PUBLICACIONES

2018
  1. Hydrogen storage on cation-decorated biphenylene carbon and nitrogenated holey graphene, R. Guerrero-Avilés and  W. Orellana, International Journal of Hydrogen Energy (2018). link
  2. Accuracy of the Heyd-Scuseria-Ernzerhof hybrid functional to describe many-electron interactions and charge localization in semiconductors, M. A. Flores, W. Orellana, E. Menéndez-Proupin, Physical Review B 98, 155131 (2018). link
  3. Energetic and Electronic Properties of Interstitial Chlorine in CdTe, W. Orellana, E. Menéndez-Proupin, and M.A. Flores, Physica Status Solidi B (2018). link
  4. Climbing over the Activity Volcano Correlation by Biomimicking Vitamin B12: A Co Phthalocyanine Pyridine Axial Ligand Coordinated Catalyst for the Reduction of Molecular Oxygen, J. Riquelme, K. Neira, J.F. Marco, P. Hermosilla-Ibáñez, D. Venegas, W. Orellana, I. Ponce, J. H. Zagal, and F. Tasca. ECS Transactions 85, 111 (2018). link
  5. Biomimicking vitamin B12. A Co phthalocyanine pyridine axial ligand coordinated catalyst for the oxygen reduction reaction, J. Riquelme, K. Neira, J.F. Marco, P. Hermosilla-Ibáñez, W. Orellana, J.H. Zagal, and F. Tasca. Electrochimica Acta 265, 547 (2018). link 
  6. Formation of the layered conductive magnet CrCl 2 (pyrazine) 2 through redox-active coordination chemistry, K. S. Pedersen, P. Perlepe, M. L. Aubrey, D. N. Woodruff, S. E. Reyes-Lillo, A. Reinholdt, L. Voigt, Z. Li, K. Borup, M. Rouzières, D. Samohvalov, F. Wilhelm, A. Rogalev, J. B. Neaton, J. R Long, R. Clérac, Nature Chemistry 10, 1056 (2018). link
  7. Combinatorial alloying improves bismuth vanadate photoanodes via reduced monoclinic distortion, P. Newhouse, D. Guevarra, M. Umehara, S. E. Reyes-Lillo, L. Zhou, D. A Boyd, S. K Suram, J. K. Cooper, J. A. Haber, J. B. Neaton, J. Gregoire, Energy & Environmental Science 11, 2444 (2018). link
  8. Physical Origins of the Transient Absorption Spectra and Dynamics in Thin Film Semiconductors: The Case of BiVO4, Jason K Cooper, Sebastian E Reyes-Lillo, Lucas Hess, Chang-Ming Jiang, Jeffrey B Neaton, Ian D Sharp, The Journal of Physical Chemistry C 122 (36) 20642 (2018). link
  9. Electron delocalization and charge mobility as a function of reduction in a metal–organic framework, Michael L. Aubrey, Brian M. Wiers, Sean C. Andrews, Tsuneaki Sakurai, Sebastian E. Reyes-Lillo, Samia M. Hamed, Chung-Jui Yu, Lucy E. Darago, Jarad A. Mason, Jin-Ook Baeg, Fernande Grandjean 8, Gary J. Long, Shu Seki, Jeffrey B. Neaton, Peidong Yang and Jeffrey R. Long, Nature Materials 17, 625 (2018). link
  10. Excited-state vibrational dynamics toward the polaron in methylammonium lead iodide perovskite, M. Park, A. J Neukirch, S. E. Reyes-Lillo, M. Lai, S. R. Ellis, D. Dietze, J. B. Neaton, P. Yang, S. Tretiak, R. A. Mathies, Nature Communications 9, 2525 (2018). link
  11. Reducing Coercive-Field Scaling in Ferroelectric Thin Films via Orientation Control, Ruijuan Xu, Ran Gao, Sebastian E Reyes-Lillo, Sahar Saremi, Yongqi Dong, Hongling Lu, Zuhuang Chen, Xiaoyan Lu, Yajun Qi, Shang-Lin Hsu, Anoop R Damodaran, Hua Zhou, Jeffrey B Neaton, Lane W Martin, ACS Nano12, 4736 (2018). link
