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Ursula Röthlisberger

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Related publications (291)

Towards Compatibility between Ruthenium Sensitizers and Cobalt Electrolytes in Dye-Sensitized Solar Cells

Michael Graetzel, Jacques-Edouard Moser, Mohammad Khaja Nazeeruddin, Joël Teuscher, Rosario Scopelliti, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Negar Ashari Astani, Aswani Yella, Julien Edouard Frey, Peng Gao, Simon Mathew, Lauren Elizabeth Polander

Wiley-Blackwell2013

The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)(3)](2+)

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Marco Eli Reinhard, Mercedes Hannelore Rittmann-Frank, Thomas James Penfold, Gloria Capano

We present a theoretical analysis for the K- and L-2/3-edge static and picosecond X-ray absorption spectra of Fe(bpy)(3). Simulations of the pre-edge region at the Fe K-edge using time-dependent density functional theory demonstrate the importance of ...

Elsevier2013

Nonadiabatic dynamics of complex molecular systems based on time-dependent density fucntional theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod

Amer Chemical Soc2013

Mechanism to Trigger Unfolding in O6--Alkylguanine-DNA Alkyltransferase

Ursula Röthlisberger, Birgit Mollwitz, Elizabeth Claire Brunk

O6-alkylguanine-DNA alkyltransferase (AGT) adopts a non-enzymatic suicide mechanism for the repair of methylated guanine bases by transferring the methyl adduct to itself, thereby initiating unfolding and fast degradation. Classical molecular dynamics simu ...

Wiley-Blackwell2013

X-ray Absorption Spectroscopy of Ground and Excited Rhenium–Carbonyl–Diimine Complexes: Evidence for a Two-Center Electron Transfer

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

Steady-state and picosecond time-resolved X-ray absorption spectroscopy is used to study the ground and lowest triplet states of ReX(CO)(3)(bpy), X = Etpy (n = 1), Cl, or Br (n = 0). We demonstrate that the transient spectra at both the Re L3- and Br ...

Amer Chemical Soc2013

Structural element that controls the redox preferences of the active site manganese in oxalate decarboxylase

Ursula Röthlisberger, Pablo Campomanes Ramos

Amer Chemical Soc2013

Mechano-chemical switch to control reactive intermediates by negative enzyme catalysis

Ursula Röthlisberger, Elizabeth Claire Brunk

Amer Chemical Soc2013

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

Solvent rearrangements during the transition from hydrophilic to hydrophobic solvation

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

We present an ab initio Born-Oppenheimer molecular dynamics study of the early time solvent dynamics after electron abstraction from aqueous iodide. An initial response occurs within ∼75 fs, corresponding to a water molecule sharing almost one electron wit ...

Elsevier2013

Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

The implementation of local control theory using nonadiabatic molecular dynamics within the framework of linear-response time-dependent density functional theory is discussed. The method is applied to study the photoexcitation of lithium fluoride, for whic ...

Schweizerische Chemische Gesellschaft2013

Role of environment in the catalysis of the MutY DNA repair enzyme

Ursula Röthlisberger, Jeremy Samuel Arey, Elizabeth Claire Brunk

Amer Chemical Soc2013

Solvent Induced Luminescence Quenching: Static and Time-Resolved X-Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex

Majed Chergui, Olivier Christian Bräm, Ursula Röthlisberger, Ivano Tavernelli, Frederico Alves Lima, Marco Eli Reinhard, Mercedes Hannelore Rittmann-Frank, Thomas James Penfold, Lotta Susanne Karlsson, Jochen Rittmann, Gloria Capano

We present a static and picosecond X-ray absorption study at the Cu K-edge of bis(2,9-dimethyl-1,10-phenanthroline)copper(I) (Cu(dmp)(2); dmp = 2,9-dimethyl-1,10-phenanthroline) dissolved in acetonitrile and dichloromethane. The steady-state photolumi ...

Amer Chemical Soc2013

Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Thomas James Penfold

We review our recent work on ab initio nonadiabatic molecular dynamics, based on linear-response timedependent density functional theory for the calculation of the nuclear forces, potential energy surfaces, and nonadiabatic couplings. Furthermore, we descr ...

Versita2013

Mechanism to trigger unfolding in alkylguanine alkyltransferase

Ursula Röthlisberger, Birgit Mollwitz, Elizabeth Claire Brunk

Amer Chemical Soc2013

Computational assignment of EPR fine structure parameters for the Mn(II) centers in Bacillus subtilis oxalate decarboxylase

Ursula Röthlisberger, Pablo Campomanes Ramos

Amer Chemical Soc2013

Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls

Ursula Röthlisberger, Ivano Tavernelli, Pablo Campomanes Ramos

Bovine rhodopsin is the most extensively studied retinal protein and is considered the prototype of this important class of photosensitive biosystems involved in the process of vision. Many theoretical investigations have attempted to elucidate the role of ...

Amer Chemical Soc2013

Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Manuel Dömer

In this work we assess the performance of different dispersion-corrected DFT approaches (M06, M06-2X, DFT-D3 and DCACP) in reproducing high-level wave function based benchmark calculations on the weakly bound halogen dimers (X2)2 and X2-Ar (for X=F,Cl,Br,I ...

Amer Chemical Soc2013

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

In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

Ursula Röthlisberger, Ivano Tavernelli, Manuel Dömer, Elisa Liberatore

The parameterisation of accurate and transferable repulsive potentials is a key ingredient for the self-consistent-charge density functional tight-binding method (SCC-DFTB). In the conventional parameterisation scheme the balanced description of different ...

Taylor & Francis2013

Charge transfer relaxation in donor–acceptor type conjugated materials

Ursula Röthlisberger, Andrey Laktionov, Mariateresa Scarongella, Natalie Renuka Banerji

The development of conjugated materials bearing electron-rich and electron-poor units along their backbone introduces new possibilities to control functionality for organic electronic applications through charge transfer character in ground and excited sta ...

Royal Society of Chemistry2013

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