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Basile Curchod

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Publications associées (37)

Unravelling the Potential for Dithienopyrrole Sensitizers in Dye-Sensitized Solar Cells

Michael Graetzel, Jacques-Edouard Moser, Mohammad Khaja Nazeeruddin, Robin Humphry-Baker, Joël Teuscher, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Negar Ashari Astani, Aswani Yella, Julien Edouard Frey, Peng Gao, Lauren Elizabeth Polander

Two D−π−A dyes based on the dithieno[3,2-b:2′,3′-d]pyrrole π-bridge (DTP) were synthesized, characterized using UV−vis absorption spectroscopy and electrochemistry, modeled using quantum chemical calculations, and used as sensitizers in dye-sensitized sola ...

Amer Chemical Soc2013

Excited State Dynamics with Quantum Trajectories

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) is used in combination with DFT and LR-TDDFT to ...

Schweizerische Chemische Gesellschaft2012

Nanocomposites containing neutral blue emitting cyclometalated iridium(III) emitters for oxygen sensing

Michael Graetzel, Mohammad Khaja Nazeeruddin, Davide Di Censo, Rosario Scopelliti, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Il Jung

The behavior toward oxygen sensing of nanocomposites made of the aluminum oxide-hydroxide nanostructured solid support (AP200/19) and neutral blue emitting cyclometalated iridium(III) complexes was studied. The results are compared with the same dyes immob ...

2012

Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes

Michael Graetzel, Mohammad Khaja Nazeeruddin, Rosario Scopelliti, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Julien Edouard Frey

Investigations of blue phosphorescent organic light emitting diodes (OLEDs) based on [Ir(2-(2,4-difluorophenyl)pyridine)(2)(picolinate)] (FIrPic) have pointed to the cleavage of the picolinate as a possible reason for device instability. We reproduced the ...

2012

A Simple Approach to Room Temperature Phosphorescent Allenylidene Complexes

Michael Graetzel, Mohammad Khaja Nazeeruddin, Davide Di Censo, Rosario Scopelliti, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Wiley-Blackwell2012

Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes

Michael Graetzel, Mohammad Khaja Nazeeruddin, Rosario Scopelliti, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Frédéric Steimer

A series of homologous bis-cyclometalated iridium(III) complexes Ir(2,4-di-X-phenyl-pyridine)2(picolinate) (X = H, F, Cl, Br) HIrPic, FIrPic, ClIrPic, and BrIrPic has been synthesized and characterized by NMR, X-ray crystallography, UV–vis absorption and e ...

2012

Simulations of X-ray absorption spectra: the effect of the solvent

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

We perform quantum mechanics/molecular mechanics molecular dynamics simulations on the Pt-2(P2O5H2)(4) (abbreviated PtPOP) complex; in water, dimethylformamide and ethanol. These are used to calculate the ground state X-ray absorption spectrum of the ...

2012

Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) simulations of Adiabatic and Nonadiabatic Ultrafast Phenomena

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Marilisa Neri, Pablo Campomanes Ramos, Stefano Vanni, Andrey Laktionov, Thomas James Penfold

A thorough theoretical description of ultrafast phenomena that occur in complex systems constitutes a formidable challenge. It not only necessitates the use of quantum mechanical methods that can describe ground and possibly even electronically excited sta ...

Schweizerische Chemische Gesellschaft2011

Local control theory in trajectory-based nonadiabatic dynamics

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

In this paper, we extend the implementation of nonadiabatic molecular dynamics within the framework of time-dependent density-functional theory in an external field described in Tavernelli et al. [Phys. Rev. A 81, 052508 (2010)] by calculating on-the-fly p ...

2011

Nonadiabatic Molecular Dynamics with Solvent Effects: a LR-TDDFT QM/MM Study of Ruthenium (II) Tris(bipyridine) in Water

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

The previously derived trajectory-based nonadiabatic molecular dynamics scheme [E. Tapavicza, I. Tavernelli, U. Rothlisberger, Phys. Rev. Lett. 98 (2007) 023001] is extended to include the coupling of the quantum system with a classically described environ ...

Elsevier2011

The Cause for Tremendous Acceleration of Chloride Substitution via Base Catalysis in the Chloro Pentaammine Cobalt(III) Ion

François Rotzinger, Basile Curchod

The base hydrolysis reaction of Co(NH3)5Cl2+ was investigated using density functional theory and molecular orbital methods. Geometries and energies of conjugate bases, intermediates, transition states, and minimum energy crossing points were computed. For ...

2011

Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Marilisa Neri, Pablo Campomanes Ramos, Stefano Vanni, Elizabeth Claire Brunk, Manuel Dömer, Andrey Laktionov, Negar Ashari Astani, Polydefkis Diamantis, Thomas James Penfold, Giulia Palermo

The Laboratory of Computational Chemistry and Biochemistry is active in the development and application of first-principles based simulations of complex chemical and biochemical phenomena. Here, we review some of our recent efforts in extending these metho ...

2011

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

The non-relativistic quantum dynamics of nuclei and electrons is solved within the framework of quantum hydrodynamics using the adiabatic representation of the electronic states. An on-the-fly trajectory-based nonadiabatic molecular dynamics algorithm is d ...

Royal Society of Chemistry2011

Reactions of Alkynes with [RuCl(cyclopentadienyl)] Complexes: The Important First Steps

Kay Severin, Rosario Scopelliti, Euro Solari, Ursula Röthlisberger, Basile Curchod, Barnali Dutta, Pablo Campomanes Ramos

Cyclopentadienyl-ruthenium half-sandwich complexes with 2-bound alkyne ligands have been suggested as catalytic intermediates in the early stages of Ru-catalyzed reactions with alkynes. We show that electronically unsaturated complexes of the formula [RuCl ...

2010

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Andrey Laktionov

Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and nonadiabatic coupling vectors within linear response time-dependent density functional theory using a set of auxiliary many-electron wavefunctions [ I. Tavernelli, E. Tap ...

American Institute of Physics2010

Mixed quantum-classical dynamics with time-dependent external fields: A time-dependent density-functional-theory approach

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

A mixed quantum-classical method aimed at the study of nonadiabatic dynamics in the presence of external electromagnetic fields is developed within the framework of time-dependent density functional theory. To this end, we use a trajectory-based descriptio ...

2010

On nonadiabatic coupling vectors in time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

In this note, we show that the development for the calculation of nonadiabatic coupling vectors in the framework of TDDFT introduced by the authors in the series of recent publications [E. Tapavicza , Phys. Rev. Lett.98, 023001 (2007); I. Tavernelli , J. C ...

American Institute of Physics2009

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