, Ymir Kalmann Frodason, Abraham Willem Barnard, Joel Basile Varley, Klaus Irmscher, Zbigniew Galazka, Antti Karjalainen, Walter Ernst Meyer, Francois Danie Auret, Lasse Vines, Ti-and Fe-related charge transition levels in β-Ga2O3.  Appl. Phys. Lett. 116, 072101 (2020).
• A Sharan, FP Sabino, A Janotti, N Gaillard, T Ogitsu, JB Varley, Assessing the roles of Cu-and Ag-deficient layers in chalcopyrite-based solar cells through first principles calculations.  Journal of Applied Physics DIS2020, 065303 (2020).

2019:

• Nicolas Gaillard, Dixit Prasher, Marina Chong, Alexander Deangelis, Kimberly Horsley, Hope A. Ishii, John P. Bradley, Joel Varley, Tadashi Ogitsu, Wide-Bandgap Cu(In,Ga)S2 Photocathodes Integrated on Transparent Conductive F:SnO2 Substrates for Chalcopyrite-Based Water Splitting Tandem Devices.  ACS Appl. Energy Mater. 2019, 2, 8, 5515-5524.
• James L. White, Andrew J. E. Rowberg, Liwen F. Wan, ShinYoung Kang, Tadashi Ogitsu, Robert D. Kolasinski, Josh A. Whaley, Alexander A. Baker, Jonathan R. I. Lee, Yi-Sheng Liu, Lena Trotochaud, Jinghua Guo, Vitalie Stavila, David Prendergast, Hendrik Bluhm, Mark D. Allendorf, Brandon C. Wood, Farid El Gabaly, Identifying the Role of Dynamic Surface Hydroxides in the Dehydrogenation of Ti-Doped NaAlH4.  ACS Appl. Mater. Interfaces 2019, 11, 5, 4930-4941.
• Y.-S.Liu, L.E.Klebanoff, P.Wijeratne, D.F.Cowgill, V.Stavila, T.W.Heo, S.Kangm, A.A.Baker, J.R.I.Lee, T.M.Mattox, K.G.Ray, J.D.Sugar, B.C.Wood, Investigating possible kinetic limitations to MgB2 hydrogenation.  International Journal of Hydrogen Energy 44.59 (2019): 31239-31256.
• Tae Wook Heo, Brandon C. Wood, On Thermodynamic and Kinetic Mechanisms for Stabilizing Surface Solid Solutions.  ACS Appl. Mater. Interfaces 2019, 11, 51, 48487-48496.
• ShinYoung Kang, Tae Wook Heo, Mark D. Allendorf, Brandon C. Wood, Morphology‐Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First‐Principles Calculations.  ChemPhysChem 20.10 (2019): 1340-1347.
• Xiaowang Zhou, Shinyoung Kang, Tae Wook Heo, Brandon C. Wood, Vitalie Stavila, Mark D. Allendorf, An Analytical Bond Order Potential for Mg−H Systems.  ChemPhysChem 20.10 (2019): 1404-1411.
• Liwen F. Wan, Eun Seon Cho, Tomas Marangoni, Patrick Shea, ShinYoung Kang, Cameron Rogers, Edmond Zaia, Ryan R. Cloke, Brandon C. Wood, Felix R. Fischer, Jeffrey J. Urban, David Prendergast, Edge-Functionalized Graphene Nanoribbon Encapsulation To Enhance Stability and Control Kinetics of Hydrogen Storage Materials.  Chem. Mater. 2019, 31, 8, 2960-2970.
• Crystal Noel, Maya Berlin-Udi, Clemens Matthiesen, Jessica Yu, Yi Zhou, Vincenzo Lordi, and Hartmut Häffner, Electric-field noise from thermally activated fluctuators in a surface ion trap.  Phys. Rev. A 99, 063427 (2019).
• Keith G Ray, Brenda M Rubenstein, Wenze Gu and Vincenzo Lordi, van der Waals-corrected density functional study of electric field noise heating in ion traps caused by electrode surface adsorbates.  New Journal of Physics 21.5 (2019): 053043.
• Xiaoqing He, Peter Ercius, Joel Varley, Jeff Bailey, Geordie Zapalac, Tim Nagle, Dmitry Poplavskyy, Neil Mackie, Atiye Bayman, Vincenzo Lordi, Angus Rockett, The role of oxygen doping on elemental intermixing at the PVD‐CdS/Cu (InGa)Se2 heterojunction .  Progress in Photovoltaics: research and applications 27.3 (2019): 255-263.
• James S. Spencer, Nick S. Blunt, Seonghoon Choi, Jiří Etrych, Maria-Andreea Filip, W. M. C. Foulkes, Ruth S. T. Franklin, Will J. Handley, Fionn D. Malone, Verena A. Neufeld, Roberto Di Remigio, Thomas W. Rogers, Charles J. C. Scott, James J. Shepherd, William A. Vigor, Joseph Weston, RuQing Xu, Alex J. W. Thom, The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up.  J. Chem. Theory Comput. 2019, 15, 3, 1728-1742.
• A. Tamm, M. Caro, A. Caro, and A. A. Correa, Role of electrons in collision cascades in solids. II. Molecular dynamics.  Phys. Rev. B 99, 174302 (2019).
• A. Tamm, M. Caro, A. Caro, and A. A. Correa, Role of electrons in collision cascades in solids. I. Dissipative model.  Phys. Rev. B 99, 174301 (2019).
• Andrea E. Sand, Rafi Ullah, Alfredo A. Correa, Heavy ion ranges from first-principles electron dynamics.  npj Computational Materials volume 5, 43 (2019).
• Joonho Lee, Fionn D. Malone, and Miguel A. Morales, An auxiliary-Field quantum Monte Carlo perspective on the ground state of the dense uniform electron gas: An investigation with Hartree-Fock trial wavefunctions.  J. Chem. Phys. 151, 064122 (2019).
• Giovanni Rillo, Miguel A. Morales, David M. Ceperley, and Carlo Pierleoni, Optical properties of high-pressure fluid hydrogen across molecular dissociation.  Proceedings of the National Academy of Sciences 116.20 (2019): 9770-9774.
• Edgar Josué Landinez Borda, John Gomez, and Miguel A. Morales Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo.  J. Chem. Phys. 150, 074105 (2019).
• Jared M. Johnson, Zhen Chen, Joel B. Varley, Christine M. Jackson, Esmat Farzana, Zeng Zhang, Aaron R. Arehart, Hsien-Lien Huang, Arda Genc, Steven A. Ringel, Chris G. Van de Walle, David A. Muller, and Jinwoo Hwang, Unusual Formation of Point-Defect Complexes in the Ultrawide-Band-Gap Semiconductor β−Ga2O3.  Phys. Rev. X 9, 041027 (2019).