  12. Bayesian statistical modeling of microcanonical melting times at the superheated regime, S Davis, C Loyola, J Peralta, Physica A: Statistical Mechanics and its Applications 515, 546-557. link
  13. Ordered metastable states in the Potts model and their connection with the superheated solid state, F Moreno, S Davis, C Loyola, J Peralta, Physica A: Statistical Mechanics and its Applications 509, 361-368. link
  14. Modeling field evaporation degradation of metallic surfaces by first principles calculations: A case study for Al, Au, Ag, and Pd, T Carrasco, J Peralta, C Loyola, SR Broderick, Journal of Physics: Conference Series 1043 (1), 012039. link
  15. Deterministic physical systems under uncertain initial conditions: the case of maximum entropy applied to projectile motion, A Montecinos, S Davis, J Peralta, European Journal of Physics 39 (4), 045102. link
2017
  1. Sn-doped CdTe as promising intermediate-band photovoltaic material, MA Flores, E Menéndez-Proupin, W. Orellana, and JL Peña. J. Phys. D: Appl. Phys. 50, 035501 (2017). link
  2. Self-compensation in phosphorus-doped CdTe. MA Flores, W. Orellana, E Menéndez-Proupin, Phys. Rev. B 96, 134115 (2017). link
  3. Energetics and diffusion of liquid water and hydrated ions through nanopores in graphene: ab initio molecular dynamics simulation. R. Guerrero-Avilés and W Orellana, Phys.Chem.Chem.Phys.19, 20551 (2017). link
  4. Discovery and Characterization of a Pourbaix Stable, 1.8 eV Direct Gap Bismuth Manganate Photoanode,P. F. Newhouse, S. E. Reyes-Lillo, G. Li, L. Zhou, A. Shinde, D. Guevarra, S. K. Suram, E. Soedarmadji, M. H. Richter, X. Qu, K. Persson, J. B. Neaton, J. M. Gregoire, Chem. Mater. 29, 10027 (2017). link
  5. Ferroelectricity in Pb1+δZrO3Thin Films, R. Gao, S. E. Reyes-Lillo, R. Xu, A. Dasgupta, Y. Dong, L. R. Dedon, J. Kim, S. Saremi, Z. Chen, C. R. Serrao, H. Zhou, J. B. Neaton, and L. W. Martin, Chem. Mater., 29, 6544 (2017). link
  6. Critical Role of Methylammonium Librational Motion in Methylammonium Lead Iodide (CH3NH3PbI3) Perovskite Photochemistry, M. Park, N. Kornienko, S. E. Reyes-Lillo, M. Lai, J. B. Neaton, P. Yang, and R. A. Mathies, Nano Lett. 17, 4151 (2017). link
2016
  1. A Bayesian Interpretation of First-Order Phase Transitions. S Davis, J Peralta, Y Navarrete, D González, G Gutiérrez. Foundations of Physics 46 (3), 350-359. link
  2. Impact of extreme electrical fields on charge density distribution in AL3SC alloy. C Loyola, J Peralta, S Broderick, and K Rajan. J. Vac. Sci. Technol. A 34, 061404. link
  3. Theoretical study of intrinsic defects in CdTe. E Menéndez-Proupin, and W Orellana. Journal of Physics: Conference Series 720 012031. link
  4. First-principles DFT+GW study of oxygen-doped CdTe. MA Flores, W Orellana, and E Menéndez-Proupin. Phys. Rev. B 93, 184103. link
  5. Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon. A Vásquez-Espinala, R Pino-Riosa, P Fuentealba, W Orellana, W Tiznado. International Journal of Hydrogen Energy 41 (13), 5709–5715. link
  6. Electric Field- and Strain- Induced Rashba Effect in Hybrid Halide Perovskites, L. Leppert, S. E. Reyes-Lillo, and J. B. Neaton, J. Phys. Chem. Lett. 7 (18), 3683 (2016). link
