The Yaron Research Group


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), 5, 3175 (2009).
  51. A. L. Stadler, B. R. Renikuntla, D. Yaron, A. S. Fang, B. A. Armitage, “Substituent Effects on the Assembly of Helical Cyanine Dye Aggregates in the Minor Groove of a DNA Template”, Langmuir 27, 1472-1479 (2011).
  52. W. Barford, N. Paiboonvorachat and D. Yaron, “Second-order dispersion interactions in p-conjugated polymers” J. Chem. Phys. 134, 234101 (2011).
  53. N. Albu and D. Yaron, “Brownian Dynamics Simulations of Excited-State Relaxation in Conjugated Polymers”, Journal of Physical Chemistry C, 117, 12299 (2013). [download PDF]
  54. N. Albu and D. Yaron, “Brownian Dynamics Simulations of Charge Mobility on Conjugated Polymers in Solutions”, Journal of Chemical Physics , 138 224902 (2013). [download PDF]
  55. Y. Qiu, J. C. Worch, D. N. Chirdon, A. Kaur, A. B. Maurer, S. Amsterdam, C. Collins, T. Pintauer, D. J. Yaron, S. Bernhard and K. J. T. Noonan, “Tuning Thiophene with Phosphorus: Synthesis and Electronic Properties of Benzobisthiaphospholes”, Chemistry - A European Journal, 20 (25), 7746–7751 (2014).
  56. M. Tanha, S. K. Chakraborty, B. Gabris, A. S. Waggoner, G. Salama and D. Yaron, “Computational and Experimental Characterization of a Fluorescent Dye for Detection of Potassium Ion Concentration”, Journal of Physical Chemistry A 118(42), 9837-9843 (2014).[download PDF]
  57. C. Collins and D. J. Yaron, “Developing Coarse-Grained Site Models for Excited Electronic States of Conjugated Polymers.” In Proceedings of SPIE 9549, Physical Chemistry of Interfaces and Nanomaterials XIV, edited by Sophia C. Hayes and Eric R. Bittner. Vol. 9549 (2015).
  58. C. Legaspi, L. A. Peteanu and D. J. Yaron, “Modeling Field-Induced Quenching in Poly(p-Phenylene Vinylene) Polymers and Oligomers.” The Journal of Physical Chemistry. B 119 (24) 7625–34 (2015).
  59. E. E. Rastede, M. Tanha, D. Yaron, S. C. Watkins, A. S. Waggoner and B. A. Armitage “Spectral Fine Tuning of Cyanine Dyes: Electron Donor-Acceptor Substituted Analogues of Thiazole Orange.” Photochemical & Photobiological Sciences: Official Journal of the European Photochemistry Association and the European Society for Photobiology 14 (9). The Royal Society of Chemistry: 1703–12 (2015).
  60. M. Tanha, T. H. Huang, G. J. Gordon, and D. J. Yaron, “Imitation Learning for Accelerating Iterative Computation of Fixed Points in Quantum Chemistry.” Paper presented at the 12th European Workshop on Reinforcement Learning (EWRL 2015), Lille, France, July (2015).
  61. H. Li and D. J. Yaron, “A Least-Squares Commutator in the Iterative Subspace Method for Accelerating Self-Consistent Field Convergence” Journal of Chemical Theory and Computation, 12 (11), pp 5322–5332 (2016).
  62. C. H. Tsai, A. Fortney, Y. Qiu, R. R. Gil, D. J. Yaron, T. Kowalewski, and K. J. T. Noonan, “Conjugated polymers with repeated sequences of group 16 heterocycles synthesized through catalyst-transfer polycondensation” Journal of the American Chemical Society, 138 (21), pp 6798–6804 (2016).
  63. E. Gottlieb, M. Kopec, M. Banerjee, J. Mohin, D. Yaron, K. Matyjaszewski, and T. Kowalewski, “In-Situ Platinum Deposition on Nitrogen-Doped Carbon Films as a Source of Catalytic Activity in a Hydrogen Evolution Reaction” ACS Applied Materials & Interfaces, 8 (33), pp 21531–21538 (2016).

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. J. L. Davenport, D. Yaron, D. Klahr, and K. Koedinger, “Development of conceptual understanding and problem solving expertise in chemistry”. In V. Sloutsky, B. Love, & K. McRae (Eds.), Proceedings of the Thirtieth Annual Conference of the Cognitive Science Society. (pp. 751-756) Cognitive Science Society. (2008).
  8. A. Borek, B. McLaren, M. Karabinos and D. Yaron, “How Much Assistance Is Helpful to Students in Discovery Learning?”, In U. Cress, V. Dimitrova, & M. Specht (Eds.), Proceedings of the Fourth European Conference on Technology Enhanced Learning, Learning in the Synergy of Multiple Disciplines (EC-TEL 2009), LNCS 5794, September/October 2009, Nice, France. 391-404. Springer-Verlag: Heidelberg. (2009).
