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Ivano Tavernelli

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Related publications (123)

Self-interaction corrected density functional theory for the study of intramolecular electron transfer dynamics in radical carbocations

We derived an orbital dependent Kohn-Sham based scheme for the correction of the self-interaction error in DFT, which is particularly suited for the study of open shell molecular systems. Our approach is based on a weighted form of the Perdew and Zunger (P ...

2007

Study of weakly bonded carbon compounds using dispersion corrected density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld, Enrico Marko Tapavicza, I-Chun Lin

2007

Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld, I-Chun Lin

2007

Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

Lothar Helm, Ursula Röthlisberger, Ivano Tavernelli, Oleg Yazyev

Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the none ...

2007

Trajectory surface hopping within linear response time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Enrico Marko Tapavicza

2007

Structural and energetic properties of organometallic ruthenium(II) diamine anticancer compounds and their interaction with nucleobases

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

2007

Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld, I-Chun Lin

2007

Optical Spectra of Cu(II)-Azurin by Hybrid TDDFT-Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Michele Cascella

2007

Microsolvation effects on the excited state dynamics of protonated tryptophan

Oleg Boyarkine, Thomas Rizzo, Sébastien Mercier, Anthi Kamariotou, Ursula Röthlisberger, Ivano Tavernelli, Matteo Guglielmi, Michele Cascella

To better understand the complex photophysics of the amino acid tryptophan, which is widely used as a probe of protein structure and dynamics, we have measured electronic spectra of protonated, gas-phase tryptophan solvated with a controlled number of wate ...

2006

A Novel Hamiltonian Replica Exchange MD Protocol to Enhance Protein Conformational Space Sampling

Ivano Tavernelli

Limited searching in the conformational space is one of the major obstacles for investigating protein dynamics by numerical approaches. For this reason, classical all-atom mol. dynamics (MD) simulations of proteins tend to be confined to local energy min., ...

2006

Influence of Hydrogen-Bonding Substituents on the Cytotoxicity of RAPTA Compounds

Sébastien Rochat, Paul Joseph Dyson, Ursula Röthlisberger, Ivano Tavernelli, Antoine Dorcier, Christian Gossens, Claudine Scolaro, Gianni Sava

A new series of organometallic ruthenium(II)-arene compounds of the type RuCl2(η6-arene)(phosphine) (phosphine = 1,3,5-triaza-7-phosphaadamantane, PTA, and 3,7-diacetly-1,3,7-triaza-5-phosphabicyclo[3.3.1]nonane, DAPTA) with different ...

2006

Role of protein frame and solvent for the redox properties of azurin from Pseudomonas Aeruginosa

Ursula Röthlisberger, Ivano Tavernelli, Michele Cascella, Paolo Carloni

National Academy of Sciences2006

Diabatic free energy curves and coordination fluctuations for the aqueous Ag(+)Ag(2+) redox couple: A biased Born-Oppenheimer molecular dynamics investigation

Ivano Tavernelli

Biased Born-Oppenheimer molecular dynamics simulations are performed to compute redox potential and free energy curves for the redox half reaction Ag(+)-->Ag(2+)+e(-) in aqueous solution. The potential energy surfaces of reactant and product state are line ...

2006

Molecular dynamics in electronically excited states using time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli

The authors describe two different implementations of time-dependent d. functional theory (TDDFT) for use in excited state mol. dynamics simulations. One is based on the linear response formulation (LR-TDDFT), whereas the other uses a time propagation sche ...

Taylor & Francis2005

Core spin-polarization correction in pseudopotential-based electronic structure calculations

Lothar Helm, Ursula Röthlisberger, Ivano Tavernelli, Oleg Yazyev

A simple scheme for the evaluation of the core spin-polarization contribution within pseudopotential electronic structure methods is proposed. The method uses a reconstruction of the all-electron wave functions and the frozen valence spin-d. approxn. to so ...

2005

Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes

Ivano Tavernelli

The thermochem. of the RuO42- + MnO4- RuO4- + MnO42- redox reaction in aq. soln. is studied by sep. d.-functional-based ab initio mol.-dynamics simulations of the component half reactions RuO42- -> RuO4- + e- and MnO42- -> MnO4- + e-. We compare the result ...

2005

Ab initio molecular dynamics simulation of redox reactions of transition metal ions in aqueous solution and proteins

Ivano Tavernelli

Redox potentials measure the free energy required to transfer a mol. species (ion) between two states of different total charge. In soln. a major contribution to the redox potential is the hydration free energy difference of the ion in the two oxidn. state ...

2005

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...

2005

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

Rational design of organo-ruthenium anticancer compounds

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

Organometallic ruthenium(II)-arene complexes are currently attracting increasing interest as anticancer compds. with the potential to overcome drawbacks of traditional drugs like cisplatin with respect to resistance, selectivity, and toxicity. Rational des ...

2005

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