The Yaron Research Group

Publications

Chemistry Research

  1. W. Klemperer, D. Yaron, and D. D. Nelson, Jr., “Metastability and Cooling Time Scales of Molecular Complexes”, Faraday Discuss. Chem. Soc. 86, 261-267 (1988).
  2. D. Yaron, K. I. Peterson, and W. Klemperer, “On the Dipole Moment Functions of ClO and OH”, J. Chem. Phys. 88, 4702-4710 (1988).
  3. D. D. Nelson, Jr., A. Schiffman, D. J. Nesbitt, and D. Yaron, “Absolute Infrared Transition Moments for Open Shell Diatomics from J Dependence of Transition Intensities: Application to OH”, J. Chem. Phys. 90, 5443-5454 (1989).
  4. D. Yaron, K. I. Peterson, D. Zolandz, W. Klemperer, F. J. Lovas, and R. D. Suenram, “Water Hydrogen Bonding: The Structure of the Water-Carbon Monoxide Complex”, J. Chem. Phys. 92, 7095-7109 (1990).
  5. D. Yaron and W. Klemperer, “Model Calculations on the Ground Vibrational State of Ar-HCN”, J. Chem. Phys. 95, 1907-1919 (1991).
  6. D. Yaron and R. Silbey, “Vibrational Contributions to Third Order Non-Linear Optical Susceptibilities”, J. Chem. Phys. 95, 563-568 (1991).
  7. D. Zolandz, D. Yaron, K. I. Peterson, and W. Klemperer, “Water in Weak Interactions: The Structure of the Water-Nitrous Oxide Complex”, J. Chem. Phys. 97, 2861-2868 (1992).
  8. M. Joffre, D. Yaron, R. Silbey, and J. Zyss, “Second Order Optical Nonlinearity in Octupolar Aromatic Systems”, J. Chem. Phys. 97, 5607-5615 (1992).
  9. D. Yaron and R. Silbey, “The Effects of Electron Correlation on the Nonlinear Optical Properties of Polyacetylene”, Phys. Rev. B 45, 11655-11666 (1992).
  10. D. Yaron, “Exciton Scattering and the Nonlinear Optical Properties of Polyacetylene”, Polymer Preprints 35, 327-328 (1994).
  11. D. Yaron, “Equation-of-Motion Calculations on an Isolated Chain of Polyacetylene”, Mol. Cryst. Liq. Cryst. 256, 631-636 (1994).
  12. D. Yaron and V. Lubchenko, “Dielectric Effects on Exciton Binding Energies in Conjugated Polymers”, Polymer Preprints: PMSE 72 (1995).
  13. D. Yaron, “Semiempirical Quantum Cell Models of the Third-Order Nonlinear Optical Response of Conjugated Polymers”, in “Theoretical and Computational Modeling of NonLinear Optical and Electronic Materials”, edited by S.P. Karna and A.T. Yeates, ACS Books, 211-224 (1996).
  14. D. Yaron, “Nonlinear Optical Response of Conjugated Polymers: Essential Excitations and Scattering”, Phys. Rev. B 54, 4609-4620 (1996).
  15. D. Yaron, E. Moore, and B. Gherman, “Models of Electron-Hole Screening and Exciton Binding in Conjugated Polymers”, Materials Research Society Symposium Proceedings 413, 541-546 (1996).
  16. E. Moore and D. Yaron , “Models of Coulomb Screening and Exciton Binding in Conjugated Polymers”, Synthetic Metals 85, 1023-1024 (1997).
  17. E. Moore, B. Gherman, and D. Yaron, “Coulomb Screening and Exciton Binding Energies in Conjugated Polymers”, J. Chem. Phys. 106, 4216-4227 (1997).
  18. E. Moore and D. Yaron, “The Role of Electron-Electron Interactions in the Nonresonant Nonlinear Optical Response of Conjugated Polymers”, Proc. SPIE - Int. Soc. Opt. Eng. 3147, 211-20 (1997).
  19. J. Weibel and D. Yaron, “Dynamic Dielectric Screening and Exciton Binding Energies in Conjugated Polymers”, SPIE proceedings 3145, 272-281 (1997).
  20. E.E. Moore and D. Yaron, “The Role of Electron-Electron Interactions in the Nonresonant Nonlinear Optical Response of Conjugated Polymers”, SPIE proceedings (1998).
  21. D. Yaron, E. Moore, Z. Shuai, J.-L. Bredas, “Comparison of Density Matrix Renormalization Group Calculations with Electron-Hole Models of Exciton Binding in Conjugated Polymers”, J. Chem. Phys. 108, 7451-7458 (1998).
  22. E. Moore and D. Yaron, “An Explicit-Solvent Dynamic Dielectric Screening Model of Electron-Hole Interactions in Conjugated Polymers”, J. Chem. Phys. 109, 6147 (1998).
  23. M. Pasquinelli and D. Yaron, “Energy Landscapes for Effective Particles in Conjugated Polymers”, Synthetic Metals 101, 518 (1999).
  24. D. Yaron, B.A. Armitage, I. Raheem, S. Kushon, and J.L. Seifert, “The Minor Groove of DNA as a Template for Self-Assembly of Helical Aggregates of Cyanine Dye Molecules”, Nonlinear Optics 26, 257-267 (2000).
  25. I. Ivanov, B. F. Gherman, and D. Yaron, “Comparison of the INDO Band Structures of Polyacetylene, Polythiophene, Polyfuran, and Polypyrrole”, Synth. Met. 116, 111-114 (2001).
  26. L. L. Premvardhan, S. Wachsmann-Hogiu, L. A. Peteanu, D. J. Yaron, P.-C. Wang, W. Wang, and A. G. MacDiarmid, “Conformational Effects on Optical Charge Transfer in the Emeraldine Base Form of Polyaniline from Electroabsorption Measurements and Semiempirical Calculations”, J. Chem. Phys. 115, 4359-4366 (2001).
  27. E. E. Moore and D. Yaron, “Theoretical Studies Concerning the Optimization of Conjugated Molecules for Third-Order Nonlinear Optics”, Journal of Physical Chemistry A 106, 5339-5347 (2002).
