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Ivano Tavernelli

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Related publications (121)

Page 3 of 7

Prion versus Doppel Protein Misfolding: New Insights from Replica-Exchange Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli

The doppel (Dpl) and prion (PrP) proteins share a very similar fold (three helices and two short beta-strands), while they differ significantly in sequence (only 25% homologous) and in disease-related beta-rich conformations that occur for PrP only. In a p ...

American Chemical Society2013

Tris-heteroleptic Iridium Complexes Based on Cyclometalated Ligands with Different Cores

Ivano Tavernelli, Yanouk Cudré

A series of tris-heteroleptic iridium complexes of the form [Ir(CN-1)(CN-2)(acac)] combining 2-phenyl pyridine (ppy), 2-(2,4-difluorophenyl)pyridine (dFppy), 1-phenylpyrazole (ppz), and 1-(2,4-difluorophenyl)pyrazole (dFppz) as the CAN ligands have b ...

Amer Chemical Soc2017

In-situ mapping of the molecular arrangement of amphiphilic dye molecules at the TiO2 surface of dye sensitized solar cells

Michael Graetzel, Ursula Röthlisberger, Francesco Stellacci, Ivano Tavernelli, Nicolas Tétreault, Kislon Voitchovsky, Negar Ashari Astani, Hauke Arne Harms

Amphiphilic sensitizers are central to the function of dye-sensitized solar cells. It is known that the cells performance depends on the molecular arrangement and the density of the dye on the semiconductor surface, but a molecular-level picture of the cel ...

2015

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

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

Ivano Tavernelli

CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by ...

American Chemical Society2015

Observation of Ionic Lock Formation in Molecular Dynamics Simulations of Wild-Type Beta1 and Beta2 Adrenergic Receptors

Ursula Röthlisberger, Ivano Tavernelli, Marilisa Neri, Stefano Vanni

2009

New Paradigm in Molecular Engineering of Sensitizers for Solar Cell Applications

Michael Graetzel, Mohammad Khaja Nazeeruddin, Ursula Röthlisberger, Ivano Tavernelli, Takeru Bessho, Matteo Guglielmi

A novel thiocyanate-free cyclometalleted ruthenium sensitizer for solar cells is designed and developed. Upon anchoring to nanocrystalline TiO2 films, it exhibits a remarkable incident monochromatic photon-to-current conversion efficiency of 83%. The solar ...

2009

Photodynamics of Lys+-Trp Protein Motifs: Hydrogen Bonds Ensure Photostability

Ursula Röthlisberger, Ivano Tavernelli, Manuel Dömer, Matteo Guglielmi

Cation-pi interactions such as Lys(+)-Trp, are highly abundant structural motifs in proteins. Both, experimental and theoretical studies of small prototypical gas phase systems, H(+)Trp, H(+)Trp center dot(H2O)(n) and H+ Gly-Trp, indicate such an arrangeme ...

Royal Soc Chemistry2013

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

Berend Smit, Ivano Tavernelli, Gloria Capano, Maria Fumanal Quintana, Senja Dominique Barthel

Metal–organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and nodes that can be chosen for their synthesis. Their tunability ha ...

Royal Society of Chemistry2020

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

Ursula Röthlisberger, Majed Chergui, 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

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

Variational optimization of effective atom centered potentials for molecular properties

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...

2005

Study of the Redox Properties of Singlet and Triplet Tris(2,2 '-bipyridine)ruthenium(II) ([Ru(bpy)(3)](2+)) in Aqueous Solution by Full Quantum and Mixed Quantum/Classical Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Jérôme Florian Gonthier, Polydefkis Diamantis

The oxidation of ground-state (singlet) and triplet Ru(bpy)(3) were studied by full quantum-mechanical (QM) and mixed quantum/classical (QM/MM) molecular dynamics simulations. Both approaches provide reliable results for the redox potentials of the t ...

2014

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

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

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

Two Misfolding Routes for the Prion Protein around pH 4.5

Ursula Röthlisberger, Ivano Tavernelli

Using molecular dynamics simulations, we show that the prion protein (PrP) exhibits a dual behavior, with two possible transition routes, upon protonation of H187 around pH 4.5, which mimics specific conditions encountered in endosomes. Our results suggest ...

Public Library Science2013

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

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Sara Bonella

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

Ionization and fragmentation of water clusters by fast highly charged ions

Ivano Tavernelli, Pablo Lopez Tarifa

We study the dissociative ionization of water clusters by impact of 12 MeV/u Ni25+ ions. Cold target recoil ion momentum spectroscopy (COLTRIMS) is used to obtain information about stability, energetics and charge mobility of the ionized water clusters. An ...

IOP Publishing2009

A Vibronic Coupling Hamiltonian to Describe the Ultrafast Excited State Dynamics of a Cu(I)-Phenanthroline Complex

Ursula Röthlisberger, Ivano Tavernelli, Thomas James Penfold, Gloria Capano

We present a model Hamiltonian to study the nonadiabatic dynamics of photoexcited Cu(dmp)(2), (dmp = 2,9-dimethyl-1,10-phenanthroline). The relevant normal modes, identified by the magnitude of the first order coupling constants, correspond closely to ...

2014