Publications by Basile Curchod

Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N-Heterocyclic Olefins

Andrzej Sienkiewicz, Kay Severin, Rosario Scopelliti, Basile Curchod, Léonard Yannick Maurice Eymann, Farzaneh Fadaei Tirani, Yizhu Liu, Ophélie Marie Planes, Paul Varava, Andrei Shved

The reaction of nitrous oxide (N2O) with N-heterocyclic olefins (NHOs) results in cleavage of the N–O bond and formation of azo-bridged NHO dimers. The latter represent very electron-rich compounds with a low ionization energy. Cyclic voltammetry studies s ...

2019

Azo-MICs: Redox-Active Mesoionic Carbene Ligands Derived from Azoimidazolium Dyes

Kay Severin, Rosario Scopelliti, Euro Solari, Basile Curchod, Farzaneh Fadaei Tirani, Frederick Mark Chadwick

Wiley-VCH Verlag GmbH2019

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Sara Bonella, Mohammadhassan Valadan

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

2017

Synthesis, characterization and ab initio investigation of a panchromatic ullazine–porphyrin photosensitizer for dye-sensitized solar cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Ursula Röthlisberger, Basile Curchod, Magdalena Anna Marszalek, Negar Ashari Astani, Julien Edouard Frey, Simon Mathew

An ullazine unit was employed as a donor moiety in a donor-pi-acceptor (D-p-A) motif, employing the porphyrin macrocycle as a pi-system. Synthesis of this ullazine-porphyrin dyad containing sensitizer (SM63) was achieved and an investigation of the electro ...

Royal Society of Chemistry2016

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

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

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

Local Control Theory in Trajectory Surface Hopping Dynamics Applied to the Excited-State Proton Transfer of 4-Hydroxyacridine

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

The application of local control theory combined with nonadiabatic ab initio molecular dynamics to study the photoinduced intramolecular proton transfer reaction in 4-hydroxyacridine was investigated. All calculations were performed within the framework of ...

2015

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

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

Dye-sensitized solar cells with 13% efficiency achieved through the molecular engineering of porphyrin sensitizers

Michael Graetzel, Mohammad Khaja Nazeeruddin, Robin Humphry-Baker, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Negar Ashari Astani, Aswani Yella, Peng Gao, Simon Mathew

Dye-sensitized solar cells have gained widespread attention in recent years because of their low production costs, ease of fabrication and tunable optical properties, such as colour and transparency. Here, we report a molecularly engineered porphyrin dye, ...

2014

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

Derivation of spin-orbit couplings in collinear linear-response TDDFT: A rigorous formulation

Ivano Tavernelli, Basile Curchod, Thomas James Penfold

Using an approach based upon a set of auxiliary many-electron wavefunctions we present a rigorous derivation of spin-orbit coupling (SOC) within the framework of linear-response time-dependent density functional theory (LR-TDDFT). Our method is based on a ...

2014

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, 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

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

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

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

A Classical and Quantum Trajectory Description of Nonadiabatic Dynamics within Time-Dependent Density Functional Theory

Basile Curchod

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

Molecular Engineering of a Fluorene Donor for 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, 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