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Basile Curchod

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Related publications (36)

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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

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

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

Basile Curchod, Anne-Clémence Corminboeuf, Alberto Fabrizio, Antonio Prlj

Ab initio molecular electronic structure computations of thiophene-based compounds constitute an active field of research prompted by the growing interest in low-cost materials for organic electronic devices. In particular, the modeling of electronically e ...

2015

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, 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

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

Excited State Dynamics of Thiophene and Bithiophene: New Insights into Theoretically Challenging Systems

Basile Curchod, Anne-Clémence Corminboeuf, Antonio Prlj

The computational elucidation and proper description of the ultrafast deactivation mechanisms of simple organic electronic units, such as thiophene and its oligomers, is as challenging as it is contentious. A comprehensive excited state dynamics analysis o ...

Royal Society of Chemistry2015

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

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 Based on Trajectories

Ivano Tavernelli, Basile Curchod, Marine Eva Fedora Bouduban

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on ...

MDPI AG2014

Structure-property relationships based on Hammett constants in cyclometalated iridium(III) complexes: their application to the design of a fluorine-free FIrPic-like emitter

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

While phosphorescent cyclometalated iridium(III) complexes have been widely studied, only correlations between oxidation potential EOX and Hammett constant sigma, and between the redox gap (Delta E-REDOX = E-OX-E-RED) and emission or absorption wavelength ...

2014

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

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

Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells

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

Wiley-Blackwell2013

Nonadiabatic dynamics of complex molecular systems based on time-dependent density fucntional theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Amer Chemical Soc2013