Publications by Matteo Guglielmi

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide

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

We benchmark the performance of various computational approaches, ranging from the classical nonpolarizable force fields AMBER FF96 and FF99SB, the polarizable force fields AMBER FF02polEP and AMOEBAbio09 to the semiempirical DFT method SCC-DFTB. The test ...

Wiley-Blackwell2013

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

Ursula Röthlisberger, Ivano Tavernelli, Matteo Guglielmi, Manuel Dömer

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

Cold Ion Spectroscopy Reveals the Intrinsic Structure of a Decapeptide

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

Wiley-VCH Verlag GmbH2011

Photophysics and Photochemistry from First Principles : Applications to Problems in Materials Science and Biology

Matteo Guglielmi

Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...

EPFL2010

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

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

Computer simulation of uranyl uptake by the rough lipopolysaccharide membrane of pseudomonas aeruginosa

Matteo Guglielmi

Heavy metal environmental contaminants cannot be destroyed but require containment, preferably in concentrated form, in a solid or immobile form for recycling or final disposal. Microorganisms are able to take up and deposit high levels of contaminant meta ...

American Chemical Society2008

Microsolvation effects on the excited state dynamics of protonated tryptophan

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

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