Publications:

  • Curriculum Vitae  CV
  • "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, (c) 2007. 
  • "Understanding quantum solvation dynamics using projections of molecular motions in mixed quantum/classical molecular dynamics simulations of solvated electrons in tetrahydrofuran (THF) " In Preparation.
  • "Ground and excited state mixed quantum/classical molecular dynamics simulations of pi-stacked PPV oligomers," In Preparation.

 

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Contact:

  • Email: mbedard.hearn@gmail.com