Lisandro Hernández de la Peña
           Assistant Professor -- Physical Chemistry
           
           Department of Chemistry & Biochemistry 
           Kettering University
           lhernand@kettering.edu







    Research interests

              Theoretical chemical physics, statistical mechanics, condensed matter theory,   
              molecular dynamics, Monte Carlo method, coarse-grain modeling, quantum dynamics, 
              path integral methods, non-equilibrium statistical mechanics.



    Teaching

              CHEM 361. Physical Chemistry I  
              CHEM 363. Physical Chemistry II
              CHEM 492. Topics in Physical Chemistry





    Selected Publications

• Quantum effects on the free energy of ionic water clusters evaluated by nonequilibrium computational methods
  L. Hernández de la Peña and G. H. Peslherbe, J. Phys. Chem. B 114, 5404 (2010)




• Quantum free energy differences from non-equilibrium path-integrals: II. Convergence properties for the harmonic oscillator
  R. van Zon, L. Hernández de la Peña, G. H. Peslherbe and J. Schofield, Phys. Rev. E 78, 041104 (2008)
  [cited in Annual Review of Condensed Matter Physics 2, 329 (2011)]




• Quantum free energy differences from non-equilibrium path-integrals: I. Methods and numerical application
  R. van Zon, L. Hernández de la Peña, G. H. Peslherbe and J. Schofield, Phys. Rev. E 78, 041103 (2008)
  [cited in Annual Review of Condensed Matter Physics 2, 329 (2011)]



• Discontinuous molecular dynamics for rigid bodies: Applications
  L. Hernández de la Peña, R. van Zon, J. Schofield and S. B. Opps, J. Chem. Phys. 126, 074106 (2007)




• Discontinuous molecular dynamics for semi-flexible and rigid bodies
  L. Hernández de la Peña, R. van Zon, J. Schofield and S. B. Opps, J. Chem. Phys. 126, 074105 (2007)
  [selected for Virtual Journal of Biological Research, March 1 (2007)]



• Quantum effects in liquid water and ice: Model dependence
  L. Hernández de la Peña and P. G. Kusalik, J. Chem. Phys. 125, 054512 (2006)




• Quantum effects in ice Ih
  L. Hernández de la Peña, M. S. Gulam Razul and P. G. Kusalik, J. Chem. Phys. 123, 144506 (2005)




• Effects of quantization on the properties of liquid water
  L. Hernández de la Peña, M. S. Gulam Razul and P. G. Kusalik, J. Phys. Chem. A 109, 7236-7241 (2005)




• Temperature dependence of quantum effects in liquid water
  L. Hernández de la Peña and P. G. Kusalik, J. Am. Chem. Soc. 127, 5246-52 (2005)
  [selected for Molecular Modeling & Computational Chemistry Results: MMCC-Results 14, 4 (2005)]




• Quantum effects in light and heavy liquid water: A rigid body centroid molecular dynamics study
  L. Hernández de la Peña and P. G. Kusalik, J. Chem. Phys. 121, 5992-6002 (2004)
  [cited in Science 315, 1249 (2007)]




• The rotational centroid and its application in quantum molecular dynamics simulations
  L. Hernández de la Peña and P. G. Kusalik, Mol. Phys. 102, 927-938 (2004)

    Molecular Movies

• Nonequilibrium methods in quantum systems.
  An iodide ion is pulled through a cluster of 64 quantum water molecules (PMF calculation).

• Coarse grained modeling of condensed matter systems (using DMD).
  The simulation of liquid methane.


The simulation of liquid benzene at room temperature.
The collision dynamics for benzene molecules.

• Quantum effects on the thermodynamics of ionic solvation in water.
  An iodide ion is micro-solvated by a cluster of water molecules in the path integral picture.