Publications

Journal Article
Shea J-E, Peter EKarl.  2014.  A hybrid MD-kMC algorithm for folding proteins in explicit solvent. Physical Chemistry Chemical Physics.
Detrixhe M, Gibou F.  2016.  Hybrid Massively Parallel Fast Sweeping Method for Static Hamilton-Jacobi Equations. Journal of Computational Physics. 322:199-223.
Adamski NL, Zhu Z, Wickramaratne D, Van de Walle CG.  2017.  Hybrid functional study of native point defects and impurities in ZnGeN2. Journal of Applied Physics. 122:195701.
Janotti A., Varley J.B, Rinke P., Umezawa N., Kresse G., Van de Walle C.G.  2010.  Hybrid functional studies of the oxygen vacancy in TiO2. Phys. Rev. B. 81:85212.
Kurzman JA, Miao M-S, Seshadri R.  2011.  Hybrid functional electronic structure of PbPdO2, a small-gap semiconductor. J. Phys.: Condens. Matte. 23:465501.
Weston L, Janotti A, Cui XY, Stampfl C, Van de Walle CG.  2014.  Hybrid functional calculations of point defects and hydrogen in SrZrO 3. Physical Review B. 89:184109.
Gordon L, Lyons JL, Janotti A, Van de Walle CG.  2014.  Hybrid functional calculations of D X centers in AlN and GaN. Physical Review B. 89:085204.
Sigurdsson J.K., Brown F.L.H., Atzberger P.J..  2013.  Hybrid Continuum-Particle Method for Fluctuating Lipid Bilayer Membranes with Diffusing Protein Inclusions. J. of Comp. Phys.. 252:65.
Sanyal T, Mittal J, M Shell S.  2019.  A hybrid, bottom-up, structurally accurate, G o\=-like coarse-grained protein model. The Journal of chemical physics. 151:044111.
Peter EK, Agarwal M, Kim B, Pivkin IV, Shea J-E.  2014.  How water layers on graphene affect folding and adsorption of TrpZip2. The Journal of Chemical Physics. 141:22D511.
Boldissar S, De Vries MS.  2018.  How nature covers its bases. Physical Chemistry Chemical Physics. 20:9701–9716.
Proulx SR, Dey S, Guzella T, Teotónio H.  2019.  How differing modes of non-genetic inheritance affect population viability in fluctuating environments. Ecology letters.
Cuenca SHernández.  2019.  Holographic entropy cone for five regions. Physical Review D. 100:026004.
Weston L, Wickramaratne D, Van de Walle CG.  2017.  Hole polarons and p-type doping in boron nitride polymorphs. Physical Review B. 96:100102.
Wang M, Ford MJ, Lill AT, Phan H, Nguyen T-Q, Bazan GC.  2017.  Hole Mobility and Electron Injection Properties of D-A Conjugated Copolymers with Fluorinated Phenylene Acceptor Units. Advanced Materials. 29
Chen M-H, Puchala B, Van der Ven A.  2015.  High-temperature stability of $δ$′-ZrO. Calphad. 51:292–298.
Miao M-S, Hoffmann R.  2015.  High-Pressure Electrides: The Chemical Nature of Interstitial Quasiatoms. Journal of the American Chemical Society. 137:3631–3637.
Yang P-L, Marek-Sadowska M.  2018.  High-Performance Architecture Using Fast Dynamic Reconfigurable Accelerators. IEEE Transactions on Very Large Scale Integration (VLSI) Systems. 26(7)
Schmidt BVKJ, Wang CX, Kraemer S, Connal LA, Klinger D.  2017.  Highly functional ellipsoidal block copolymer nanoparticles: a generalized approach to nanostructured chemical ordering in phase separated colloidal particles. Polymer Chemistry.
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.
Miao M-S, Hoffmann R.  2014.  High Pressure Electrides: A Predictive Chemical and Physical Theory. Accounts of chemical research. 47:1311–1317.
Hu Z, Metiu H.  2012.  Halogen Adsorption on CeO2: The Role of Lewis AcidäóñBase Pairing. The Journal of Physical Chemistry C. 116(11):6664-6671.
Varley J.B, Janotti A., Van de Walle C.G.  2010.  Group-V impurities in SnO2 from first-principles calculations. Phys. Rev. B. 81:245216.
Chen R., Ju H., Jiang H.C, Starykh O.A, Balents L..  2013.  Ground states of spin-1/2 triangular antiferromagnets in a magnetic field. Phys. Rev. B. (in press)
Denault K, Paden S, Brinkley S, Mikhailovsky AA, Neuefeind JC, DenBaars SP, Seshadri R.  2012.  A green-yellow emitting oxyfluoride solid solution phosphor Sr2Ba (AlO4F) 1- x (SiO5) x: Ce3+ for thermally stable, high color rendition solid state white lighting. Journal of Materials Chemistry. 22:18204.

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