• Suman Bhandari, M. E. Zvanut, and J. B. Varley, Optical absorption of Fe in doped Ga2O3.  Journal of Applied Physics 126, 165703 (2019).
• Praneeth Ranga, Ashwin Rishinaramangalam, Joel Varley, Arkka Bhattacharyya, Daniel Feezell and Sriram Krishnamoorthy, Si-doped β-(Al0.26Ga0.74)2O3 thin films and heterostructures grown by metalorganic vapor-phase epitaxy.  Applied Physics Express 12.11 (2019): 111004.
• Intuon Chatratin, Fernando P. Sabino, Pakpoom Reunchan, Sukit Limpijumnong, Joel B. Varley, Chris G. Van de Walle, and Anderson Janotti, Role of point defects in the electrical and optical properties of In2O.  Phys. Rev. Materials 3, 074604 (2019).
• Wei Chen, Janine George, Joel B. Varley, Gian-Marco Rignanese, and Geoffroy Hautier, High-throughput computational discovery of In2Mn2O7as a high Curie temperature ferromagnetic semiconductorfor spintronics.  npj Computational Materials 5.1 (2019): 72.
• Muad Saleh, Arkka Bhattacharyya, Joel B. Varley, Santosh Swain, Jani Jesenovec, Sriram Krishnamoorthy and Kelvin Lynn, Electrical and optical properties of Zr doped β-Ga2O3 single crystals.  Applied Physics Express 12.8 (2019): 085502.
• J. E. N. Swallow, J. B. Varley, L. A. H. Jones, J. T. Gibbon, L. F. J. Piper, V. R. Dhanak, and T. D. Veal, Transition from electron accumulation to depletion at β-Ga2O3 surfaces: The role of hydrogen and the charge neutrality level.  APL Materials WBO2019, 022528 (2019).
• Hartwin Peelaers, John L. Lyons, Joel B. Varley, and Chris G. Van de Walle, Deep acceptors and their diffusion in Ga2O3.  APL Materials 7, 022519 (2019).
• M. E. Ingebrigtsen, A. Yu. Kuznetsov, B. G. Svensson, G. Alfieri, A. Mihaila, U. Badstübner, A. Perron, L. Vines, and J. B. Varley, Impact of proton irradiation on conductivity and deep level defects in β-Ga2O3.  APL Materials 7, 022510 (2019).
• Damian C. Swift, Thomas Lockard, Richard G. Kraus, Lorin X. Benedict, Philip A. Sterne, Mandy Bethkenhagen, Sebastien Hamel, and Bard I. Bennett, Atom-in-jellium equations of state in the high-energy-density regime. Phys. Rev. E 99, 063210 (2019).
• A. Fernandez-Pañella, M. Millot, D. E. Fratanduono, M. P. Desjarlais, S. Hamel, M. C. Marshall, D. J. Erskine, P. A. Sterne, S. Haan, T. R. Boehly, G. W. Collins, J. H. Eggert, and P. M. Celliers, Shock Compression of Liquid Deuterium up to 1 TPa. Phys. Rev. Lett. 122, 255702 (2019).
• Marius Millot, Federica Coppari, J. Ryan Rygg, J, Antonio Correa Barrios, Sebastien Hamel, Damian C. Swift & Jon H. Eggert, Nanosecond X-ray diffraction of shock-compressed superionic water ice. Nature 569, pages 251-255 (2019).
• Philip C. Myint, Eric L. Shi, Sebastien Hamel, Hyunchae Cynn, Zsolt Jenei, Magnus J. Lipp, William J. Evans, and Minta C. Akin, Two-phase equation of state for lithium fluoride. J. Chem. Phys. 150, 074506 (2019).
• X. Zhang, T. Ogitsu, B. C. Wood, T. A. Pham, and S. Ptasinskas, Oxidation-Induced Polymerization of InP Surface and Implications for Optoelectronic Applications, J. Phys. Chem. C, 123, 30893 (2019).
• S. Vanka, K. Sun, G. Zeng, T. A. Pham, F. Toma, T. Ogitsu, and Z. Mi, Long-Term Stability Studies of a Semiconductor Photoelectrode Protected by Gallium Nitride Nanostructures, J. Mater. Chem. A, 7, 27612 (2019).
• H. Zeng, V. F. Rozsa, N. X. Nie, J. Z. Zhang, T. A. Pham, G. Galli, and N. Dauphas, Ab Initio Calculation of Equilibrium Isotopic Fractionations of Potassium and Rubidium in Minerals and Aqueous Fluids, ACS Earth Space Chem. 3, 2601 (2019).
• C. Zhan, M. Cerón, S. Hawks, M. Otani, B. Wood, T. A. Pham, M. Stadermann, and P. Campbell, Specific Ion Effects at Graphitic Interfaces, Nature Communications, 10, 4858 (2019).
• T. Smart, T. A. Pham, Y. Ping, and T. Ogitsu, Optical Absorption Induced by Small Polaron Formation in Transition Metal Oxides-The Case of Co3O4, Phys. Rev. Mater 3, 102401 (R), (2019).
• M. Cerón, C. Zhan, P. Campbell, M. Freyman, C. Santoyo, L. Echegoyen, B. Wood, J. Biener, T. A. Pham and M. Biener, Integration of Fullerene Electron-Acceptors in 3D Graphene Networks: Enhanced Charge Transfer and Stability Through Molecular Design, ACS Appl. Mater. Interfaces, 11, 32 (2019).
• S. Hawks, M. Cerón, D. I. Oyarzun, T. A. Pham, C. Zhan, C. Loeb, D. Mew, A. Deinhart, B. C. Wood, J. Santiago, M. Stadermann, and P. Campbell, Using Ultramicroporous Carbon for the Selective Removal of Nitrate with Capacitive Deionization, Environ. Sci. Technol, 53, 10863 (2019).
• S. Faucher, N. Aluru, M. Bazant, D. Blankschtein, J. Cumings, M. Elimelech, J. T. Fourkas, H. Kulik, A. Majumdar, C. Martin, T. A. Pham, E. Schwegler, A. Noy, M. Reed, Z. Siwy, Y. Wang, and M. Strano, Critical Knowledge Gaps in Mass Transport Through Single-Digit Nanopores: A Review and Perspective, J. Phys. Chem. C, 123, 35 (2019) .
• T. A. Pham, Ab-initio simulations of liquid electrolytes for energy conversion and storage, Int. J. Quantum Chem., 119, e25795 (2019).
• Keith G Ray, Brenda M Rubenstein, Wenze Gu, and Vincenzo Lordi, van der Waals-corrected density functional study of electric field noise heating in ion traps caused by electrode surface adsorbates, New Journal of Physics 21, 053043 (2019).
• A. E. Sand, R. Ullah, and A. A. Correa,  Heavy Ion Ranges from First Principles Electron Dynamics, npj Comput. Mater., 5, 43 (2019)

