Michael J. Bedard-Hearn 


The University of Texas at Austin, Deptartment of Chemistry

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Publications:

  • "Hidden Breakdown of Linear Response: Projections of Molecular Motions in Nonequilibrium Simulations of Solvation Dynamics" J. Phys. Chem. A 107(24), 4773, (2003).
  • "Understanding Nonequilibrium Solute and Solvent Motions of through Molecular Projections: Computer Simulations of Solvation Dynamics in Tetrahydrofuran (THF)" J. Phys. Chem. B 107(51), 14464 (2003).
  • "The Role of Solvent Structure in the Absorption Spectrum of Solvated Electrons: Mixed Quantum/Classical Simulations in Tetrahydrofuran" J. Chem. Phys. 122, 134506 (2005).
  • "Mean-Field Dynamics with Stochastic Decoherence (MF-SD): A New Algorithm for Nonadiabatic Mixed Quantum/Classical Molecular Dynamics Simulations with Nuclear-Induced Decoherence" J. Chem. Phys. 123, 243106 (2006).
  • "Projections of Quantum Observables onto Classical Degrees of Freedom in Mixed Quantum/Classical Simulations: Understanding why Linear Response Fails for the Photoexcited Hydrated Electron" Phys. Rev. Lett. 97(13), 130403 (2006).
  • " Exploring the Role of Decoherence in Condensed Phase Nonadiabatic Dynamics: A Comparison of Different Mixed Quantum/Classical Simulation Algorithms for the Excited Hydrated Electron" J. Phys. Chem. 110(40), 20055 (2006).
  • "Moving Electrons with Light: Nonadiabatic Mixed Quantum/Classical Molecular Dynamics Simulations of the Relocalization of Photoexcited Solvated Electrons in Tetrahydrofuran (THF)" J. Chem. Phys. 125, 194509 (2006).
  • My Ph.D. Thesis from UCLA, 2007.
  • "Nonadiabatic mixed quantum-classical dynamic simulation of pi-stacked oligophenylenevinylenes," J. Phys. Chem. A 113, 3427 (2009).
  • “Nonadiabatic Simulations of Exciton Dissociation in PPV Oligomers,” J. Phys. Chem. A 114, 7661 (2010).
  • “Nonadiabatic molecular dynamics of PPV/C60 bulk heterojunctions,” manuscript in preparation.

 Links:

Contact:

  • Email: mbedard[dot]hearn[at]gmail[dot]com