Personne

Basile Curchod

Cette personne n’est plus à l’EPFL

Publications associées (34)

Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells

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

To improve their efficiency beyond the state-of-the-art, D-pi-A dyes must display increased spectral breadth and account for the physical limitations observed in the dye. sensitized solar cells. In particular, they should be designed to control the electro ...

Amer Chemical Soc2013

Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...

EPFL2013

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

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

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

Ivano Tavernelli, Basile Curchod

Recent advances in algorithms and computational hardware have enabled the calculation of excited states with time-dependent density functional theory (TDDFT) for large systems of O(1000) atoms. Unfortunately, the aqueous charge transfer problem in TDDFT (w ...

American Chemical Society2013

Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecula ...

Wiley-Blackwell2013

Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory

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

The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for whic ...

Schweizerische Chemische Gesellschaft2013

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

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

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we descr ...

Versita2013

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

Ivano Tavernelli, Basile Curchod

In this work, we present a complete derivation of the NonAdiabatic Bohmian DYnamics (NABDY) equations of motion. This approach naturally emerges from a transformation of the molecular time-dependent Schrodinger equation in the adiabatic representation of t ...

Amer Inst Physics2013

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

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

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

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

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