Lamontagne LK, Laurita G, Gaultois MW, Knight M, Ghadbeigi L, Sparks TD, Gruner ME, Pentcheva R, Brown CM, Seshadri R.  2016.  High Thermopower with Metallic Conductivity in p-Type Li-Substituted PbPdO2. Chemistry of Materials. 28(10):3367-3373.
Detrixhe M, Gibou F.  2016.  Hybrid Massively Parallel Fast Sweeping Method for Static Hamilton-Jacobi Equations. Journal of Computational Physics. 322:199-223.
Zhu Z, Peelaers H, Van de Walle CG.  2016.  Hydrogen intercalation in MoS 2. Physical Review B. 94(8):085426.
Ganguly P, van der Vegt NFA, Shea J-E.  2016.  Hydrophobic Association in Mixed Urea–TMAO Solutions. Journal of Physical Chemistry Letters. 7(15):3052-3059.
Lyons JL, Krishnaswamy K, Gordon L, Janotti A, Van de Walle CG.  2016.  Identification of microscopic hole-trapping mechanisms in nitride semiconductors. IEEE Electron Device Letters. 37:154–156.
Tailor HD, Lyons JL, Dreyer CE, Janotti A, Van de Walle CG.  2016.  Impact of nitrogen and carbon on defect equilibrium in ZrO 2. Acta Materialia. 117:286–292.
Swift M, Van de Walle CG.  2016.  Impact of Point Defects on Proton Conduction in Strontium Cerate. The Journal of Physical Chemistry C. 120:9562–9568.
Luo Y, Kim BJ, Montarnal D, Mester Z, Pester CW, McGrath AJ, Hill G, Kramer EJ, Fredrickson GH, Hawker CJ.  2016.  Improved self-assembly of poly(dimethylsiloxane- {\textless}i{\textgreater}b{\textless}/i{\textgreater} -ethylene oxide) using a hydrogen-bonding additive. Journal of Polymer Science Part A: Polymer Chemistry. 54:2200–2208.
Kristoffersen HH, Metiu H.  2016.  Interaction between Monomeric Vanadium Oxide Clusters Supported on Titania and Its Influence on Their Reactivity. Journal of Physical Chemistry C. 120(25)
M Ramirez D, Pairett AN, M Pankey S, Serb JM, Speiser DI, Swafford AJ, Oakley TH.  2016.  The last common ancestor of bilaterian animals possessed at least 7 opsins. Genome Biology and Evolution . 8(12):052902.
Zheng X, Wu C, Liu D, Li H, Bitan G, Shea J-E, Bowers MThomas.  2016.  Mechanism of C-Terminal Fragments of Amyloid $\beta$-Protein as A$\beta$ Inhibitors: Do C-Terminal Interactions Play a Key Role in Their Inhibitory Activity? Journal of Physical Chemistry B. 120(8):1615-1623.
Bjaalie L, Janotti A, Himmetoglu B, Van de Walle CG.  2016.  Metal versus insulator behavior in ultrathin SrTiO 3-based heterostructures. Physical Review B. 94(3):035115(6).
Das S, Lee BHoon, Linstadt R, Cunha K, Li Y, Kaufman Y, Levine ZA, Lipshutz BH, Lins RD, Shea J-E et al..  2016.  Molecularly Smooth Self-Assembled Monolayer for High-Mobility Organic Field-Effect Transistors. Nano Letters. 16(10):6709-6715.
Petsev ND, L Leal G, M Shell S.  2016.  Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics. Journal of Chemical Physics. 144(8):8.
Leonard JT, Yonkee BP, Cohen DA, Megalini L, Lee S, Speck JS, DenBaars SP, Nakamura S.  2016.  Nonpolar III-nitride vertical-cavity surface-emitting laser with a photoelectrochemically etched air-gap aperture. Applied Physics Letters. 108:031111.
Kim S, Li W, Fredrickson GH, Hawker CJ, Kramer EJ.  2016.  Order–disorder transition in thin films of horizontally-oriented cylinder-forming block copolymers: thermal fluctuations vs. preferential wetting. Soft Matter. 12:5915–5925.
Agarwal V, Metiu H.  2016.  Oxygen Vacancy Formation on $\alpha$-MoO3 Slabs and Ribbons. Journal of Physical Chemistry C. 120(34):19252-19264.
Goiri JGabriel, Van der Ven A.  2016.  Phase and structural stability in Ni-Al systems from first principles. Physical Review B. 94(9):14.
Liu J, Delaney KT, Fredrickson GH.  2016.  Phase field mapping for accurate, ultrafast simulations of directed self-assembly. SPIE Advanced Lithography.
Bjaalie L, Janotti A, Krishnaswamy K, Van de Walle CG.  2016.  Point defects, impurities, and small hole polarons in GdTiO 3. Physical Review B. 93:115316.
Guo H, Yang X.  2016.  Polynomial Preserving Recovery for High Frequency Wave Propagation. Journal of Scientific Computing. 69(1):1–21.
Brady LT, van Dam W.  2016.  Quantum Monte Carlo simulations of tunneling in quantum adiabatic optimization. Physical Review A. 93:032304.
Huang C, Kristoffersen HH, Gong X-Q, Metiu H.  2016.  Reactions of Molten LiI with I2, H2O, and O2 Relevant to Halogen-Mediated Oxidative Dehydrogenation of Alkanes. Journal of Physical Chemistry C. 120(9):4931–4936.
Delaney KT, Fredrickson GH.  2016.  Recent Developments in Fully Fluctuating Field-Theoretic Simulations of Polymer Melts and Solutions. Journal of Physical Chemistry B. 120(31):7615-7634.
Wang W, Janotti A, Van de Walle CG.  2016.  Role of oxygen vacancies in crystalline WO 3. Journal of Materials Chemistry C.