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Ivano Tavernelli

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Publications associées (123)

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

Enhanced Sampling Molecular Dynamics Identifies PrPSc Structures Harboring a C-Terminal beta-Core

Ursula Röthlisberger, Ivano Tavernelli, Maria Carola Colombo

We perform a replica exchange molecular dynamics simulation corresponding to a 2.8 mu s total time for the extensive enhanced sampling of the conformational space of the C-terminal part (residues 124-226) of the mouse prion protein (PrP); 1.3% of the confo ...

Amer Chemical Soc2012

Ultrafast anisotropic x-ray scattering in the condensed phase

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

The advent of x-ray free electron lasers offers new opportunities for x-ray scattering (XRS) studies of ultrafast molecular dynamics in liquids, which have so far been limited to the 100 ps resolution of synchrotrons. In particular, anisotropic XRS induced ...

Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2012

Integrating computational methods to retrofit enzymes to synthetic pathways

Ursula Röthlisberger, Ivano Tavernelli, Vassily Hatzimanikatis, Marilisa Neri, Elizabeth Claire Brunk

Microbial production of desired compounds provides an efficient framework for the development of renewable energy resources. To be competitive to traditional chemistry, one requirement is to utilize the full capacity of the microorganism to produce target ...

Wiley-Blackwell2012

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

Ultrafast Nonadiabatic Fragmentation Dynamics of Doubly Charged Uracil in a Gas Phase

Ivano Tavernelli, Pablo Lopez Tarifa

A combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods is used to investigate fragmentation of doubly charged gas-phase uracil in collisions with 100 keV protons. The results are in good agreement with ion ...

2011

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

Cold Ion Spectroscopy Reveals the Intrinsic Structure of a Decapeptide

Oleg Boyarkine, Thomas Rizzo, Ursula Röthlisberger, Ivano Tavernelli, Matteo Guglielmi, Natalia Nagornova, Manuel Dömer

Wiley-VCH Verlag GmbH2011

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

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Marilisa Neri, Stefano Vanni

Understanding the binding mode of agonists to adrenergic receptors is crucial to enabling improved rational design of new therapeutic agents. However, so far the high conformational flexibility of G protein-coupled receptors has been an obstacle to obtaini ...

Public Library of Science2011

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

Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

Majed Chergui, Paul Beaud, Ivano Tavernelli, Amal El Nahhas, Van Thai Pham, Renske Marjan van der Veen, Frederico Alves Lima, Thomas James Penfold

Picosecond and femtosecond X-ray absorption spectroscopy is used to probe the changes of the solvent shell structure upon electron abstraction of aqueous iodide using an ultrashort laser pulse. The transient L-1,L-3 edge EXAFS at 50 ps time delay points to ...

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

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

Role of Aggregation in Rhodopsin Signal Transduction

Ursula Röthlisberger, Ivano Tavernelli, Marilisa Neri, Stefano Vanni

Many G protein-coupled receptors (GPCRs) are known to form dimers or even oligomers, and these aggregated states have been proposed as functional units responsible for signal transduction and G protein activation. However, the nature of their involvement h ...

2010

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