Lisandro Hernández de la Peña
           Associate Professor of Chemistry
           
           Department of Natural Sciences 
           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 237. General Chemistry II
              CHEM 361. Physical Chemistry I  
              CHEM 363. Physical Chemistry II
              CHEM 492. Topics in Physical Chemistry





    Selected Publications

• A Simplified Poschl-Teller Potential: An Instructive Exercise for Introductory Quantum Mechanics
  E. Brown and L. Hernández de la Peña, J. Chem. Educ. 95 ,1989 (2018)





• Formulation of State Projected Centroid Molecular Dynamics: Microcanonical Ensemble and Connection to the Wigner Distribution
  L. Orr, L. Hernández de la Peña and P.-N. Roy, J. Chem. Phys. 146, 214116 (2017)





• Sum Rule Constraints and The Quality of Approximate Kubo Transformed Correlation Functions
  L. Hernández de la Peña, J. Phys. Chem. B 120, 965 (2016)





• Solving Simple Kinetics Without Integrals
  L. Hernández de la Peña, J. Chem. Educ. 93, 669 (2016)





• On the zero temperature limit of the Kubo-transformed quantum time correlation function
  L. Hernández de la Peña, Mol. Phys. 112, 929 (2014)




• 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 Annu. Rev. Condens. Matter Phys. 2, 329 (2011); Time: Poincare Seminar 2010 (Progress in Mathematical Physics) by B. Duplantier]




• 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 Annu. Rev. Condens. Matter Phys. 2, 329 (2011); Time: Poincare Seminar 2010 (Progress in Mathematical Physics) by B. Duplantier]



• 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)
  [cited in Nature Physics 9, 554 (2013)]



• 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: Event-Driven Dynamics (or DMD).
  The simulation of liquid methane.
  

  The simulation of liquid benzene at room temperature.
  

  The collision dynamics of 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.