Ursula Röthlisberger

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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 ...

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 ...

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 ...

In this work we perform a computational study comparing the influence of monovalent cation substitution by methylammonium (MA(+)), cesium (Cs+), and rubidium (Rb+) on the properties of formamidinium lead triiodide (FAPbI(3))based perovskites. The relative ...

Ursula Röthlisberger

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Describing weak interactions of biomolecules with dispersion-corrected density functional theory

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

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

Molecular Mechanism of Chromatin Targeting by a Potent Anticancer Agent Acting at the Nucleosome Core Particle

Molecular dynamics and mutagenesis studies indicate structural flexibility as a key factor for substrate specificity in FAAH catalysis

Does Proton Conduction in the Voltage-Gated Proton Channel hH(V)1 Involve Grotthus Hopping via Acidic Residues?

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

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

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

Pre-mRNA Splicing: The Gene Maturation Symphony of the Intron Lariat Spliceosome Revealed by Molecular Dynamics Simulations

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

Classical and Mixed Quantum Mechanical/Molecular Mechanical (Qm/Mm) Simulations of G Protein Coupled Receptors

All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome

NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations

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

The protonation state of of the Glu-71/Asp-80 residues in the KcsA Potassium channel: A first-principles QM/MM molecular dynamics study

Photoemission and photoionization time delays and rates

Stabilization of the Perovskite Phase of Formamidinium Lead Triiodide by Methylammonium, Cs, and/or Rb Doping

Effect of graphene oxide nanosheets on visible light-assisted antibacterial activity of vertically-aligned copper oxide nanowire arrays

Hybrid QM/MM molecular dynamics study of copper binding sites in the C-terminal domain of mouse prion protein