Selected Publications

2016

Metal versus insulator behavior in ultrathin SrTiO 3-based heterostructures
Bjaalie, L., Janotti, A., Himmetoglu, B., & Van de Walle, C. G. (2016). Metal versus insulator behavior in ultrathin SrTiO 3-based heterostructures. Physical Review B, 94, 035115(6). https://doi.org/10.1103/PhysRevB.94.035115 (Original work published 07/2016 C.E.)
Molecularly Smooth Self-Assembled Monolayer for High-Mobility Organic Field-Effect Transistors
Das, S., Lee, B. H., Linstadt, R., Cunha, K., Li, Y., Kaufman, Y., et al. (2016). Molecularly Smooth Self-Assembled Monolayer for High-Mobility Organic Field-Effect Transistors. Nano Letters, 16, 6709-6715. https://doi.org/10.1021/acs.nanolett.6b03860 (Original work published 10/2016 C.E.)
Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics
Petsev, N. D., Leal, G., & Shell, S. (2016). Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics. Journal Of Chemical Physics, 144, 8. https://doi.org/10.1063/1.4942499 (Original work published 02/2016 C.E.)
Nonpolar III-nitride vertical-cavity surface-emitting laser with a photoelectrochemically etched air-gap aperture
Leonard, J. T., Yonkee, B. P., Cohen, D. A., Megalini, L., Lee, S., Speck, J. S., et al. (2016). Nonpolar III-nitride vertical-cavity surface-emitting laser with a photoelectrochemically etched air-gap aperture. Applied Physics Letters, 108, 031111. https://doi.org/10.1063/1.4940380 (Original work published 01/2016 C.E.)
Order\textendashdisorder transition in thin films of horizontally-oriented cylinder-forming block copolymers: thermal fluctuations vs. preferential wetting
Kim, S., Li, W., Fredrickson, G. H., Hawker, C. J., & Kramer, E. J. (2016). Order\textendashdisorder transition in thin films of horizontally-oriented cylinder-forming block copolymers: thermal fluctuations vs. preferential wetting. Soft Matter, 12, 5915\textendash5925. https://doi.org/10.1039/C6SM00739B (Original work published 07/2016 C.E.)
Oxygen Vacancy Formation on $\alpha$-MoO3 Slabs and Ribbons
Agarwal, V., & Metiu, H. (2016). Oxygen Vacancy Formation on $\alpha$-MoO3 Slabs and Ribbons. Journal Of Physical Chemistry C, 120, 19252-19264. https://doi.org/10.1021/acs.jpcc.6b06589 (Original work published 09/2016 C.E.)
Phase and structural stability in Ni-Al systems from first principles
Goiri, J. G., & Van der Ven, A. (2016). Phase and structural stability in Ni-Al systems from first principles. Physical Review B, 94, 14. https://doi.org/10.1103/PhysRevB.94.094111 (Original work published 09/2016 C.E.)
Phase field mapping for accurate, ultrafast simulations of directed self-assembly
Liu, J., Delaney, K. T., & Fredrickson, G. H. (2016). Phase field mapping for accurate, ultrafast simulations of directed self-assembly. Presented at the. International Society for Optics and Photonics. https://doi.org/10.1117/12.2219311 (Original work published 03/2016 C.E.)
Point defects, impurities, and small hole polarons in GdTiO 3
Bjaalie, L., Janotti, A., Krishnaswamy, K., & Van de Walle, C. G. (2016). Point defects, impurities, and small hole polarons in GdTiO 3. Physical Review B, 93, 115316. https://doi.org/10.1103/PhysRevB.93.115316 (Original work published 03/2016 C.E.)
Polynomial Preserving Recovery for High Frequency Wave Propagation
Guo, H., & Yang, X. (2016). Polynomial Preserving Recovery for High Frequency Wave Propagation. Journal Of Scientific Computing, 69, 1\textendash21. https://doi.org/10.1007/s10915-016-0312-8 (Original work published 10/2016 C.E.)
Quantum Monte Carlo simulations of tunneling in quantum adiabatic optimization
Brady, L. T., & van Dam, W. (2016). Quantum Monte Carlo simulations of tunneling in quantum adiabatic optimization. Physical Review A, 93, 032304. https://doi.org/10.1103/PhysRevA.93.032304 (Original work published 03/2016 C.E.)
Reactions of Molten LiI with I2, H2O, and O2 Relevant to Halogen-Mediated Oxidative Dehydrogenation of Alkanes
Huang, C., Kristoffersen, H. H., 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, 4931\textendash4936. https://doi.org/10.1021/acs.jpcc.5b12336 (Original work published 03/2016 C.E.)
Recent Developments in Fully Fluctuating Field-Theoretic Simulations of Polymer Melts and Solutions
Delaney, K. T., & Fredrickson, G. H. (2016). Recent Developments in Fully Fluctuating Field-Theoretic Simulations of Polymer Melts and Solutions. Journal Of Physical Chemistry B, 120, 7615-7634. https://doi.org/10.1021/acs.jpcb.6b05704 (Original work published 08/2016 C.E.)
Role of oxygen vacancies in crystalline WO 3
Wang, W., Janotti, A., & Van de Walle, C. G. (2016). Role of oxygen vacancies in crystalline WO 3. Journal Of Materials Chemistry C. https://doi.org/10.1039/C6TC01643J (Original work published 06/2016 C.E.)
Small polaron-related recombination in BaxSr1- xTiO3 thin films by cathodoluminescence spectroscopy
Hauser, A. J., Mikheev, E., Kajdos, A. P., & Janotti, A. (2016). Small polaron-related recombination in BaxSr1- xTiO3 thin films by cathodoluminescence spectroscopy. Applied Physics Letters, 108, 102901. https://doi.org/10.1063/1.4943191 (Original work published 03/2016 C.E.)
Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals
Radin, M. D., & Van der Ven, A. (2016). Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals. Chemistry Of Materials, 28, 7898\textendash7904. https://doi.org/10.1021/acs.chemmater.6b03454 (Original work published 11/2016 C.E.)
Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals
Radin, M. D., & Van der Ven, A. (2016). Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals. Chemistry Of Materials, 28, 7898\textendash7904. https://doi.org/10.1021/acs.chemmater.6b03454 (Original work published 10/2016 C.E.)
Stacking-sequence changes and Na ordering in layered intercalation materials
Vinckeviciute, J., Radin, M. D., & Van der Ven, A. (2016). Stacking-sequence changes and Na ordering in layered intercalation materials. Chemistry Of Materials, 28, 8640\textendash8650. https://doi.org/10.1021/acs.chemmater.6b03609 (Original work published 11/2016 C.E.)
Statistical field theory description of inhomogeneous polarizable soft matter
Martin, J. M., Li, W., Delaney, K. T., & Fredrickson, G. H. (2016). Statistical field theory description of inhomogeneous polarizable soft matter. Journal Of Chemical Physics, 145, 154104. https://doi.org/10.1063/1.4964680 (Original work published 10/2016 C.E.)
Structure and Oxidizing Power of Single Layer $\alpha$-V2O5
Kristoffersen, H. H., & Metiu, H. (2016). Structure and Oxidizing Power of Single Layer $\alpha$-V2O5. Topics In Catalysis, 59, 809\textendash816. https://doi.org/10.1007/s11244-016-0553-7 (Original work published 05/2016 C.E.)