Phone: (949) 824-0674
Fax: (949) 824-8571
Email: etapavic[at]uci.edu
Office: NSII 1208

• Docteur ès Sciences, École Polytechnique Fédérale de Lausanne 2008
  Supervisor: U. Röthlisberger
• Diplom-Chemiker, Universität Bayreuth, 2003
  Supervisor: P. Rösch

• Excited state dynamics
• Non-adiabatic decay
• Time-dependent Density Functional Theory
• Photochemistry of vitamin D
• Atmospheric and environmental chemistry

This is a simulation of the of the first step in vitamin D photosynthesis, the ring-opening of provitamin D to form previtamin D. The simulation was done using the time-dependent density functional theory surface hopping method as implemented in TURBOMOLE.

White background indicates that the molecule is in the ground state, purple background symbolizes excitation by UV light, yellow background indicates that the molecule is in the first excited singlet state. The total simulation time of this movie is 2.6 ps.

More details:
Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations, E. Tapavicza, A. M. Meyer, F. Furche, Phys. Chem. Chem. Phys. 13 20986-20998 (2011) .

1. Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations
   E. Tapavicza, A. M. Meyer, F. Furche
   Phys. Chem. Chem. Phys. 13 20986-20998 (2011)
   doi: 10.1039/C1CP21292C
2. Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths
   I. Tavernelli, E. Tapavicza, U. Rothlisberger
   Journal of Molecular Structure: THEOCHEM 914 1-3 (2009)
   doi:10.1016/j.theochem.2009.04.020
3. Tuning the Efficacy of Ruthenium(II)-Arene (RAPTA) Antitumor Compounds with Fluorinated Arene Ligands
   A.K. Renfrew, A.D. Phillips, E. Tapavicza, R. Scopelliti, U. Rothlisberger and P.J. Dyson
   Organometallics 28 17 (2009)
   doi:10.1021/om900345n
4. Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor-Acceptor Molecule
   E. Tapavicza, I. Tavernelli and U. Rothlisberger
   J. Phys. Chem. A 113 (2009)
   doi:10.1021/jp901356k
5. Nonadiabatic coupling vectors within linear response time-dependent density functional theory
   I. Tavernelli, E. Tapavicza, and U. Rothlisberger
   J. Chem. Phys. 130 124107 (2009)
   doi:10.1063/1.3097192
6. Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
   E. Tapavicza, I. Tavernelli, U. Rothlisberger, C. Filippi, M. E. Casida
   J. Chem. Phys. 129 124108 (2008)
   DOI:10.1063/1.2978380
7. Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory
   E. Tapavicza, I-C. Lin, O. A. von Lilienfeld, I. Tavernelli, U. Rothlisberger
   J. Chem. Theo. Comp. 3 1673-1679
   DOI:10.1021/ct700049s
8. Trajectory surface hopping within linear response time-dependent density-functional theory
   E. Tapavicza, I. Tavernelli and U. Rothlisberger
   Phys. Rev. Lett. 98 023001
   DOI:10.1103/PhysRevLett.98.023001
9. Quantum mechanical/molecular mechanical (OM/MM) car-parrinello Simulations in excited states
   M.E. Moret, E. Tapavicza, L. Guidoni, U. F. Rohrig,M. Sulpizi,I, Tavernelli,U. Rothlisberger
   Chimia 59 493-498 (2005)
   DOI:10.2533/000942905777676128

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