个人简介

2013–present Professor, Carnegie Mellon University 1998–2013 Associate Professor, Carnegie Mellon University 1992–1998 Assistant Professor, Carnegie Mellon University 1990–1992 Postdoctoral Fellow, MIT 1990 Ph.D., Harvard University

研究领域

Polymer Theoretical & Computational

Computational Modeling of Organic Semiconductors A central goal of our research is to develop a reliable, semi-empirical quantum chemistry approach to the excited electronic states of conjugated polymers, and to use this to predict structure-property relationships of relevance to device design. Our techniques have greatly expanded the questions that can be addressed with the INDO (Intermediate Neglect of Differential Overlap) method. These include a dielectric model that provides the first consistent theory of both the neutral and charged excited states, and computational optimizations that allow calculations on ensembles of disordered structures, such that we can model amorphous materials. New Approaches to Semiempirical Electronic Structure Theory We have also begun development of new approaches to semi-empirical quantum chemistry that use machine learning to take better advantage of molecular similarity. We first create a set of ab initio data containing detailed data on how a functional group behaves in a hundreds of different chemical environments. The challenge is extracting from this data, sufficient information to predict its behavior in a new environment.

近期论文

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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). B. G. Janesko and D. Yaron, “Using molecular similarity to construct accurate semiempirical electronic structure theories”, J. Chem. Phys., 121(12), 5635-5645 (2004). 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). 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). B. G. Janesko and D. Yaron, “Functional group basis sets”, Journal of Chemical Theory and Computation, 1(2), 267-278 (2005). 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). 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). 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). 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). 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). 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). L. A. Liu and D. Yaron, “Modeling outer-sphere disorder in the symmetry breaking of PPV”, J. Chem. Phys., 130(15), 154701-154710 (2009). N. M. Albu, E. Bergin and D. Yaron, “Computational Design of a Light-Driven Molecular Motor”, J. Phys. Chem. A, 113, 7090-6 (2009). 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). 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). W. Barford, N. Paiboonvorachat and D. Yaron, “Second-order dispersion interactions in p-conjugated polymers” J. Chem. Phys. 134, 234101 (2011). N. Albu and D. Yaron “Brownian Dynamics Simulations of Excited-State Relaxation in Conjugated Polymers”, Journal of Physical Chemistry C, 117, 12299 (2013). N. Albu and D. Yaron “Brownian Dynamics Simulations of Charge Mobility on Conjugated Polymers in Solutions”, Journal of Chemical Physics , 138 224902 (2013). M. Tanha, S. Kaul, A. Cappiello, G. Gordon, and D. Yaron “Embedding parameters in ab initio theory to develop well-controlled approximations based on molecular similarity”, Journal of Chemical Theory and Computation, (Submitted). 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 C, (Submitted).