2018:

• R. Ullah, E. Artacho, and A. A. Correa, Core Electrons in the Electronic Stopping of Heavy Ions, Phys. Rev. Lett., 121, 116401 (2018)
• ShinYoung Kang, Leonard E. Klebanoff, Alex A. Baker, Donald F. Cowgill, Vitalie Stavila, Jonathan R. I. Lee, Michael H. Nielsen, Keith G. Ray, Yisheng Liu, Brandon C. Wood, Assessing the reactivity of TiCl3 and TiF3 with hydrogen, International Journal of Hydrogen Energy 43, 14507 (2018).
• Wade A. Braunecker, Katherine E. Hurst, Keith G. Ray, Zbyslaw R. Owczarczyk, Madison B. Martinez, Noemi Leick, Amy Keuhlen, Alan Sellinger, and Justin C. Johnson, Phenyl/Perfluorophenyl Stacking Interactions Enhance Structural Order in Two-Dimensional Covalent Organic Frameworks, Crystal Growth & Design 18, 4160 (2018).
• R. H. Tunuguntla, Y. Zhang, R. Y. Henley, Yun-Chiao Yao, T. A. Pham, M. Wanunu, and A. Noy, Response to Comment on “Enhanced water permeability and tunable ion selectivity in subnanometer carbon nanotube porins”, Science 359 (6383), eaaq1241 (2018).
• C.-E. Kim, K.G. Ray, D.F. Bahr, and V. Lordi, Electronic structure and surface properties of MgB₂(0001) upon oxygen adsorption, Physical Review B 97, 195416 (2018).
• K.E. Kweon and V. Lordi, First principles study of the structural, electronic, and optical properties of Sn²⁺-doped ZnO-P₂O₅ Journal of Non-Crystalline Solids 492, 108 (2018).
• J.B. Varley, V. Lordi, T. Ogitsu, A. Deangelis, K. Horsley, and N. Gaillard, Hydrogen-induced Fermi-level pinning in chalcopyrite and kesterite solar absorbers from first-principles, Journal of Applied Physics, 123, 161408 (2018).
• Marius Millot, Sebastien Hamel, J. Ryan Rygg, Peter M. Celliers, Gilbert W. Collins, Federica Coppari, Dayne E. Fratanduono, Raymond Jeanloz, Damian C. Swift and Jon H. Eggert, Experimental evidence for superionic water ice using shock compression, Nature Physics (2018).
• A. Gaiduk, T. A. Pham, M. Govoni, F. Paesani and G. Galli, Electron Affinity of Liquid Water, Nature Communications 9, 247 (2018).
• T. A. Pham, X. Zhang, B. C. Wood, D. Prendergast, S. Ptasinska and T. Ogitsu, Integrating Ab Initio Simulations and X-ray Spectroscopy: Towards A Realistic Description of Oxidized Solid/Liquid Interfaces, J. Phys. Chem. Lett., 9, 194 (2018).
• M. Dmitrievska, P. Shea, K.E. Kweon, M. Bercx, J.B. Varley, W.S. Tang, A.V. Skripov, V. Stavila, T.J. Udovic, and B.C. Wood, Carbon incorporation and anion dynamics as synergistic drivers of ultrafast diffusion in superionic LiCB11H12 and NaCB11H12, Adv. Energy Mater., in press (2018).
• Shuai Zhang, Burkhard Militzer, Lorin Benedict, François Soubiran, Kevin Driver, Philip Sterne, Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas, J. Chem. Phys. 148, 102318 (2018).