  28. J. D. Weibel and D. Yaron, “Intermediate Neglect of Differential Overlap Excited State Calculations in Periodic Boundary Conditions: The Absorption Spectrum of Poly(Para-phenylene Vinylene)”, J. Chem. Phys. 116, 6846-6856 (2002).
  29. B. G. Janesko, C. J. Gallek, and D. Yaron, “Using Constrained Schroedinger Equations to Separate Resonant and Inductive Substituent Effects: A New Methodology for Parameterizing Simple Models in Chemistry”, Journal of Physical Chemistry A, 107(10), 1655–1663 (2003).
  30. J. D. Weibel , D. Yaron, and J. Zyss, “Quatum and Tensorial Modeling of Multipolar Nonlinear Optical Chromophores by a Generalized Equivalent Internal Potential”, J. Phys. Chem. 19(22), 11847-11863 (2003). [download PDF]
  31. S. Wachsmann-Hogiu, L. A. Peteanu, L. A. Liu, D. Yaron, and J. Wildeman, “The Effects of Structural and Micro-Environmental Disorder on the Electronic Properties of MEH-PPV and Related Oligomers”, J. Phys. Chem. B 107(22), 5133-5143 (2003). [download PDF]
  32. A. Chowdhury , L. Yu, I. Raheem, L. Peteanu, L. A. Liu, and Yaron, David J., “Stark Spectroscopy of Size-Selected Helical H-aggregates of a Cyanine Dye Templated by Duplex DNA: Effect of Exciton Coupling on Electronic Polarizabilities”, J. Phys. Chem. A 107(18), 3351-3362 (2003). [download PDF] [download supplemental PDF]
  33. A. Tomlinson and D. Yaron, “A Direct INDO/SCI Method for Excited State Calculations”, J. Comput. Chem. 24(14), 1782-1788 (2003). [download PDF]
  34. M. A. Pasquinelli and D. Yaron, “Quantum Chemical Investigation of Biexcitons in Conjugated Polymers”, J. Chem. Phys. 118(17), 8082-8092 (2003). [download PDF]
  35. J. D. Weibel, “New Methodologies for Electronic Structure Calculations on Organic Materials”, Ph. D. Dissertation: Carnegie Mellon, 2001. [download PDF]
  36. M. A. Pasquinelli, “An Effective Particle Approach to the Photophysics of Conjugated Polymers”, Ph. D. Dissertation: Carnegie Mellon, 2002. [download PDF]
  37. B. G. Janesko and D. Yaron, “Explicitly correlated divide-and-conquer-type electronic strucure calculations based on two-electron reduced density matrices”, Journal of Chemical Physics, 119, 1320-1328 (2003).
  38. B. G. Janesko and D. Yaron, “Using molecular similarity to construct accurate semiempirical electronic structure theories”, J. Chem. Phys., 121(12), 5635-5645 (2004).
  39. L. A. Liu, L. A. Peteanu, and D. Yaron, “Effects of Disorder-Induced Symmetry Breaking on the Electroabsorption Properties of a Model Dendrimer”, Journal of Physical Chemistry B, 108(43), 16841-16849 (2004).
  40. W. Barford, R. J. Bursill, and D. Yaron, “Dynamical model of the dielectric screening of conjugated polymers”, Physical Review B: Condensed Matter and Materials Physics, 69(15), 155203/1-155203/5 (2004).
  41. B. G. Janesko and D. Yaron, “Functional group basis sets”, Journal of Chemical Theory and Computation, 1(2), 267-278 (2005).
  42. L. T. Liu, D. Yaron, M. I. Sluch and M. A. Berg, “Modeling the Effects of Torsional Disorder on the Spectra of Poly- and Oligo-(p-phenyleneethynylenes)”, Journal of Physical Chemistry B, 110(38), 18844-18852 (2006).
  43. A. Tomlinson, B. Frezza, M. Kofke, M. Wang, B. A. Armitage and D. Yaron, “A structural model for cyanine dyes templated into the minor groove of DNA”, Chemical Physics, 325(1), 36-47 (2006).
  44. G. L. Silva, V. Ediz, D. Yaron and B. A. Armitage, “Experimental and computational investigation of unsymmetrical cyanine dyes: Understanding torsionally responsive fluorogenic dyes”, Journal of the American Chemical Society, 129(17), 5710-5718 (2007).
  45. L. T. Liu, D. Yaron and M. A. Berg, “Electron-Phonon Coupling in Phenyleneethynylene Oligomers: A Nonlinear One-Dimensional Configuration-Coordinate Model”, Journal of Physical Chemistry C, 111(15), 5770-5782 (2007).
  46. V. Ediz, J. L. Lee, B. A. Armitage and D. Yaron, “Molecular engineering of torsional potentials in fluorogenic dyes via electronic substituent effects”, Journal of Physical Chemistry A, 112(40), 9692-9701 (2008).
  47. T. Kowalewski, J. P. McGann, D. Yaron, L. A. McCullough and K. Matyjaszewski, “Nanocarbons with tunable electronic structure from well-defined copolymers containing polyacrylonitrile prepared by controlled radical polymerization”, Polymer Preprints, 49, 202 (2008).
  48. L. A. Liu and D. Yaron, “Modeling outer-sphere disorder in the symmetry breaking of PPV”, J. Chem. Phys., 130(15), 154701-154710 (2009).
  49. N. M. Albu, E. Bergin and D. Yaron, “Computational Design of a Light-Driven Molecular Motor”, J. Phys. Chem. A, 113, 7090-6 (2009).
  50. V. Ediz, A. J. Monda, R. P. Brown, and D. J. Yaron, "Using Molecular Similarity to Develop Reliable Models of Chemical Reactions in Complex Environments", J. Chem. Comp. and Theory (JCTC), (submitted).

