John Sears

Former Senior Research Scientist


Office: MS&E 4202

Phone: 404-385-8162


Research interests:

Advances in computer hardware capabilities as well as computational methods and algorithms have enabled the theoretical investigation of many interesting chemical problems. My research interests lie at the interface between theory, computation, and application. In all cases, efforts are directed at performing and/or enabling accurate computations of challenging and interesting chemical systems. Some of my research interests include:

  • the application of multi-reference methods to challenging chemical problems.
  • the application of ab-initio approaches to π-conjugated materials.
  • materials for applications in organic photovoltaics and organic LEDs.
  • multi-core and many-core (GPU) computing in electronic structure theory.
  • range-separated hybrid functionals for organic materials.
  • the use of DFT methodologies for describing charge- and energy-transport parameters.

Publications in the Brédas Group:

  • Tuning the Electronic and Photophysical Properties of Heteroleptic Iridium (III) Phosphorescent Emitters through Ancillary Ligand Substitution: A Theoretical Perspective, Li, H; Winget, P; Risko, C; Sears, JS; Bredas, JL, Physical Chemistry Chemical Physics, 15, 6293-6302 [2013]
  • Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors, Sutton, C; Sears, JS; Coropceanu, V; Bredas, JL, Jounral of Physical Chemistry Letters, 4, 919-924 [2013]
  • Electronic Polarization Effects upon Charge Injection in Oligoacene Molecular Crystals: Description via a Polarizable Force Field, Ryno, SM; Lee, SR; Sears, JS; Risko, C; Bredas JL, Journal Of Physical Chemistry, 117, 13853-13860 [2013]
  • Lowest Excited States and Optical Absorption Spectra of Donor-Acceptor Copolymers for Organic Photovoltaics: A New Picture Emerging from Tuned Long-Range Corrected Density Functionals, Pandey, L; Doiron, C; Sears, JS; Bredas, JL, Physical Chemistry Chemical Physics, 14, 14243-14248 [2012]
  • On the Relationship Between Bond-Length Alternation and Many-Electron Self-Interaction Error, Koerzdoerfer, T; Parrish, R; Sears, J; Sherrill, CD; Bredas, JL, Journal Of Chemical Physics, 137, 124305 [2012]
  • Density Functional Theory for the Description of Charge-Transfer Processes at TTF/TCNQ Interfaces, Van Regemoreter, T; Gullaume, M; Sini, G; Sears, JS; Geskin, V; Bredas, JL; Beljonne, D; Cornil, J, Theoretical Chemistry Accounts, 131, 1273-1280 [2012]
  • Assessment of the Performance of Tuned Range-Separated Hybrid Density Functionals in Predicting Accurate Quasiparticle Spectra, Koerzdoerfer, T; Parrish, RM; Marom, N; Sears, JS; Sherrill, CD; Bredas, JL, Physical Review B, 86, 205110-1-205110-9 [2012]
  • Evaluating the Performance of DFT Functionals in assessing the Interaction Energy and Ground-state Charge Transfer of Donor/acceptor Complexes: Tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) as a Model Case, Sini, G; Sears, JS; Bredas, JL, Journal of Chemical Theory and Computation, 7, 602-609 [2011]
  • High Efficiency Blue-Green Electrophosphorescent Light-Emitting Devices Using a Bis-Sulfone as Host in the Emitting Layer, Kim, SJ; Kippelen, B; Leroy, J; Zuniga, C; Zhang, Y; Zhu, L; Sears, JS; Barlow, S; Bredas, JL; Marder, SR, Organic Electronics, 12, 1314-1318 [2011]
  • Orbital Instabilities and Triplet States from Time-Dependent Density Functional Theory and Long-Range Corrected Functionals, Sears, JS; Koerzdoerfer, T; Zhang, C; Bredas, JL, Journal Of Chemical Physics, 135, 151103 [2011]
  • Long-Range Corrected Hybrid Functionals for π-Conjugated Systems: Dependence of the Range-Separation Parameter on Conjugation Length, Koerzdoerfer, T; Sears, JS; Sutton, C; Bredas, JL, Journal Of Chemical Physics, 135, 204107 [2011]
  • Torsion Potential in Polydiacetylene: Accurate Computations on Oligomers Extrapolated to the Polymer Limit, Sears, JS; Chance, RR; Bredas, JL, Journal of the American Chemical Society, 132, 13313-13319 [2010]
  • Effects of Electronegative Substitution on the Optical and Electronic Properties of Acenes and Diazaacenes, Appleton, AL; Brombosz, SM; Barlow, S; Sears, JS; Bredas, JL; Marder SR; Bunz UHF, Nature Communications, 1, 91 [2010]
  • An Error and Efficiency Analysis of Approximations to Møller−Plesset Perturbation Theory, Marshall, MS; Sears, JS; Burns, LA; Bredas, JL; Sherrill, DC, Journal of Chemical Theory and Computation, 6, 3681–3687 [2010]