2017:

• Liu, Y., Wu, J., Hackenberg, K.P., Zhang, J., Wang, Y.M., Yang, Y., Keyshar, K., Gu, J., Ogitsu, T., Vajtai, R., Lou, J., Ajayan, P., Wood, B., and Yakobson, B., Self-optimizing, highly surface-active layered metal dichalcogenide catalysts for hydrogen evolution, Nature Energy, 2(9), 17127 (2017).
• Tadashi Ogitsu, Vincenzo Lordi, Eric Schwegler, Michael Widom, Comment on “New Ground-State Crystal Structure of Elemental Boron”, Phys. Rev. Lett. 118, 159601 (2017).
• Keith G Ray, Leonard E Klebanoff, Jonathan RI Lee, Vitalie Stavila, Tae Wook Heo, Patrick Shea, Alexander A Baker, Shinyoung Kang, Michael Bagge-Hansen, Yi-Sheng Liu, James L White, Brandon C Wood, Elucidating the mechanism of MgB2 initial hydrogenation via a combined experimental-theoretical study, Phys. Chem. Chem. Phys., 2017, 19, 22646-22658.
• Brandon C Wood, Vitalie Stavila, Natchapol Poonyayant, Tae Wook Heo, Keith G Ray, Leonard E Klebanoff, Terrence J Udovic, Jonathan RI Lee, Natee Angboonpong, Joshua D Sugar, Pasit Pakawatpanurut, Nanointerface‐Driven Reversible Hydrogen Storage in the Nanoconfined Li-N-H System, Advanced Materials Interfaces 4 (3) (2017).
• Kyoung E Kweon, Joel B Varley, Patrick Shea, Nicole Adelstein, Prateek Mehta, Tae Wook Heo, Terrence J Udovic, Vitalie Stavila, Brandon C Wood, Structural, Chemical, and Dynamical Frustration: Origins of Superionic Conductivity in closo-Borate Solid Electrolytes, Chemistry of Materials 29 (21), 9142-9153.
• Eun Seon Cho, Anne M Ruminski, Yi‐Sheng Liu, Patrick T Shea, ShinYoung Kang, Edmond W Zaia, Jae Yeol Park, Yi‐De Chuang, Jong Min Yuk, Xiaowang Zhou, Tae Wook Heo, Jinghua Guo, Brandon C Wood, Jeffrey J Urban, Hierarchically Controlled Inside‐Out Doping of Mg Nanocomposites for Moderate Temperature Hydrogen Storage, Advanced Functional Materials 27 (47) (2017).
• ShinYoung Kang, Tadashi Ogitsu, Stanimir A Bonev, Tae Wook Heo, Mark D Allendorf, Brandon C Wood, Understanding Charge Transfer at Mg/MgH2 Interfaces for Hydrogen Storage , ECS Transactions 77 (10), 81-90 (2017).
• Joel B Varley, Amit Samanta, Vincenzo Lordi, Descriptor-Based Approach for the Prediction of Cation Vacancy Formation Energies and Transition Levels, The Journal of Physical Chemistry Letters 8 (20), 5059-5063 (2017).
• JL Lyons, JB Varley, D Steiauf, A Janotti, CG Van de Walle, First-principles characterization of native-defect-related optical transitions in ZnO, Journal of Applied Physics 122 (3), 035704 (2017).
• JB Varley, V Lordi, X He, A Rockett, Exploring Cd-Zn-O-S alloys for improved buffer layers in thin-film photovoltaics, Physical Review Materials 1 (2), 025403 (2017).
• Xiaoqing He, Tadas Paulauskas, Peter Ercius, Joel Varley, Jeff Bailey, Geordie Zapalac, Dmitry Poplavskyy, Neil Mackie, Atiye Bayman, David Spaulding, Robert Klie, Vincenzo Lordi, Angus Rockett, Cd doping at PVD-CdS/CuInGaSe2 heterojunctions, Solar Energy Materials and Solar Cells 164, 128-134 (2017).
• R Gul, UN Roy, GS Camarda, A Hossain, G Yang, P Vanier, V Lordi, J Varley, RB James, A comparison of point defects in Cd1−xZnxTe1−ySey crystals grown by Bridgman and traveling heater methods, Journal of Applied Physics 121 (12), 125705 (2017).
• Joel B Varley, Xiaoqing He, Angus Rockett, Vincenzo Lordi, Stability of Cd1–x Zn x O y S1–y Quaternary Alloys Assessed with First-Principles Calculations,ACS Applied Materials & Interfaces 9 (7), 5673-5677 (2017).
• Nicole Adelstein, Donghwa Lee, Jonathan L DuBois, Keith G Ray, Joel B Varley, Vincenzo Lordi, Magnetic stability of oxygen defects on the SiO2 surface, AIP Advances 7 (2), 025110 (2017).
• Simon Groth, Tobias Dornheim, Travis Sjostrom, Fionn D. Malone, W. M. C. Foulkes, and Michael Bonitz, Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions, Physical Review Letters 119, 135001 (2017).
• Joel B Varley, Anna Miglio, Viet-Anh Ha, Michiel J van Setten, Gian-Marco Rignanese, Geoffroy Hautier, High-Throughput Design of Non-oxide p-Type Transparent Conducting Materials: Data Mining, Search Strategy, and Identification of Boron Phosphide, Chem. Mater., 2017, 29 (6), pp 2568-2573.
• Mitchell T Ong, Harsh Bhatia, Attila G Gyulassy, Erik W Draeger, Valerio Pascucci, Peer-Timo Bremer, Vincenzo Lordi, John E Pask, Complex Ion Dynamics in Carbonate Lithium-Ion Battery Electrolytes, The Journal of Physical Chemistry C 121 (12), 6589-6595 (2017).
• T. A. Pham, K. E. Kweon, A. Samanta, V. Lordi and J. Pask, Solvation and Dynamics of Sodium and Potassium in the Ethylene Carbonate Electrolyte from Ab Initio Molecular Dynamics Simulations, J. Phys. Chem. C, 121, 21913 (2017).
• R. H. Tunuguntla, R. Y. Henley, Yun-Chiao Yao, T. A. Pham, M. Wanunu, and A. Noy, Enhanced Water Permeability and Tunable Ion Selectivity in Subnanometer Carbon Nanotube Porins, Science, 357, 792 (2017).
• T. A. Pham, M. Govoni, R. Seidel, S. Bradforth, E. Schwegler and G. Galli, Electronic Structure of Aqueous Solutions: Bridging the Gap Between Theory and Experiments, Science Advances, 3, e1603210 (2017).
• T. A. Pham, Y. Ping and G. Galli, Modeling Heterogeneous Interfaces for Solar Water Splitting, Nature Materials, 16, 401 (2017).
• Yang, Z.-Y.; Pribram-Jones, A.; Burke, K.; Ullrich, C.ADirect extraction of excitation energies from ensemble density-functional theory, Phys. Rev. Lett., 119, 033003 (2017).
• Kaufman, J.L.; Pomrehn, G.S.; Pribram-Jones, A.; Mahjoub, R.; Ferry, M.; Laws, K.J.; and Bassman, L.Stacking fault energies of nondilute binary alloys using special quasirandom structures, Phys. Rev. B 95, 094112 (2017).
• Aron-Dine, S.; Pomrehn, G.S.; Pribram-Jones, A.; Laws, K.J.; Bassman, L.First-principles investigation of structural and magnetic disorder in CuNiMnAl and CuNiMnSn Heusler alloys, Phys. Rev. B 95, 024108 (2017).
• Erik W.Draeger, Xavier Andrade, John A.Gunnels, Abhinav Bhatele, André Schleife, and Alfredo A.Correaa, Massively parallel first-principles simulation of electron dynamics in materials, Journal of Parallel and Distributed Computing 106 (2017): 205-214..
• Sabri F Elatresh, Weizhao Cai, NW Ashcroft, Roald Hoffmann, Shanti Deemyad, Stanimir A Bonev, Evidence from Fermi surface analysis for the low-temperature structure of lithium, Proceedings of the National Academy of Sciences (2017): 201701994.
• M. M. E. Cormier and S. A. Bonev, Polymerization of sodium-doped liquid nitrogen under pressure, Phys. Rev. B 96, 184104 (2017).
• A. Lazicki, R. A. London, F. Coppari, D. Erskine, H. D. Whitley, K. J. Caspersen, D. E. Fratanduono, M. A. Morales, P. M. Celliers, J. H. Eggert, M. Millot, D. C. Swift, G. W. Collins, S. O. Kucheyev, J. I. Castor, and J. Nilsen, Shock equation of state of 6LiH to 1.1 TPa, Phys. Rev. B 96, 134101 (2017).
• Caro, M., Correa, A. A., Artacho, E., and Caro, A., Stopping power beyond the adiabatic approximation,Sci Rep. 2017; 7: 2618.
• EE Quashie, BC Saha, X Andrade, AA Correa, Self-interaction effects on charge-transfer collisions,Phys. Rev. A 95, 042517 (2017).
• Benedict, L.X., Surh, M.P., Stanton, L.G., Scullard, C.R., Correa, A.A., Castor, J.I., Graziani, F.R., Collins, L.A., Čertík, O., Kress, J.D. and Murillo, M.S., Molecular dynamics studies of electron-ion temperature equilibration in hydrogen plasmas within the coupled-mode regime, Phys. Rev. E 95, 043202 (2017).
• Mandy Bethkenhagen, Edmund R Meyer, Sebastien Hamel, Nadine Nettelmann, Martin French, Ludwig Scheibe, Christopher Ticknor, Lee A Collins, Joel D Kress, Jonathan J Fortney, Ronald Redmer, Planetary Ices and the Linear Mixing Approximation,The Astrophysical Journal 848 (1), 67 (2017).
• Andrew Shamp, Eva Zurek, Tadashi Ogitsu, Dayne E Fratanduono, Sebastien Hamel, Properties of B4C in the shocked state for pressures up to 1.5 TPa, Physical Review B 95 (18), 184111 (2017).
• N Goldman, MA Morales, A First-Principles Study of Hydrogen Diffusivity and Dissociation on δ-Pu (100) and (111) Surfaces, The Journal of Physical Chemistry C 121 (33), 17950-17957 (2017).
• A Ames, D Ampleford, C Bourdon, R Bruni, K Kilaru, B Kozioziemski, M Pivovaroff, B Ramsey, S Romaine, J Vogel, C Walton, M Wu Characterization of multilayer coated replicated Wolter optics for imaging x-ray emission from pulsed power , Optics for EUV, X-Ray, and Gamma-Ray Astronomy VIII 10399, 103991X (2017).
• Shuai Zhang, Kevin P. Driver, François Soubiran, and Burkhard Militzer, First-principles equation of state and shock compression predictions of warm dense hydrocarbons, Phys. Rev. E 96, 013204 (2017).
• Shuai Zhang, Kevin P. Driver, François Soubiran, and Burkhard Militzer, Equation of state and shock compression of warm dense sodium-A first-principles study, J. Chem. Phys. 146, 074505 (2017).

