Papers to Be Presented

There are six groups or teams.  Each team is responsible for presenting the 2 papers below that correspond to the team number.  Each group as been assigned a half hour slot on Friday 7/19 for the presentation of the two papers.  It is expected that you will all have read these papers before the presentations.  

Lecturer's Assigned Papers

  1. B. R, Landry and J. E, Subotnik, "How to recover Marcus theory with fewest switches surface hopping: Add just a touch of decoherence," J. Chem. Phys. 137, 22A513 (2012).
  2. E. H. Feng and G.E. Crooks, "The length of time's arrow," Phys. Rev. Lett. 101, 090602 (2008).
  3. J Kilmes and A Michaelides, "Advances and challenges in treating van der Waals forces in density functional theory" J. Chem. Phys. 137 120901 (2012).
  4. M. Assmann, G.  A.Worth, and  L. Gonzalez ,"9D nonadiabatic quantum dynamics through a four-state conical intersection: Investigating the homolysis of the O-O bond in anthracene-9,10-endoperoxide," J. Chem. Phys.  137 22A524 (2012).
  5. P. L. Geissler. "P. L. Geissler. "Water Interfaces, Solvation, and Spectroscopy", Annu. Rev. Phys. Chem. 64, 317 (2013).
  6. T. Van Voorhis, T. Kowalczyk, B. Kaduk, L.-P. Wang, C.-L. Cheng and Q. Wu, “The diabatic picture of electron transfer, reaction barriers and molecular dynamics,” Ann. Rev. Phys. Chem. 61, 149 (2010).
Team Assignments of the Award Winner's Papers
  1. A review article: M. G. Saunders and G. A. Voth, “Coarse-graining Methods for Computational Biology”, Annu. Rev. Biophys. 42, 73-93 (2013).
  2. W. G. Noid, J.-W. Chu, G. S. Ayton, V. Krishna, S. Izvekov, G. A. Voth, A. Das, and H. C. Andersen, “The Multiscale Coarse-graining Method I: A Rigorous Bridge between Atomistic and Coarse-grained Models” J. Chem. Phys. 128, 244114 (2008).
  3. J. F. Dama, A. V. Sinitskiy, M. McCullagh, J. Weare, B. Roux, A. R. Dinner, and G. A. Voth, “Theory of Ultra Coarse-Graining. I. General Principles”, J. Chem. Theor. Comp. 9, 2466–2480 (2013).
  4. A. I. Krylov, "Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space," Ann. Rev. Phys. Chem. 59, 433 – 462 (2008).
  5. K.B. Bravaya, B.L. Grigorenko, A.V. Nemukhin, and A.I. Krylov, Quantum chemistry behind bioimaging: Insights from ab initio studies of fluorescent proteins and their chromophores," Acc. Chem. Res. 45, 265 – 275 (2012).
  6. Y.A. Bernard, Y. Shao, and A.I. Krylov, "General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks", J. Chem. Phys. 136, 204103 (2012).