Ursula Röthlisberger

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We introduce a new quantum mechanics/mol. mechanics based method to drive electron transfer reactions. Our approach uses the dynamically restrained electrostatic potential derived charges of the quantum atoms as a reaction coordinate, and allows an estn. o ...

The electron transport layer (ETL) is a crucial component of perovskite solar cells (PSCs) as it greatly influences their photovoltaic performance. Among various currently used ETL materials, SnO₂ stands out due to its unique advantages, including low‐temp ...

We present an Fe K alpha resonant inelastic X-ray scattering (RIXS) and X-ray emission (XES) study of ferrous and ferric hexacyanide dissolved in water and ethylene glycol. We observe that transitions below the absorption edge show that the solvent has a d ...

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 ...

Conversion of adenosine triphosphate (ATP) to the second messenger cyclic adenosine monophosphate (cAMP) is an essential reaction mechanism that takes place in eukaryotes, triggering a variety of signal transduction pathways. ATP conversion is catalyzed by ...

Here, we introduce a method for the synthesis of atomically precise, supported, multiatom catalysts by liquid-phase atomic layer deposition. This technique is based on consecutive grafting reactions in mild conditions that build supported active sites atom ...

Monolithic all-perovskite tandem solar cells present a promising approach for exceeding the efficiency limit of single-junction solar cells. However, the substantial open-circuit voltage loss in the wide-bandgap perovskite subcell hinders further improveme ...

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 ...

A combined d. functional theory/continuum electrostatics approach was used to est. the pKa values of metal-based compds. and their hydrolysis products. Specifically, the protonation states and abs. pKa values of [M(h6-arene)(X)(Y)(pta)]n+ (M = Ru or Os; ar ...

Collision-induced dissociation (CID) is a key technique used in mass spectrometry-based peptide sequencing. Collisionally activated peptides undergo statistical dissociation, forming a series of backbone fragment ions that reflect their amino acid (AA) seq ...

The advent of x-ray free electron lasers is providing new opportunities for probing the ultrafast excited state dynamics using structurally sensitive techniques. Herein we use excited state wavepacket dynamics of a prototypical Cu(I)-phenanthroline complex ...

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 ...

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 ...

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 ...

The behavior toward oxygen sensing of nanocomposites made of the aluminum oxide-hydroxide nanostructured solid support (AP200/19) and neutral blue emitting cyclometalated iridium(III) complexes was studied. The results are compared with the same dyes immob ...

Ursula Röthlisberger

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Electron transfer induced dissociation of chloro-cyano-benzene radical anion: driving chemical reactions via charge restraints

Dopamine Dopes the Performance of Perovskite Solar Cells

Molecular Simulations Integrated with Experiments Unravel the Key Factors of Lipid Selection in Fatty Acid Amide Hydrolase and Suggest A General Mechanism of Lipid-Processing in the Parent Enzymes

X-ray Spectroscopic Study of Solvent Effects on the Ferrous and Ferric Hexacyanide Anions

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

MiMiC: Multiscale Modeling in Computational Chemistry

Gαi1 inhibition mechanism of ATP-bound adenylyl cyclase type 5

Atom-by-Atom Synthesis of Multiatom-Supported Catalytic Clusters by Liquid-Phase Atomic Layer Deposition

All-perovskite tandem solar cells achieving >29% efficiency with improved (100) orientation in wide-bandgap perovskites

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

Ab Initio Excited State Properties and Dynamics of a Prototype sigma-Bridged-Donor-Acceptor Molecule

pKa Estimation of Ruthenium(II)-Arene PTA Complexes and their Hydrolysis Products via a DFT/Continuum Electrostatics Approach

Cryogenic Spectroscopy and Quantum Molecular Dynamics Determine the Structure of Cyclic Intermediates Involved in Peptide Sequence Scrambling

Probing wavepacket dynamics using ultrafast x-ray spectroscopy

Molecular Mechanism of Ruthenium and Gold Anticancer Agents in the Allosteric Regulation of the Histone Proteins of Chromatin

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

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

Silver Bismuth Iodides for Photovoltaic Applications: Insights from Ab Initio Calculations and Experimental Analysis

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

Nanocomposites containing neutral blue emitting cyclometalated iridium(III) emitters for oxygen sensing