  9. 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).
  10. D. Yaron, M. Karabinos, D. Lange, J. Greeno, and G. Leinhardt, “The ChemCollective: Virtual labs and online activities for introductory chemistry courses” Science, 328, 584-585 (2010).
  11. D. Yaron, M. Karabinos, K. Evans, J. Davenport, J. Cuadros and J. Greeno. “Learning Chemistry: What, When, and How?”, In M. K. Stein and L. Kucan (Eds.), Instructional Explanations in the Disciplines 41-50. Springer Science. (2010).
  12. D. Yaron, M. Karabinos, G. Leinhardt, J. Greeno, J. Davenport, B. McLaren, L. Bartolo, J. Portman, C. Ashe, C. W. Carter and D. Sadoway, “Instruction Online: Core Componentes for Reuse”, in R. Belford, J. W. Moore, and H. E. Pence (Eds.) Enhancing Learning with Online Resources, Social Networking, and Digital Libraries Washington, DC, Vol. 1060, pp 235-262. (2010).
  13. R. Baker, G. Moore, A. Wagner, J. Kalka, A. Salvi, M. Karabinos, C. Ashe and D. Yaron, “The Dynamics Between Student Affect and Behavior Occuring Outside of Educational Software.”, in S. D’Mello, A. Graesser, B. Schuller, J Martin (Eds.), Proceedings of the 4th bi-annual International Conference on Affective Computing and Intelligent Interaction Springer Berlin Heidelberg: Berlin, Heidelberg, Vol. 6974, pp. 14-24. (2011).
  14. J. Davenport, A. Rafferty, M. Timms, and D. Yaron. “ChemVLab+: Evaluating a Virtual Lab Tutor for High School Chemistry.”, The Proceedings of the 2012 International Conference of the Learning Sciences. Sydney, Australia. (2012).
  15. C. Ashe, and D. Yaron, “Designing analogy-based simulations to teach abstractions”, ACS Symposium Series “Pedagogic Roles of Animations and Simulations in Chemistry Courses”, 367-388 (2013).
  16. D. Adamson, C. Ashe, H. Jang, D. Yaron, and C. Rosé, “Intensification of group knowledge exchange with academically productive talk agents”. In Proceedings of the 10th International Conference on Computer Supported Collaborative Learning, Madison Wisconsin, July (2013).
  17. D. Adamson, A. Bharadwaj, A. Singh, C. Ashe, D. Yaron & C. P. Rosé, “Predicting Student Learning from Conversational Cues”. In Intelligent Tutoring Systems , (pp. 220-229). Springer International Publishing (2014).
  18. B. M. McLaren, T. van Gog, C. Ganoe, M. Karabinos & D. Yaron, “Exploring the Assistance Dilemma: Comparing Instructional Support in Examples and Problems”. In Intelligent Tutoring Systems (pp. 354-361). Springer International Publishing (2014).
  19. O. Amir, K. Gal, D. Yaron, M. Karabinos, R. Belford, “Plan Recognition and Visualization in Exploratory Learning Environments”. In Educational Data Mining (pp. 289-327). Springer International Publishing (2014).
  20. D. Yaron, “Reflections on the Curriculum Framework Underpinning the Redesigned Advanced Placement Chemistry Course”. Journal of Chemical Education, 91(9), pp. 1276-1279. (2014).
  21. J. L. Davenport, G. Leinhardt, J. Greeno, K. Koedinger, D. Klahr, M. Karabinos, & D. Yaron, “Evidence-Based Approaches to Improving Chemical Equilibrium Instruction.”, Journal of Chemical Education, 91(10), pp. 1517-1525. (2014).
  22. Y. Gal, O. Uzan, R. E. Belford, M. Karabinos, & D. Yaron, “Making Sense of Students’ Actions in an Open-Ended Virtual Laboratory Environment.”, Journal of Chemical Education, 92(4), pp. 610–616. (2015).
  23. B. McLaren, T. van Gog, C. Ganoe, M. Karabinos and D. Yaron, “Worked Examples are more Efficient for Learning than High-Assistance Instructional Software.”, International Journal of Artificial Intelligence in Education. Vol. 9112 Springer: 710-713 (2015).
  24. B. McLaren, T. van Gog, C. Ganoe, M. Karabinos and D. Yaron, “The Efficiency of Worked Examples Compared to Erroneous Examples, Tutored Problem Solving, and Problem Solving in Computer-Based Learning Environments.”, Computers in Human Behavior 55, Part A (February): 87–99. (2016).