Chemical Education Research

  1. K. L. Evans, G. Leinhardt, M. Karabinos and D. Yaron, “Chemistry in the field and chemistry in the classroom: A cognitive disconnect?”, Journal of Chemical Education, 83(4), 655-661 (2006).
  2. J. Cuadros, D. Yaron, G. Leinhardt, “'One Firm Spot': The role of homework as lever in acquiring conceptual and performance competence in college chemistry”, Journal of Chemical Education, 84(6), 1047-1052 (2007).
  3. B. M. McLaren, S. Lim, D. Yaron and K. R. Koedinger, “Can a Polite Intelligent Tutoring System Lead to Improved Learning Outside of the Lab?” In R. Luckin, K. R. Koedinger and J. Greer (Eds), Proceedings of the 13th International Conference on Artificial Intelligence in Education (pp. 433-440) IOS Press. (2007). [download PDF]
  4. K. L. Evans, G. Leinhardt and D. Yaron “Learning stoichiometry: A comparison of text and multimedia formats”, Chemistry Education: Research and Practice, 9, 208-218 (2008). [download PDF]
  5. J. L. Davenport, D. Yaron, D. Klahr, and K. R. Koedinger, “When do diagrams enhance learning? A framework for designing relevant representations” In B. C. Love, K. McRae, and V. M. Sloutsky (Eds.), International Conference of the Learning Sciences (2008). [download PDF]
  6. D. Yaron, J. L. Davenport, M. Karabinos, G. Leinhardt, L. Bartolo, J. Portman, C. Lowe, D. Sadoway, C. Carter and C. Ashe, “Cross-disciplinary molecular science education in introductory science courses: An NSDL MatDL Collection” In Proceedings of the 8th ACM/IEEE-CS Joint Conference on Digital Libraries (pp. 70-73) Association for Computing Machinery, Inc. (2008).
  7. D. Yaron, M. Karabinos, K. Evans, J. Cuadros, J. Davenport, G. Leinhardt and J. Greeno, “The ChemCollective Digital Library”, Journal of Chemical Education, 86(1), 132 (2009).