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, in press (2016).
• 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:

• 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 LiXFePO4 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)
• Wood, B.C., Schwegler, E. Choi, W.I., Ogitsu, T. Surface Chemistry of GaP(001) and InP(001) in Contact with Water. J. Phys. Chem. C 118, 1062 (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 AlHx 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).
• D. Lee, B. Mitchell, Y. Fujiwara, V. Dierolf, Thermodynamics and Kinetics of Three Mg-H-VN 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 Cd1−xZnxTe 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 TiO2(1–x)S2x 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)