  7. Facet-dependent photovoltaic efficiency variations in single grains of hybrid halide perovskite, S. Y Leblebici, L. Leppert, Y. Li, S. E. Reyes-Lillo, S. Wickenburg, E. Wong, J. Lee, M. Melli, D. Ziegler, D. K Angell, D. F. Ogletree, P. D. Ashby, F. M. Toma, J. B. Neaton, I. D. Sharp, A. Weber-Bargioni, Nature Energy 1, 16093 (2016). link
  8. Effects of quantum confinement on excited state properties of SrTiO3from ab initio many-body perturbation theory, S. E Reyes-Lillo, T. Rangel, F. Bruneval, J. B Neaton, Phys. Rev. B 94, 041107(R) (2016). link
2015
  1. Statistical distribution of thermal vacancies close to the melting point. MJ Pozo, S Davis, J Peralta. Physica B: Condensed Matter 457, 310-313
  2. A GPU enhanced approach to identify atomic vacancies in solid materials. J Peralta, C Loyola, S Davis. Computer Physics Communications 193, 66-71
  3. Mining for elastic constants of intermetallics from the charge density landscape. CS Kong, SR Broderick, TE Jones, C Loyola, ME Eberhart, K Rajan. Physica B: Condensed Matter 458, 1-7
  4. Tellurium vacancy in cadmium telluride revisited: Size effects in the electronic properties. E Menéndez-Proupin, and W Orellana. Physica Status Solidi b 252 (12), 2649–2656.
  5. Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab initio calculations. W Orellana. Chemical Physics Letters 634, 47–52.
  6. Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: stability and optical properties from ab initio calculations. W Orellana, and J Correa. Journal of Materials Science 50 (2), 898–905.
  7. Hydrogen-induced nanotunnel structure on the C-terminated β-SiC(0 0 1)-c(2 × 2) surface investigated by ab-initio calculations. EF Rosso, RJ Baierle, W Orellana, RH Miwa. Applied Surface Science 357, 1753–1757.
  8. Lead-free antiferroelectric: xCaZrO3-(1-x)NaNbO3system (0 <= x <= 0.10), H. Shimizu, H. Guo, S. E. Reyes-Lillo, Y. Mizuno, K. M. Rabe and C. A. Randall,  Dalton Trans. 44, 10763 (2015). link
2014
  1. Pressure-induced structural transition in amorphous GeO2: a molecular dynamics simulation. J Peralta, G Gutiérrez. The European Physical Journal B 87 (11), 1-9
  2. Strong π-π interaction of porphyrins on (6,5) carbon nanotubes with full surface coverage: Ab-initio calculations. W Orellana. Appl. Phys. Lett. 105, 023110.
  3. Antiferroelectricity in thin film ZrO2from first principles, S. E. Reyes-Lillo, K. F. Garrity and K. M. Rabe. Phys. Rev. B 90, 140103(R) (2014). link
2013
  1. Mapping energetics of atom probe evaporation events through first principles calculations. J Peralta, SR Broderick, K Rajan. Ultramicroscopy 132, 143-151.
  2. Hypervelocity impact of copper nano-projectiles on copper. N Amigo, C Loyola, S Davis, G Gutiérrez. Computational Materials Science 68, 245-254
  3. Light-harvesting efficiency of a (6,5) carbon nanotube functionalized with a free-base tetraphenylporphyrin: Density functional theory calculations. J. D. Correa and W Orellana. Journal of Applied Physics 113 (17), 174305.
  4. Catalytic Properties of Transition Metal–N4 Moieties in Graphene for the Oxygen Reduction Reaction: Evidence of Spin-Dependent Mechanisms. W Orellana. J. Phys. Chem. C, 117 (19), 9812–9818.
  5. Antiferroelectricity and ferroelectricity in epitaxially strained PbZrO3from first principles, S. E. Reyes-Lillo and K. M. Rabe. Phys. Rev. B 88, 180102 (2013). link