2016:

• Pribram-Jones, A.; Grabowski, P.E.; Burke, K.Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem,Phys. Rev. Lett., 116, 233001 (2016).
• Smith, J.; Pribram-Jones, A.; Burke, K, Exact thermal density functional theory for a model system: Correlation components and accuracy for the zero-temperature exchange-correlation approximation,Phys. Rev. B, 93, 245131 (2016).
• Burke, K.; Smith, J.; Grabowski, P.E.; Pribram-Jones, A.Exact conditions on the temperature dependence of density functionals,Phys. Rev. B, 93, 195132 (2016).
• Pribram-Jones, A.; Burke, K, Connection formulas for thermal density functional theory, Phys. Rev. B, 93, 205140 (2016).
• M. M. Bourne, S. D. Clarke, N. Adamowicz, S. A. Pozzi, N. Zaitseva, and L. Carman, Neutron detection in a high-gamma field using solution-grown stilbene, Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 806 (2016): 348-355.
• A. N. Mabe, A. M.Glenn, L. Carman, N. Zaitseva, and S. A.Payne, Transparent plastic scintillators for neutron detection based on lithium salicylate, Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 806 (2016): 80-86.
• Fraboni, Beatrice, Alessandro Fraleoni‐Morgera, and Natalia Zaitseva, Ionizing Radiation Detectors Based on Solution-Grown Organic Single Crystals, Advanced Functional Materials 26.14 (2016): 2276-2291.
• L. A. Pickworth, J. Ayers, P. Bell, N. F. Brejnholt, J. G. Buscho, D. Bradley, T. Decker, S. Hau-Riege, J. Kilkenny, T. McCarville, T. Pardini, J. Vogel, C. Walton,
  The National Ignition Facility modular Kirkpatrick-Baez microscope, Review of Scientific Instruments 87 (11), 11E316 (2016).
• T. Braun, C. C. Walton, C. Dawedeit, M. M. Biener, S. H. Kim, T. M. Willey, X. Xiao, A. van Buuren, A. V. Hamza, J. Biener, In Situ Real-Time Radiographic Study of Thin Film Formation Inside Rotating Hollow Spheres, ACS Appl. Mater. Interfaces, 2016, 8 (4), pp 2600–2606.
• T. Pardini, J. Alameda, Y. Platonov, J. Robinson, R. Soufli, E. Spiller, C. Walton, and S. P. Hau-Riege , Aperiodic Mo/Si multilayers for hard x-rays , Optics Express 24, 18642-18648 (2016).
• R. C. Clay, III, M. Holzmann, D. M. Ceperley, and M. A. Morales, Benchmarking density functionals for hydrogen-helium mixtures with quantum Monte Carlo: Energetics, pressures, and forces, Phys. Rev. B 93, 035121 (2016).
• R. Nazarov, L. Shulenburger, M. Morales, and R. Q. Hood, Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids, Phys. Rev. B 93, 094111 (2016).
• Chia-Chen Chang, B. M. Rubenstein, and M. A. Morales, Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations, Phys. Rev. B 94, 235144 (2016).
• H. Bhatia, A.G. Gyulassy, V. Pascucci, M. Bremer, M.T. Ong, V. Lordi, E.W. Draeger, J.E. Pask, and P.-T. Bremer, Interactive exploration of atomic trajectories through relative-angle distribution and associated uncertainties , Proc. 2016 IEEE Pacific Visualization Symposium (PacificVis), Taipei, Tawain, Paper 1258, p. 120-127, (2016).
• S. K. Reddy, S. C. Straight, P. Bajaj, C. H. Pham, M. Riera, D. R. Moberg, M. A. Morales, C. Knight, A. W. Götz, and F. Paesani, On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice, The Journal of Chemical Physics 145, 194504 (2016).
• M. Holzmann, R. C. Clay, III, M. A. Morales, N. M. Tubman, D. M. Ceperley, and C. Pierleoni, Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids, Phys. Rev. B 94, 035126 (2016).
• C. Pierleoni, M. A. Morales, G. Rilloc, M. Holzmann, and D. M. Ceperley, Liquid–liquid phase transition in hydrogen by coupled electron–ion Monte Carlo simulations, Proceedings of the National Academy of Sciences 113.18 (2016): 4953-4957.
• A. Samanta, M. A. Morales, and E. Schwegler, Exploring the free energy surface using ab initio molecular dynamics, Journal of Chemical Physics 144, 164101 (2016).
• M. Ceriotti, W. Fang, P. G. Kusalik, R. H. McKenzie, A. Michaelides, M. A. Morales, and T. E. Markland, Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges, Chem. Rev., 2016, 116 (13), pp 7529-7550.
• D. E. Fratanduono, P. M. Celliers, D. G. Braun, P. A. Sterne, S. Hamel, A. Shamp, E. Zurek, K. J. Wu, A. E. Lazicki, M. Millot, and G. W. Collins, Equation of state, adiabatic sound speed, and Grüneisen coefficient of boron carbide along the principal Hugoniot to 700 GPa, Phys. Rev. B 94, 184107 (2016).
• N. Nettelmann, K. Wang, J. J. Fortney, S. Hamel, S. Yellamilli, M. Bethkenhagen and R. Redmer, Uranus evolution models with simple thermal boundary layers, Icarus 275 (2016): 107-116.
• X. Q. He, J. B. Varley, P. Ercius, T. Erikson, J. Bailey, G. Zapalac, D. Poplavskyy, N. Mackie, A. Bayman, V. Lordi, and A. Rockett,Intermixing and Formation of Cu-Rich Secondary Phases at Sputtered CdS/CuInGaSe₂ Heterojunctions, IEEE J. of Photovoltaics 6, 1308 (2016).
• K. E. Kweon, D. Åberg, and V. Lordi,First-principles study of atomic and electronic structures of 60° perfect and 30°/90° partial glide dislocations in CdTe, Physical Review B 93, 174109 (2016).
• J. B. Varley, V. Lordi, X. He, and A. Rockett,First principles calculations of point defect diffusion in CdS buffer layers: Implications for Cu(In,Ga)(Se,S)₂ and Cu₂ZnSn(Se,S)₄-based thin-film photovoltaics, Journal of Applied Physics 119, 025703 (2016).
• J. B. Varley, A. Janotti, C. G. Van de Walle, Defects in AlN as candidates for solid-state qubits, Physical Review B 93 (16), 161201 (2016).
• B. I. Cho, T. Ogitsu, K. Engelhorn, A. A. Correa, Y. Ping, J. W. Lee, L. J. Bae, D. Prendergast, R. W. Falcone and P. A. Heimann, Measurement of Electron-Ion Relaxation in Warm Dense Copper, Scientific reports, 6, 18843 (2016).
• A. Lim, W. M. C. Foulkes, A. P. Horsfield, D. R. Mason, A. Schleife, E. W. Draeger, and A. A. Correa, Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State, Phys. Rev. Lett. 116, 043201 (2016).
• V. Rizzi, T. N. Todorov, J. J. Kohanoff, and A. Correa, Electron-phonon thermalization in a scalable method for real-time quantum dynamics, Phys. Rev. B 93, 024306 (2016).
• A. Tamm, G. Samolyuk, A. Correa, M. Klintenberg, A. Aabloo, and A. Caro, Electron-phonon interaction within classical molecular dynamics, Phys. Rev. B 94, 024305 (2016).
• E. Quashie, B. Saha, A. Correa, Electronic band structure effects in the stopping of protons in copper, Phys. Rev. B 94, 155403 (2016).
• Y. Zhang, K. Jin, H. Xue, C. Lu, R. J. Olsen, L. K. Beland, M. W. Ullah, S. Zhao, H. Bei, D. S. Aidhy, G. D. Samolyuk, L. Wang, M. Caro, A. Caro, G. Malcolm Stocks, B. C. Larson, I. M. Robertson, A. Correa, and W. J. Weber, Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys, Journal of Materials Research 31, no. 16 (2016): 2363-2375.
• S. Elatresh, S. Bonev, E. Gregoryanz, and N. Ashcroft , Role of quantum ion dynamics in the melting of lithium, Physical Review B 94.10 (2016): 104107.
• T. Markovich, S. M. Blau, J. Parkhill, C. Kreisbeck, J. N. Sanders, X. Andrade, and A. Aspuru-Guzik, Accelerating the computation of bath spectral densities with super-resolution, Theoretical Chemistry Accounts 135 (9), 215 (2016).
• J. L. Fattebert, D. Osei-Kuffuor, E. W. Draeger, T. Ogitsu, W. D. Krauss, Modeling Dilute Solutions Using First-Principles Molecular Dynamics: Computing more than a Million Atoms with over a Million Cores, SC16: International Conference for High Performance Computing, Networking, Storage and Analysis, 12 (2016).
• T. A. Pham, T. Ogitsu, E. Y. Lau, and E. Schwegler, Structure and Dynamics of Aqueous Solutions from PBE-based First-Principles Molecular Dynamics Simulations, J. Chem. Phys, 145 (15), 154501 (2016).
• T. A. Pham, S. M. Mortuza, B. C. Wood, E. Y. Lau, T. Ogitsu, S. Buchsbaum, Z. S. Siwy, F. Fornasiero, and E. Schwegler, Salt Solutions in Carbon Nanotubes: The Role of Cation-pi Interactions, J. Phys. Chem. C. 120 (13), 7332-7338 (2016).
• N. Adelstein and B. C. Wood, Role of Dynamically Frustrated Bond Disorder in a Li+ Superionic Solid Electrolyte, Chem. Mater., 2016, 28 (20), pp 7218–7231.
• J. B. Varley , K. Kweon, P. Mehta, P. Shea, T. W. Heo, T. J. Udovic, V. Stavila, and B. C. Wood, Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics, ACS Energy Lett., 2017, 2 (1), pp 250–255.
• T.W. Heo, M. Tang, L.-Q. Chen, and B.C. Wood, Defects, entropy, and the stabilization of alternative phase boundaries in battery electrode particles, Advanced Energy Materials, 1501759 (2016)
• J. Ye, Y. An, E. Montalvo, P. Campbell, M. Worsley, I. Tran, Y. Liu, B.C. Wood, J. Biener, H. Jiang, M. Tang, Y.M. Wang, Solvent-directed solgel assembly of 3-dimensional graphene-tented metal oxides with strong disparities in synergistic lithium storage, J. Mater. Chem. A, in press (2016)
• Lau, E.Y., Berkowitz, M.L., Schwegler, E. Shock Wave-Induced Damage of a Protein by Void Collapse. Biophysical Journal 110, 147 (2016)
• A. Lim, W. M. C. Foulkes, A. P. Horsfield, D. R. Mason, A. Schleife, E. W. Draeger, and A. A. Correa, Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State. Phys. Rev. Lett. 116, 043201 (2016).

