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Ivano Tavernelli

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Publications associées (123)

Electron Localization Dynamics in the Triplet Excited State of Ru(bpy)3]2+ in Aqueous Solution

Majed Chergui, Marc-Etienne Moret, Ursula Röthlisberger, Ivano Tavernelli

Hybrid DFT/classical molecular dynamics of the long-lived triplet excited state of [Ru(bpy)3]2+ (bpy=2,2-bipyridine) in aqueous solution is used to investigate the solvent-mediated electron localization and dynamics in the triplet metal-to-ligand charge-tr ...

2010

A conserved protonation-induced switch can trigger "ionic lock" formation in adrenergic receptors

Ursula Röthlisberger, Ivano Tavernelli, Marilisa Neri, Stefano Vanni

The mechanism of signal transduction in G-protein-coupled receptors (GPCRs) is a crucial step in cell signaling. However, the molecular details of this process are still largely undetermined. Carrying out submicrosecond molecular dynamics simulations of be ...

Elsevier2010

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 combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+ in Water

Marc-Etienne Moret, Ursula Röthlisberger, Ivano Tavernelli

The solvation of the Ru(bPy)(3) (bpy = 2,2'-bipyridyl) cation was studied by molecular dynamics simulations, using both a hybrid QM/MM Car-Parrinello scheme and a classical force field. The trajectory analysis reveals that the first solvation sphere ...

2009

Dispersion-Corrected Atom-Centered Potentials for Phosphorous

Ursula Röthlisberger, Ivano Tavernelli, Michele Cascella, I-Chun Lin

Dispersion-corrected atom-centered; potentials (DCACPs) for the element phosphorus were generated and tested for the BLYP, BP, and PBE generalized gradient approximations of the exchange-correlation functional. The accuracy and transferability of the DCACP ...

2009

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

The reaction of the anticancer compound (eta(6)-benzene)Ru(en)(OH2) (1) toward the nucleobases guanine, adenine, and cytosine is studied computationally using DFT/BP86 calculations. The aqua leaving group of such compounds is known to undergo ligand ...

2009

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

On the Proton Transfer Mechanism in Ammonia-Bridged 7-Hydroxyquinoline: a First-Principles TDDFT Molecular Dynamics Study

Ursula Röthlisberger, Ivano Tavernelli, Matteo Guglielmi

We have investigated the mechanism of proton transfer in the lowest photoexcited state of 7-hydroxyquinoline·(NH3)3 using TDDFT based molecular dynamics. We observe a concerted mechanism according to which all protons are transferred simultaneously in a fa ...

2009

Multicenter density functionals: revised expression of the standard approximations of exchange-correlation functional

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

We propose to express corrections to the standard approximations of the exchange-correlation functionals in the form of multiatom-centered functionals that can be related to the atoms-in-molecules theory of Bader and a multicenter density expansion. Unlike ...

2009

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

Non-adiabatic coupling vectors within linear response time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

A method is developed to compute the nonadiabatic coupling vectors (NACVs) between electronic ground and excited states as well as between any possible pair of excited states within the framework of linear response time-dependent density functional theory ...

2009

Importance of weak interactions in liquid water

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...

2009

Ab Initio Excited State Properties and Dynamics of a Prototype sigma-Bridged-Donor-Acceptor Molecule

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

2009

New Paradigm in Molecular Engineering of Sensitizers for Solar Cell Applications

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

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

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

Light-driven reactions constitute an important class of processes in physics, chemistry, and biology. The development of accurate and efficient computational tools for the study of excited states dynamics has thus become of primary importance. Recently, we ...

2009

Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis

Ivano Tavernelli

The early stages of the Coulomb explosion of a doubly ionized water molecule immersed in liquid water are investigated with time-dependent density functional theory molecular dynamics (TD-DFT MD) simulations. Our aim is to verify that the double ionization ...

2008

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Ivano Tavernelli

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Electron Localization Dynamics in the Triplet Excited State of Ru(bpy)3]2+ in Aqueous Solution

A conserved protonation-induced switch can trigger "ionic lock" formation in adrenergic receptors

Ionization and fragmentation of water clusters by fast highly charged ions

A combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+ in Water

Dispersion-Corrected Atom-Centered Potentials for Phosphorous

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

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

On the Proton Transfer Mechanism in Ammonia-Bridged 7-Hydroxyquinoline: a First-Principles TDDFT Molecular Dynamics Study

Multicenter density functionals: revised expression of the standard approximations of exchange-correlation functional

On nonadiabatic coupling vectors in time-dependent density functional theory

Non-adiabatic coupling vectors within linear response time-dependent density functional theory

Importance of weak interactions in liquid water

Ab Initio Excited State Properties and Dynamics of a Prototype sigma-Bridged-Donor-Acceptor Molecule

New Paradigm in Molecular Engineering of Sensitizers for Solar Cell Applications

Non-adiabatic Dynamics Using Time-Dependent Density Functional Theory: assessing the Coupling Strengths

Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis

DNA structural distortions induced by ruthenium-arene anticancer compounds

Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA

Mixed Time-Dependent Density-Functional/Classical Trajectory Study of Oxirane Photochemistry

Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA