Ursula Röthlisberger

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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 ...

We present a Wavelet transform analysis for the X-ray absorption spectra of molecules. In contrast to the traditionally used Fourier transform approach, this analysis yields a 2D correlation plot in both R- and k-space. As a consequence, it is possible to ...

Adenylyl cyclases (ACs) play a key role in many signaling cascades. ACs catalyze the production of cyclic AMP from ATP and this function is stimulated or inhibited by the binding of their cognate stimulatory or inhibitory G alpha subunits, respectively. He ...

Identification of the most stable structure(s) of a system is a prerequisite for the calculation of any of its properties from first-principles. However, even for relatively small molecules, exhaustive explorations of the potential energy surface (PES) are ...

Layered (2D) hybrid perovskites offer a promising alternative for stabilizing halide perovskite materials, with a growing interest in formamidinium (FA(+)) lead iodide derivatives for photovoltaics due to their exceptional optoelectronic properties. While ...

Understanding how small molecules interact with DNA is essential since it underlies a multitude of pathological conditions and therapeutic interventions. Many different intercalator compounds have been studied because of their activity as mutagens or drugs ...

Hybrid DFT/classical molecular dynamics of the long-lived triplet excited state of [Ru(bpy)3]2+ (bpy=2,2-bipyridine) in aqueous solution is used to investigate the solvent-mediated electron localization and dynamics in the triplet metal-to-ligand charge-tr ...

B-12-dependent enzymes employ radical species with exceptional prowess to catalyze some of the most chemically challenging, thermodynamically unfavorable reactions. However, dealing with highly reactive intermediates is an extremely demanding task, requiri ...

The advent of x-ray free electron lasers offers new opportunities for x-ray scattering (XRS) studies of ultrafast molecular dynamics in liquids, which have so far been limited to the 100 ps resolution of synchrotrons. In particular, anisotropic XRS induced ...

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 ...

As observed by variable-temperature and -pressure C-13 NMR, intramolecular carbonyl scrambling in Ir2Rh2(CO)(12) and Ir-4(CO)(11)(mu-SO2) proceeds via a 'change of basal face' mechanism. In both cases the site exchange process has a positive activation vol ...

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

Understanding radiation-induced defect formation in carbon materials is crucial for nuclear technology and for the manufacturing of nanostructures with desired properties. Using first-principles molecular dynamics, we perform a systematic study of the none ...

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, this limitation is overco ...

MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates this task to specia ...

The Fatty Acid Amide Hydrolase (FAAH) enzyme is a membrane-bound serine hydrolase responsible for the deactivating hydrolysis of a family of naturally occurring fatty acid amides. FAAH is a critical enzyme of the endocannabinoid system, being mainly respon ...

Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs in which a wide-band-gap delta phase competes with the photoactive perovskite alpha form and the intrin ...

A method is developed to compute the nonadiabatic coupling vectors (NACVs) between electronic ground and excited states as well as between any possible pair of excited states within the framework of linear response time-dependent density functional theory ...

Very large mol. systems can be calcd. with the so called CNDOL approx. Hamiltonians that have been developed by avoiding oversimplifications and only using a priori parameters and formulas from the simpler NDO methods. A new diagonal monoelectronic term na ...

The biol. function of the aspartic protease from HIV-1 has recently been related to the conformational flexibility of its structural scaffold. Here, we use a multistep strategy to investigate whether the same mechanism affects the functionality in the peps ...

Ursula Röthlisberger

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On the Proton Transfer Mechanism in Ammonia-Bridged 7-Hydroxyquinoline: a First-Principles TDDFT Molecular Dynamics Study

A wavelet analysis for the X-ray absorption spectra of molecules

Multiscale molecular simulations to investigate adenylyl cyclase-based signaling in the brain

Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures

On the Accessibility of Higher-n Phases in Formamidinium-based Ruddlesden-popper and Dion-jacobson Layered Hybrid Perovskites

An Organometallic Compound which Exhibits a DNA Topology-Dependent One-Stranded Intercalation Mode

Electron Localization Dynamics in the Triplet Excited State of Ru(bpy)3]2+ in Aqueous Solution

A Mechanochemical Switch to Control Radical Intermediates

Ultrafast anisotropic x-ray scattering in the condensed phase

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

Experimental and theoretical study of intramolecular exchange in Ir2Rh2(CO)(12) and Ir-4(CO)(11)(mu-SO2)

Valence and conduction band tuning in halide perovskites for solar cell applications

Early stages of radiation damage in graphite and carbon nanostructures: A first-principles molecular dynamics study

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

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More

Computational insights into function and inhibition of fatty acid amide hydrolase

Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI3

Non-adiabatic coupling vectors within linear response time-dependent density functional theory

CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine

Evolutionarily Conserved Functional Mechanics across Pepsin-like and Retroviral Aspartic Proteases