2015:

• N. Adelstein, C.S. Olson, and V. Lordi, Hole traps in sodium silicate: first-principles calculations of the mobility edge, Journal of Non-Crystalline Solids, 430, 9 (2015).
• W.I. Choi, B.C. Wood, E. Schwegler, and T. Ogitsu, Combinatorial search for high-activity hydrogen catalysts based on transition-metal-embedded graphitic carbons, Adv. Energy Mater. 5, 1501423 (2015)
• D.V. Esposito, J.B. Baxter, J. John, N.S. Lewis, T.P. Moffat, T. Ogitsu, G. O’Neil, T.A. Pham, A.A. Talin, J. Valazquez, B.C. Wood, Methods of photoelectrode characterization with high spatial and temporal resolution, Energy Environ. Sci. 8, 2863 (2015)
• D. Opalka, T. A. Pham, G. Galli and M. Sprik, Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First-Principles, J. Phys. Chem. B, 119, 9651 (2015)
• S. R. Qiu, B.C. Wood, P.R. Ehrmann, S.G. Demos, P.E. Miller, K.I. Schaffers, T.I. Suratwala, R. Brow, Origins of optical absorption characteristics of Cu²⁺ complexes in aqueous solutions, Phys. Chem. Chem. Phys. 17, 18857 (2015)
• Yang, C.-T., Wood, B.C., Bhethanabotla, V.R., Joseph, B. The effect of the morphology of supported subnanometer Pt clusters on the first and key step of CO₂ photoreduction. Phys. Chem. Chem. Phys. 17, 25379 (2015)
• Heo, T.W., Chen, L.-Q., Wood, B.C. Phase-field modeling of diffusional phase behaviors of solid surfaces: A case study of phase-separating Li_XFePO₄ electrode particles. Comp. Mater. Sci. 108, 323 (2015)
• Radin, M.D., Ogitsu, T., Otani, M., Biener, J., Wood, B.C. Capacitive charge storage at an electrified interface investigated via direct first-principles simulations. Phys. Rev. B 91, 125415 (2015)
• J. B. Varley, A. M. Conway, L. F. Voss, E. Swanberg, R. T. Graff, R. J. Nikolic, S. A. Payne, V. Lordi and A. J. Nelson, Effect of chlorination on the TlBr band edges for improved room temperature radiation detectors. Phys. Status Solidi B, 252 (6), 1266–1271 (2015).
• An, Y., Wood, B.C., Ye, J., Chiang, Y.-M., Wang, Y.M., Tang, M., Jiang, H. Mitigating mechanical failure of crystalline silicon electrodes for lithium batteries by morphological design. Phys. Chem. Chem. Phys. 17, 17718 (2015)
• Kumar, N., Radin, M.D., Wood, B.C., Ogitsu, T., Siegel, D.J. Surface-mediated solvent decomposition in Li-air batteries: Impact of peroxide and superoxide surface terminations. J. Phys. Chem. C 119, 9050 (2015)
• Bagge-Hansen, M., Wood, B.C., Ogitsu, T., Willey, T.M., Tran, I.C., Wittstock, A., Biener, M., Merrill, M., Worsley, M.A., Otani, M., Chuang, C.-H., Prendergast, D., Guo, J., Baumann, T.F., van Buuren, T., Biener, J., Lee, J.R.I. Potential-induced electronic structure changes in supercapacitor electrodes observed by in operando soft X-ray spectroscopy. Advanced Materials 27, 1512 (2015)
• Ye, J., Charnvanichborikarn, S., Worsley, M.A., Kucheyev, S.O., Wood, B.C., Wang, Y.M. Enhanced electrochemical performance of ion-beam-treated 3D graphene aerogels for lithium ion batteries. Carbon 85, 269 (2015)
• Choi, W.I., Wood, B.C., Schwegler, E. Ogitsu, T. Combinatorial Search for High-Activity Hydrogen Catalysts Based on Transition-Metal-Embedded Graphitic Carbons. Advanced Energy Materials 5, 1501423 (2015)
• J. Ye, M. T. Ong, T. W. Heo, P. G. Campbell, M. A. Worsley, Y. Liu, S. J. Shin, S. Charnvanichborikarn, M. J. Matthews, M. Bagge-Hansen, J. R. I. Lee, B. C. Wood, Y. M. Wang, Universal roles of hydrogen in electrochemical performance of graphene: High rate capacity and atomistic origins, Scientific Reports 5, 16190 (2015)
• J. Wang, M. T. Ong, T. B. Kouznetsova, J. M. Lenhardt, T. J. Martínez, S. L. Craig, Catch and Release: Reaction Dynamics from a Freed Tension Trapped Transition State, Journal of Organic Chemistry, DOI: 10.1021/acs.joc.5b01493 (2015)
• J. Wang, T. B. Kouznetsova, Z. Niu, M. T. Ong, H. M. Klukovich, A. L. Rheingold, T. J. Martínez, S. L. Craig, Inducing and Quantifying Forbidden Reactivity with Single Molecule Polymer Mechanochemistry, Nature Chemistry, 7, 323-327 (2015).

2014:

