Person
Enrico Marko Tapavicza
This person is no longer with EPFL
Related publications (5)
Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths
Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza
Light-driven reactions constitute an important class of processes in physics, chemistry, and biology. The development of accurate and efficient computational tools for the study of excited states dynamics has thus become of primary importance. Recently, we ...
2009Non-adiabatic coupling vectors within linear response time-dependent density functional theory
Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza
A method is developed to compute the nonadiabatic coupling vectors (NACVs) between electronic ground and excited states as well as between any possible pair of excited states within the framework of linear response time-dependent density functional theory ...
2009Tuning the efficacy of ruthenium(II)-arene (RAPTA) antitumour compounds with fluorinated arene ligands
Paul Joseph Dyson, Rosario Scopelliti, Ursula Röthlisberger, Anna Katherine Renfrew, Andrew Douglas Phillips, Enrico Marko Tapavicza
A series of compounds of general formula [Ru(eta(6)-fluoroarene)(pta)Cl-2] (fluoroarene = C6H5F, C6H5CF3, and 1,4-C6H4CH3F; pta = 1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane) have been prepared and characterized spectroscopically. Additionally, X-ray dif ...
American Chemical Society2009Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes
Photoprocesses are ubiquitous in nature, science, and engineering. The understanding as well as the optimization of photochemical and photophysical properties of molecular systems requires computational tools that are able to describe the dynamical evoluti ...
EPFL2008Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states
Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza, Leonardo Guidoni, Marc-Etienne Moret
The combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. processes in complex environments. Here, we present a short ...
2005