Partnership in International Research and Education, NSF Program

Collaborative Research Projects

• Electronic structure calculations of potential energy surfaces and direct dynamics simulations of the electronic non-adiabatic dynamics for the O + C₂H₄ and O₂ + C₂H₄ chemical reactions ( K. Park, A. West, W. L. Hase, T. L. Windus, M. Persico, G. Granucci, H. Lischka, B. Sellner ).
  
  
• Theory and implementation of transitions between states with different spin in the surface hopping framework ( G. Granucci, M. Persico, G. Spighi ).
  
  
• Direct dynamics simulations of projectile ion reactions and charge transfers in collisions with organic surfaces ( S. Vásquez, E. Martinez-Núñez, J. J. Nogueria, W. L. Hase, G. L. Barnes ).
  
  
• Development of software for performing QM and QM/MM ab initio and semi-empirical electronic non-adiabatic direct dynamics simulations (T. L. Windus, W. L. Hase, M. Persico, G. Granucci ).
  
  
• Photochemistry of DNA fragments via semiclassical nonadiabatic dynamics ( A. N. Alexandrova, J. C. Tully, G. Granucci ).
  
  
• Photodynamics simulations of thymine ( J. Szymczak, M. Barbatti, T. L. Windus, D. Nachtigallova, H. Lischka ).
  
  
• Development of algorithms for chemical dynamics simulations ( W. L. Hase, M. Persico, G. Granucci ).
  
  

Junior Summer Abroad Research Projects

• Summer Abroad 2008 Projects:
  
  
O(³P) + C₂H₄ potential energy surface ( J. Kretchmer, A. West, T. L. Windus, H. Lischka ).

O₂ + C₂H₄ singlet and triplet potential energy surfaces ( E. Raheja, K. Park, W. L. Hase, H. Lischka ).

Photodynamics simulation of thymine ( J. T. Soo Hoo, J. A. Adkins, J. J. Szymczak, T. L. Windus, H. Lischka ).

Soft-landing of silyl ions onto a perfluorinated self-assembled monolayer surface ( R. Harris, J. J. Nogueria, W. L. Hase, S. Vásquez, E. Martinez-Núñez ).

• Summer Abroad 2009 Projects:
  
  
Potential energy surfaces for the photodissociation of CH₃Cl ( G. Medders, G. Granucci ).

Trajectory integration with potential energy discontinuities ( P. Hurd, T. Cusati, M. Persico ).

Reactions of protonated peptide ions with organic surfaces ( K. Young, G. Barnes, W. L. Hase ).

Surface-induced dissociation of peptide ion multimers ( J. Sumpter, K. Park, and W. L. Hase ).

O(¹D) + C₂H₄ potential energy surface ( J. Lynch, A. West, T. L. Windus ).

Extension of path integral methods to nonadiabatic dynamics ( P. Spoutz, P. Shushkov, J. C. Tully ).

• Summer Abroad 2010 Projects:
  
  
MCSCF study of the structure of uranium tetrafluoride (Dan Ferguson, George Schoendorff).

Photochemistry of adenine tautomers (Danyal Floisand, Matthew Siebert).

Soft-landing of peptides on SAM surfaces (Chris Sosa, Juan J. Nogueira).

An algorithm for microcanonical sampling at a conical intersection (Joshua Engelkemier, Kyoyeon Park, William L. Hase).

Energy transfer in collisions of rare gases with acetylene and vinilydene (Jerilyn Valentine, Emilio Martinez-Núñez).

Extension of ring polymer molecular dynamics to non-adiabatic processes (Richard Li, Philip Shuskov).

• Summer Abroad 2011 Projects:
  
  
Development and Application of Ring Polymer Molecular Dynamics for Unimolecular Reactions (S. Gold, N. Hurley, P. Shuskov, and J. Tully) .

Direct Dynamics Simulations of the HBr⁺ + CO₂ --> HOCO⁺ + Br Reaction for HBr⁺ in the ²PI_3/2 and ²PI_1/2 Spin-Orbit States (N. Washington, A. Aquino, W. L. Hase, M. Persico, G. Granucci, M. Siebert, and T. L. Windus) .

Computational Studies of Organic Photovoltaics (S. Shtepani, A. Daily, F. Plasser, and H. Lischka).

Development of a Graphical Processing Unit (GPU) Code for the Evaluation of Electron Repulsion Integrals (C. Kubicki, G. Schoendorff, and T. L. Windus).

Research Publications

• Neil Shenvi, J. R. Schmidt, Stephen T. Edwards, and John C. Tully, "Efficient Discretization of the Continuum Through Complex Contour Deformation", Physical Review A 78, 022502 (2008).
  
  
• George L. Barnes and William L. Hase, "NH₄⁺ + CH₄ Collisions as a Possible Analogue to Protonated Peptide/Surface-Induced Dissociation", Journal of Physical Chemistry A 113, 7543 (2009).
  
  
• Aaron C. West, Joshua S. Kretchmer, Bernhand Sellner, Kyoyeon Park, William L. Hase, Hans Lischka, and Theresa L. Windus, "O(³P) + C₂H₄ Potential Energy Surface: Study at the Multireference Level", Journal of Physical Chemistry A 113, 12663 (2009).
  