• Yang, C.-T., Wood, B.C., Bhethanabotla, V.R., Joseph, B. CO₂ adsorption on anatase TiO₂(101) surfaces in the presence of subnanometer Ag/Pt clusters: Implications for CO₂ photoreduction. J. Phys. Chem. C 118, 26236 (2014)
• Campbell, P.G., Merrill, M.D., Wood, B.C., Montalvo, E., Worsley, M.A., Baumann, T.F., Biener, J. Battery/supercapacitor hybrid via non-covalent functionalization of graphene macro-assemblies. J. Mater. Chem. A 2, 17764 (2014)
• Pham, T.A., Lee, D., Schwegler, E., Galli, G. Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water. Journal of the American Chemical Society 136(49), 17071 (2014)
• Benedict, L.X., Driver, K.P., Hamel, S., Militzer, B., Qi, T.T., Correa, A.A., Saul, A., Schwegler, E. Multiphase equation of state for carbon addressing high pressures and temperatures. Phys. Rev. B 89, 224109 (2014)
• Huang, P., Pham, T.A., Galli, G., Schwegler, E. Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations. J. Phys. Chem. C 118, 8944 (2014)
• Lee, D. Schwegler, E., Kanai, Y. Dependence of Water Dynamics on Molecular Adsorbates near Hydrophobic Surfaces: First-Principles Molecular Dynamics Study. J. Phys. Chem. C 118, 8508 (2014)
• Pham, T.A., Zhang, C., Schwegler, E., Galli, G. Probing the electronic structure of liquid water with many-body perturbation theory. Phys. Rev. B 89. 060202 (2014)
• D. Opalka, T. A. Pham, M. Sprik and G. Galli, The ionization potential of aqueous hydroxide computed using many-body perturbation theory, J. Chem. Phys. 141, 034501 (2014)
• M. T. Ong, O. Verners, E. W. Draeger, A. C. T. van Duin, V. Lordi, J. E. Pask, Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles and Classical Reactive Molecular Dynamics, Journal of Physical Chemistry B, 119 (4), 1535-1545 (2014).
• A. L. Hsu, R. J. Koch, M. T. Ong, W. Fang, M. Hofmann, K. K. Kim, T. Seyller, M. S. Dresselhaus, E. J. Reed, J. Kong, T. Palacios, Surface-Induced Hybridization between Graphene and Titanium, ACS Nano, 8 (8), 7704-7713 (2014).
• Y. Liu, Y.M. Wang, B.I. Yakobson, and B.C. Wood, Assessing carbon-based anodes for lithium-ion batteries: A universal description of charge-transfer binding, Phys. Rev. Lett. 113, 028304 (2014).
• F. Zhang, B.C. Wood, Y. Wang, C.Z. Wang, K.M. Ho, and M.Y. Chou, Ultrafast bulk diffusion of AlH_x in high-entropy dehydrogenation intermediates of NaAlH₄, J. Phys. Chem. C 118, 18356 (2014).
• K. Ulman, D. Bhaumik, B.C. Wood, and S. Narasimhan, Physical origins of weak H₂ binding on carbon nanostructures: Insight from ab initio studies of functionalized graphene nanoribbons, J. Chem. Phys. 140, 174708 (2014).
• B.C. Wood, E. Schwegler, W.I. Choi, and T. Ogitsu, Surface chemistry of GaP(001) and InP(001) in contact with water, J. Phys. Chem. C 118, 1062 (2014).
• B.C. Wood, T. Ogitsu, M. Otani, and J. Biener, First principles-inspired design strategies for graphene-based supercapacitor electrodes, J. Phys. Chem. C 118, 4 (2014).
• D. Dutta, B.C. Wood, S.Y. Bhide, K.G. Ayappa, and S. Narasimhan, Enhanced gas adsorption on graphitic substrates via defects and local curvature: A density functional theory study, J. Phys. Chem. C 118, 7741 (2014).
• N. Adelstein, J. B. Neaton, M. Asta, and L. C. De Jonghe, Density functional theory based calculation of small-polaron mobility in hematite. Phys. Rev. B 89, 245115 (2014).
• P. Soderlind, P.E.A. Turchi, A. Landa, and V. Lordi, Ground-state properties of rare-earth metals: An evaluation of density-functional theory, Journal of Physics: Condensed Matter, 26, 416001 (2014).
• J.B. Varley and V. Lordi, Intermixing at the absorber-buffer layer interface in thin-film solar cells: The electronic effects of point defects in Cu(In,Ga)(Se,S)₂ and Cu₂ZnSn(Se,S)₄ devices, J. Appl. Phys., 116, 063505 (2014).
• X.Q. He, G. Brown, K. Demirkan, N. Mackie, V. Lordi, and A. Rockett, Microstructural and Chemical Investigation of PVD-CdS/PVD-CuIn_1–xGa_xSe₂ Heterojunctions: A Transmission Electron Microscopy Study, IEEE Journal of Photovoltaics, 4, 1625 (2014).
• J.B. Varley, V. Lordi, A. Miglio, and G. Hautier, Electronic structure and defect properties of B₆O from hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor, Physical Review B, 90, 045205 (2014).
• D. Lee, B. Mitchell, Y. Fujiwara, V. Dierolf, Thermodynamics and Kinetics of Three Mg-H-V_N complexes in Mg:GaN from Combined First-Principles Calculation and Experiment, Phys. Rev. Lett., 112, 205501 (2014).
• D. Lee, E. Schwegler, Y. Kanai, Dependence of Water Dynamics on Molecular Adsorbates at Hydrophobic Surface: A First Principles Molecular Dynamics Study, J. Phys. Chem. C, 118, 8508-8513 (2014).
• D. Lee, J.L. Dubois, and V. Lordi, Identification of the Local Sources of Paramagnetic Noise in Superconducting Qubit Devices Fabricated on alpha-Al2O3 Substrates Using Density-Functional Calculations, Phys. Rev. Lett. (Editor’s Selection) 112, 017001 (2014).
• P. Söderlind, B. Sadigh, V. Lordi, A. Landa and P.E.A. Turchi, Electron correlation and relativity of the 5f electrons in the U–Zr alloy system, J. Nucl. Mat. 444, 356 (2014).

2013:

• M. T. Ong, K. N. Duerloo, E. J. Reed, The Effect of Hydrogen and Fluorine Coadsorption on the Piezoelectric Properties of Graphene, Journal of Physical Chemistry C, 117 (7), 3615-2620 (2013).
• B.C. Wood, E. Schwegler, W.I. Choi, and T. Ogitsu, Hydrogen-bond dynamics of water at the interface with InP/GaP(001) and the implications for photoelectrochemistry, J. Am. Chem. Soc. 135, 15774 (2013).
• W.I. Choi, B.C. Wood, E. Schwegler, and T. Ogitsu, Site-dependent free energy barrier for proton reduction on MoS₂ edges, J. Phys. Chem. C 117, 21772 (2013).
• J. B. Varley and V. Lordi, Electrical properties of point defects in CdS and ZnS, Appl. Phys. Lett. 103, 102013 (2013).
• G. Wang, Y. Ling, X. Lu, F. Qian, Y. Tong, J.Z. Zhang, V. Lordi, C.R. Leão, and Y. Li, Computational and Photoelectrochemical Study of Hydrogenated Bismuth Vanadate, J. Phys. Chem. C 117, 10957 (2013).
• D. Åberg, P. Erhart, and V. Lordi, Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd_1−xZn_xTe alloys, Phys. Rev. B 88, 045201 (2013).
• V. Lordi, Point Defects in Cd(Zn)Te and TlBr: Theory, J. Cryst. Growth (special issue) 379, 84 (2013).
• T. Anh Pham, T. Li, Huy-Viet Nguyen, S. Shankar, F. Gygi and G. Galli, Band offset and dielectric properties of the amorphous Si3N4/Si(001) interface: a first-principles study, Appl. Phys. Lett. 102, 241603 (2013).
• C. Zhang, T. Anh Pham, F. Gygi and G. Galli, Electronic structure of the solvated chloride anion from first principles molecular dynamics, J. Chem. Phys. 138, 181102 (2013).
• T. Anh Pham, Huy-Viet Nguyen, D. Rocca and G. Galli GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods. Phys. Rev. B 87, 155148 (2013).
• Ethan W. Brown, Bryan K. Clark, Jonathan L. DuBois, and David M. Ceperley Path-Integral Monte Carlo Simulation of the Warm Dense Homogeneous Electron Gas. Phys. Rev. Lett. 110, 146405 (2013)
• Cedric Rocha Leão and Vincenzo Lordi Ionic current and polarization effect in TlBr. Phys. Rev. B 87, 081202(R) (2013)
• André Schleife, Patrick Rinke, Friedhelm Bechstedt, and Chris G. Van de Walle Enhanced Optical Absorption Due to Symmetry Breaking in TiO_2(1–x)S_2x Alloys. J. Phys. Chem. C 117, 4189 (2013)
• Tadashi Ogitsu, Eric Schwegler, and Giulia Galli β-Rhombohedral Boron: At the Crossroads of the Chemistry of Boron and the Physics of Frustration. Chemical Reviews (2013)

2012:

