Publications

Journal Articles

  • L.I. Bendavid and E.A. Carter. CO2 adsorption on Cu2O(111): A DFT+U and DFT-D study. J. Phys. Chem. C, 117, 26048 (2013)
  • L.I. Bendavid and E.A. Carter. First principles predictions of the structure, stability, and photocatalytic potential of Cu2O surfaces. J. Phys. Chem. B, 117, 15750 (2013)
  • L.I. Bendavid and E.A. Carter. First Principles Study of Bonding, Adhesion, and Electronic Structure at the Cu2O(111)/ZnO Interface. Surf. Sci., 618, 62 (2013)
  • L.Y. Isseroff and E.A. Carter. Electronic structure of pure and doped cuprous oxide with copper vacancies: Suppression of trap states. Chem. Mat., 25, 253 (2013)
  • L.Y. Isseroff and E.A. Carter. Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu2O. Phys. Rev. B, 85, 235142 (2012)
  • M.C. Toroker, D.K. Kanan, N. Alidoust, L.Y. Isseroff, P. Liao, and E.A. Carter. First principles scheme to evaluate band edge positions in potential transition metal oxide photocatalysts and photoelectrodes. Phys. Chem. Chem. Phys. 13, 16644 (2011).

Book Chapters

  • L.I. Bendavid and E.A. Carter. Status in Calculating Electronic Excited States in Transition Metal Oxides from First Principles. Topics in Current Chemistry, C. Di Valentin, S. Botti, and M. Cococcioni, Eds. 1 (Springer Berlin Heidelberg, 2014)

Conference Presentations

  • “Applications of the ab initio nanoreactor: Hydrocarbon synthesis,” American Conference on Theoretical Chemistry (ACTC) 2014, Telluride Science Research Center, Telluride, CO. 2014 [poster presentation]
  • “Insights Into the Performance of Cu2O in Photocatalytic CO2 Conversion,” AIChE Annual Meeting, San Francisco, CA. 2013 [oral presentation]
  • “Designing new materials for harvesting solar energy,” NJTC Regional Commercialization Conference, Wilmington, DE. 2012 [oral presentation]
  • “Electronic Structure of Pure and Doped Cuprous Oxide with Copper Vacancies: Suppression of Trap States,” Gordon Research Conference on Computational Chemistry, Mt. Snow, VM. 2012 [poster presentation]
  • “Quantum Mechanical Studies of Copper(I) Oxide for Photocatalysis,” American Conference on Theoretical Chemistry (ACTC) 2011, Telluride Science Research Center, Telluride, CO. 2011 [poster presentation]
  • “Analysis of Cuprous Oxide as a Possible Photocatalyst for Carbon Dioxide Reduction,” 241st American Chemical Society National Meeting and Exposition, Anaheim, CA. 2011 [oral presentation]
  • “Quantum Mechanical Studies of Copper (I) Oxide for Solar Energy Conversion Applications,” Tokyo Institute of Technology Energy Global COE International Forum on Multidisciplinary Education and Research for Energy Science, Tokyo, Japan. 2010 [oral presentation]
  • “Quantum Mechanical Studies of Copper(I) Oxide for Solar Energy Conversion Applications,” Advanced Energy 2010 Conference, Stony Brook, NY. 2010 [poster presentation]
  • “Quantum Mechanical Studies of Copper(I) Oxide for Solar Energy Conversion Applications” Chemical and Biological Engineering Graduate Student Symposium, Princeton University. 2010 [oral presentation]