Publications de Enrico Marko Tapavicza

Tuning the efficacy of ruthenium(II)-arene (RAPTA) antitumour compounds with fluorinated arene ligands

Rosario Scopelliti, Paul Joseph Dyson, Ursula Röthlisberger, Enrico Marko Tapavicza, Andrew Douglas Phillips, Anna Katherine Renfrew

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 Society2009

Non-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 ...

2009

Ab Initio Excited State Properties and Dynamics of a Prototype sigma-Bridged-Donor-Acceptor Molecule

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

2009

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 ...

2009

Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

Enrico Marko Tapavicza

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 ...

EPFL2008

Mixed Time-Dependent Density-Functional/Classical Trajectory Study of Oxirane Photochemistry

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

2008

Study of weakly bonded carbon compounds using dispersion corrected density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld, Enrico Marko Tapavicza, I-Chun Lin

2007

Trajectory surface hopping within linear response time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

2007

Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states

Marc-Etienne Moret, Ursula Röthlisberger, Leonardo Guidoni, Ivano Tavernelli, Enrico Marko Tapavicza

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