Ursula Röthlisberger

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Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

The Minnesota family of exchange-correlation (xc) functionals are among the most popular, accurate, and abundantly used functionals available to date. However, their use in plane-wave based first-principles MD has been limited by their sparse availability. ...

An ullazine unit was employed as a donor moiety in a donor-pi-acceptor (D-p-A) motif, employing the porphyrin macrocycle as a pi-system. Synthesis of this ullazine-porphyrin dyad containing sensitizer (SM63) was achieved and an investigation of the electro ...

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 ...

Efficient organic solar cells are based on (electron) donor-acceptor heterojunctions. An optically generated excited molecular state (exciton) is dissociated at this junction, forming a charge-transfer (CT) state in an intermediate step before the electron ...

The ultrafast nuclear dynamics of the acetylene cation C2H2+ following photoionization of the neutral molecule is investigated using an extreme-ultraviolet pump/infrared probe setup. The observed modulation of the C2H+ fragment ion yield with pump-probe de ...

The combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. processes in complex environments. Here, we present a short ...

Halogenated groups are relevant in pharmaceutical applications and potentially useful spectroscopic probes for infrared spectroscopy. In this work, the structural dynamics and infrared spectroscopy of para-fluorophenol (F-PhOH) and phenol (PhOH) is investi ...

The distinct conformational dependence of chemical shifts caused by R-helices and β-sheets renders NMR chemical shift analysis a powerful tool for the structural determination of proteins. However, the time scale of NMR experiments can make a secondary str ...

To accelerate reactive events in mol. dynamics simulations we introduce a general bias potential scheme which depends only on the electronic degrees of freedom of the reactive system. This electronic reaction coordinate, which is expressed in terms of a pe ...

CO2 catalytic hydrogenation to CO will likely be an important part of CO2 mitigation and valorization processes. Recently, we have developed materials containing surface-formed Cu-Al spinel that act as active and stable catalysts for this reaction. Here, t ...

We use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing ele ...

High-performance perovskite solar cells (PSCs) typically require interfacial passivation, yet this is challenging for the buried interface, owing to the dissolution of passivation agents during the deposition of perovskites. Here, we overcome this limitati ...

It is well established that the lack of understanding the crystallization process in a two-step sequential deposition has a direct impact on efficiency, stability, and reproducibility of perovskite solar cells. Here, we try to understand the solid-solid ph ...

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 ...

Formamidinium-lead-iodide (FAPbI3) has established itself as the state of the art for high solar-energy conversion efficiency in perovskite-based solar cells. FAPbI3 has a rich phase diagram, and it has been noted that long-range correlation between organi ...

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 ...

G protein coupled receptors (GPCRs) are a large eukaryotic protein family of transmembrane receptors that react to a signal coming from the extracellular environment to generate an intracellular response through the activation of a signal transduction path ...

CsPbBr3 has received wide attention due to its superior emission yield and better thermal stability compared to other organic-inorganic lead halide perovskites. In this study, through an interplay of theory and experiments, we investigate the molecular ori ...

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 ...

Ursula Röthlisberger

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Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Synthesis, characterization and ab initio investigation of a panchromatic ullazine–porphyrin photosensitizer for dye-sensitized solar cells

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

Extended Intermolecular Interactions Governing Photocurrent-Voltage Relations in Ternary Organic Solar Cells

Ultrafast nuclear dynamics of the acetylene cation C2H2+ and its impact on the infrared probe pulse induced C-H bond breaking efficiency

Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states

Hydration dynamics and IR spectroscopy of 4-fluorophenol

Secondary Structure Assignment of Amyloid-β Peptide Using Chemical Shifts

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics

Essential role of oxygen vacancies of Cu-Al and Co-Al spinel oxides in their catalytic activity for the reverse water gas shift reaction

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Buried Interface Engineering Enables Efficient and 1,960-hour Isos-L-2i Stable Inverted Perovskite Solar Cells

A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3

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

Nanoscale size affects in $α$-FAPbI$_3$ evinced large-scale ab initio simulations

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

A Closer Look into G Protein Coupled Receptor Activation: X-Ray Crystallography and Long-Scale Molecular Dynamics Simulations

Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature

Microsolvation effects on the excited state dynamics of protonated tryptophan