Publications

Found 19 results
Author [ Title(Desc)] Type Year
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H
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.
Miao M-S, Hoffmann R.  2014.  High Pressure Electrides: A Predictive Chemical and Physical Theory. Accounts of chemical research. 47:1311–1317.
Buluc A, Duriakova E, Fox A, Gilbert JR, Kamil S, Lugowski A, Oliker L, Williams S.  2013.  High-productivity and high-performance analysis of filtered semantic graphs. Parallel & Distributed Processing (IPDPS), 2013 IEEE 27th International Symposium on.
Laachi N, Delaney KT, Kim B, Hur S-M, Bristol R, Shykind D, Weinheimer CJ, Fredrickson GH.  2013.  The hole shrink problem: Theoretical studies of directed self-assembly in cylindrical confinement. SPIE Advanced Lithography.
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.
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.
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.
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.
Kurzman JA, Miao M-S, Seshadri R.  2011.  Hybrid functional electronic structure of PbPdO2, a small-gap semiconductor. J. Phys.: Condens. Matte. 23:465501.
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.
Shea J-E, Peter EKarl.  2014.  A hybrid MD-kMC algorithm for folding proteins in explicit solvent. Physical Chemistry Chemical Physics.
Oo W.MHlaing, Tabatabaei S., McCluskey M.D, Varley J.B, Janotti A., Van de Walle C.G.  2010.  Hydrogen donors in SnO2 studied by infrared spectroscopy and first-principles calculations. Phys. Rev. B. 82:193201.
Varley J.B, Janotti A., Singh A.K, Van de Walle C.G.  2009.  Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations. Phys. Rev. B. 79:245206.
Varley J.B, Janotti A., Singh A.K, Van de Walle C.G.  2009.  Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations. Phys. Rev. B. 79:245206.
Janotti A., Van de Walle C.G.  2007.  Hydrogen multicenter bonds. Nature Materials. 6:44-47.
Varley J.B., Peelaers H., Janotti A., Van de Walle C.G..  2011.  Hydrogenated cation vacancies in semiconducting oxides. J. Phys.: Condens. Matter. 23:334212.
Varley JB, Janotti A, Van de Walle CG.  2014.  Hydrogenated vacancies and hidden hydrogen in SrTiO 3. Physical Review B. 89:075202.
Hoang K, Van de Walle CG.  2009.  Hydrogen-related defects and the role of metal additives in the kinetics of complex hydrides: A first-principles study. Phys. Rev. B. 80:214109.
Peles A., Van de Walle C.G..  2007.  Hydrogen-related defects in sodium alanate. Journal of Alloys and Compounds. Proceedings of the International Symposium on Metal-Hydrogen Systems, Fundamentals and Applications (MH2006):446-447,459-461.