• Cedric R. Leão and Vincenzo Lordi Simultaneous Control of Ionic and Electronic Conductivity in Materials: Thallium Bromide Case Study. Phys. Rev. Lett. 108, 246604 (2012)
• Hamel, S., Benedict, L.X., Celliers, P.M., Barrios, M.A., Boehly, T.R., Collins, G.W., Dopner, T., Eggert, J.H., Farley, D.R., Hicks, D.G., Kline, J.L., Lazicki, A., LePape, S., Mackinnon, A.J., Moody, J.D., Robey, H.F., Schwegler, E., Sterne, P.A. Equation of state of CH1.36: First-principles molecular dynamics simulations and shock-and-release wave speed measurements. Phys. Rev. B 86, 094113 (2012)
• Pham, T.A., Huang, P., Schwegler, E., Galli, G. First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface. J. Phys. Chem. A 116, 9255 (2012)
• Kulik, H., Schwegler, E., Galli, G. Probing the Structure of Salt Water under Confinement with First-Principles Molecular Dynamics and Theoretical X-ray Absorption Spectroscopy. J. Phys. Chem. Lett. 3, 2653 (2012)
• Ogitsu, T., Ping, Y., Correa, A., Cho, B.I., Heimann, P., Schwegler, E., Cao, J., Collins, G.W. Ballistic electron transport in non-equilibrium warm dense gold. HEDP 8, 303 (2012) 
• Lee, J.R.I., Whitley, H.D., Meulenberg, R.W., Wolcott, A., Zhang, J.Z., Prendergast, D., Lovingood, D.D., Strouse, G.F., Ogitsu, T., Schwegler, E., Terminello, L.J., van Buuren, T. Ligand-Mediated Modification of the Electronic Structure of CdSe Quantum Dots. Nano Lett. 12, 2763 (2012)
• Kang, J.G., Zhu, J.Y., Wei, S.H., Schwegler, E., Kim, Y.H. Persistent Medium-Range Order and Anomalous Liquid Properties of Al1-xCux Alloys. Phys. Rev. Lett. 108, 115901 (2012)
• Wood, B.C., Ogitsu, T., Schwegler, E. Local structural models of complex oxygen-and hydroxyl-rich GaP/InP(001) surfaces. J. Phys. Chem. 136, 064705 (2012)
• Swift, D.C., Eggert, J.H., Hicks, D.G., Hamel, S., Caspersen, K., Schwegler, E., Collins, G.W., Nettelmann, N., Ackland, G.J. Mass-Radius Relationships for Exoplanets. Astro. J. 744, 59 (2012)
• Kronenberger, A., Polity, A., Hofmann, D.M., Meyer, B.K., Schleife, A., Bechstedt, F. Structural, electrical, and optical properties of hydrogen-doped ZnO films. Phys. Rev. B 86, 115334 (2012)
• Schleife, A., Beschedt, F. Ab initio description of quasiparticle band structures and optical near-edge absorption of transparent conducting oxides. J. Mat. Res. 27, 2180 (2012)
• Kufner, S., Schleife, A., Hoffling, B., Bechstedt, F. Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2. Phys. Rev. B 86, 075320 (2012)
• de Carvalho, L.C., Schleife, A., Furthmuller, J., Bechstedt, F. Distribution of cations in wurtzitic InxGa1-xN and InxAl1-xN alloys: Consequences for energetics and quasiparticle electronic structures. Phys. Rev. B 85, 11521 (2012)
• Correa, A.A., Hohanoff, J., Artacho, E., Sanchez-Portal, D., Caro, A. Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage. Phys. Rev. Lett. 108, 213201 (2012)
• Morales, M.A, Benedict, L.X., Clark, D.S., Schwegler, E., Tamblyn, I., Bonev, S.A., Correa, A.A., Haan, S.W. Ab initio calculations of the equation of state of hydrogen in a regime relevant for inertial fusion applications. HEDP 8, 5 (2012)
• Teweldeberhan, A.M., DuBois, J.L., Bonev, S.A. Stability of the high-pressure phases of CaTiO3 perovskite at finite temperatures. Phys. Rev. B 86, 064104 (2012)
• Biener, J., Dasgupta, S., Shao, L.H., Wang, D., Worsley, M.A., Wittstock, A., Lee, J.R.I., Biener, M.M., Orme, C.A., Kucheyev, S.O., Wood, B.C., Willey, T.M., Hamza, A.V., Weissmuller, J., Hahn, H., Baumann, T.F. Macroscopic 3D Nanographene with Dynamically Tunable Bulk Properties. Adv. Mat. 24, 5083 (2012)
• Wood, B.C., Bhide, S.Y., Dutta, D., Kandagal, V.S., Pathak, A.D., Punnathanam, S.N., Ayappa, K.G., Narasimhan, S. Methane and carbon dioxide adsorption on edge-functionalized graphene: A comparative DFT study. J. Chem. Phys. 137, 054702 (2012)
• Lee, J.R.I., Whitley, H.D., Meulenberg, R.W., Wolcott, A., Zhang, J.Z., Prendergast, D., Lovingood, D.D., Strouse, G.F., Ogitsu, T., Schwegler, E., Terminello, L.J., van Buuren, T. Ligand-Mediated Modification of the Electronic Structure of CdSe Quantum Dots. Nano Lett. 12, 2763 (2012)
• Huang, P., Zavarin, M., Kersting, A.B. Ab initio structure and energetics of Pu(OH)(4) and Pu(OH)(4)(H2O)(n) clusters: Comparison between density functional and multi-reference theories. Chem. Phys. Lett. 543, 193 (2012)

2011:

• Cedric Rocha Leão and Vincenzo Lordi Ab initio guided optimization of GaTe for radiation detection applications. Phys. Rev. B 84, 165206 (2011)
• Hamel, S., Morales, M.A., Schwegler, E. Signature of helium segregation in hydrogen-helium mixtures. Phys. Rev. B 84, 165110 (2011)
• Wood, B.C., Ogitsu, T., Schwegler, E. Ab initio modeling of water-semiconductor interfaces for photocatalytic water splitting: role of surface oxygen and hydroxyl. Journal of Photonics for Energy 1, 016002 (2011)
• Spanu, L., Donadio, D. Hohl, D., Schwegler, E., Galli, G. Stability of hydrocarbons at deep Earth pressures and temperatures. PNAS 108, 6843 (2011)
• Boates, B., Hamel, S., Schwegler, E., Bonev, S.A. Structural and optical properties of liquid CO2 for pressures up to 1 TPa. J. Chem. Phys. 134, 064504 (2011)
• Sadigh, B., Erhart, P. Aberg, D., Trave, A., Schwegler, E., Bude, J. First-Principles Calculations of the Urbach Tail in the Optical Absorption Spectra of Silica Glass. Phys. Rev. Lett. 106, 027401 (2011)
• Tamblyn, I., Darancet, P., Quek, S.Y., Bonev, S.A., Neaton, J.B. Electronic energy level alignment at metal-molecule interfaces with a GW approach. Phys. Rev. B 84, 201402 (2011)
• Boates, B., Bonev, S.A. Electronic and structural properties of dense liquid and amorphous nitrogen. Phys. Rev. B 83, 174114 (2011)
• Teweldeberhan, A.M., Bonev, S.A. Structural and thermodynamic properties of liquid Na-Li and Ca-Li alloys at high pressure. Phys. Rev. B 83, 134120 (2011) 
• French, M., Hamel, S., Redmer, R. Dynamical Screening and Ionic Conductivity in Water from Ab Initio Simulations. Phys. Rev. Lett. 107, 185901 (2011)
• Chau, R., Hamel, S., Nellis, W.J. Chemical processes in the deep interior of Uranus. Nat. Comm. 2, 203 (2011)
• Zaitseva, N., Carman, L., Glenn, A., Newby, J., Faust, M., Hamel, S., Cherepy, N., Payne, S. Application of solution techniques for rapid growth of organic crystals. J. Crys. Growth 314, 163 (2011)
• Choi, B.I., Engelhorn, K., Correa, A.A., Ogitsu, T., Weber, C.P., Lee, H.J., Feng, J., Ni, P.A., Ping, Y., Nelson, A.J., Prendergast, D., Lee, R.W., Falcone, R.W., Heimann, P.A. Electronic Structure of Warm Dense Copper Studied by Ultrafast X-Ray Absorption Spectroscopy. Phys. Rev. Lett. 106, 167601 (2011)
• Schleife, A., Rodl, C., Fuchs, F., Hannewald, K., Bechstedt, F. Optical Absorption in Degenerately Doped Semiconductors: Mott Transition or Mahan Excitons? Phys. Rev. Lett. 107, 236405 (2011)