  
• J. J. Szymczak, M. Barbatti, J. T. Soo Hoo, J. A. Adkins, Th. L. Windus, D. Nachtigallova and H. Lischka, "Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State", Journal of Physical Chemistry A 113, 12686 (2009).
  
  
• George L. Barnes and William L. Hase, "Energy Transfer, Unfolding, and Fragmentation Dynamics in Collisions of N-Protonated Octaglycine with an H-SAM Surface", Journal of American Chemical Society 131, 17185 (2009).
  
  
• T. L. Windus, E. J. Bylaska, J. Andzelm, N. Govind, "Nanoscale Computations with NWChem", J. Comp. Theor. Nano. 6, 1297 (2009).
  
  
• Y. Zhuang, W. L. Hase, P. Khadka, U. Lourderaj, and S. Baidya, "A Ubiquitous Tool for Education in Chemical Dynamics Simulations", Ubiquitous Learning : An International Journal 1, 3 (2009).
  
  
• P. Hurd, T. Cusati, and M. Persico, "Trajectory Integration with Potential Energy Discontinuities", Journal of Computational Physics 229, 2109 (2010).
  
  
• K. Park,A.West, E. Raheja, B. Sellner, H. Lischka, T. L. Windus, and W. L. Hase, "Singlet and Triplet Potential Surfaces for the O₂ + C₂H₄ Reaction", Journal of Chemical Physics 133, 184306 (2010).
  
  
• Anastassia N. Alexandrova, John C. Tully and Giovanni Granucci, "Photochemistry of DNA Fragments via Semiclassical Nonadiabatic Dynamics", Journal of Physical Chemistry B 114, 12116 (2010).
  
  
• Giovanni Granucci, Gregory Medders and Ana Maria Velasco, "Potential Energy Surfaces of the First Three Singlet States of CH₃Cl", Chemical Physics Letters 500, 202 (2010).
  
  
• J. J. Nogueira, S. S. Vásquez, U. Lourderaj, W. L. Hase, and E. Martínez-Núñez, "Dynamics Simulations of CO₂ in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled Monolayer", Journal of Physical Chemistry C 114, 18455-18464 (2010).
  
  
• H. Wu, M. Rahman, J. Wang, U. Lourderaj, W. L. Hase, and Y. Zhuang, "Higher-Accuracy Schemes for Approximating the Hessian from Electronic Structure Calculations in Chemical Dynamics Simulations", Journal of Chemical Physics 133, 074101 (2010).
  
  
• R. A. Relph, T. L. Guasco, B. M. Elliott, M. Z. Kamrath, A. B. McCoy, R. P. Steele, D. P. Schofield, K. D. Jordan, A. A. Viggiano, E. E. Ferguson, M. A. Johnson, "How the Shape of an H-Bonded Network Controls Proton-Coupled Water Activation in HONO Formation", Science 327, 308 (2010).
  
  
• G. L. Barnes, K. Young, L.Yang, and W. L. Hase, "Fragmentation and Reactivity in Collisions of Protonated Diglycine with Chemically Modified F-SAM Surfaces", Journal of Chemical Physics 134, 094106 (2011).
  
  
• Juan J. Nogueira, Antonio Sanchez-Coronilla, Jorge M. Marques, William L. Hase, Emilio Martinez-Núñez, and Saulo A. Vázquez, "Intermolecular Potentials for Simulations of Collisions of SiNCS⁺ and (CH₃)₂SiNCS⁺ Ions with Fluorinated Self-Assembled Monolayers", Chemical Physics, in press
  
  
• Kyoyeon Park, Joshua Engelkemier, Maurizio Persico, Paranjothy Manikandan, and William L. Hase, "Algorithms for Sampling a Quantum Microcanonical Ensemble of Harmonic Oscillators at Potential Minima and Conical Intersections", Journal of Physical Chemistry A 115, 6603 (2011).
  
  
• Giovanni Granucci, and Maurizio Persico, "Gradients for Configuration Interaction Energies with Spin-Orbit Coupling in a Semiempirical Framework", Journal of Computational Chemistry 32, 2960 (2011).
  
  
• A. Aquino, H. Lischka, and W.L. Hase, "Exciton dynamics and charge-transfer in DNA", "in preparation".
  
  
• L. Cwiklik, A.J.A. Aquino, M. Vazdar, P. Jurkiewickz, J. Pittner, M. Hof, and H. Lischika, "Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantam Mechanics and Classical Molicular Cynamics Study", Journal of Physical Chemistry A115, 11428 (2011).
  
  
• F. Plasser, M. Barbatti, A. J. A. Aquino and H. Lischka, "Electronically Excited States and Photodynamics: A Continuing Challenge", Theor. Chem. Acc. 131, 1073 (2012).
  
  
• P. G. Szalay, Th. Muller, G. Gidofalvi, H. Lischka and R. Shepard,"Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications", Chem. Rev.112, 108-181 (2012).