Ursula Röthlisberger

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Compounds bearing tetrazole rings are valuable facets in numerous branches of chemistry including metabolic imaging and the production of drugs and high-energy materials. Synthesis of tetrazoles with the help of organocatalysts has intensively been explore ...

Organometallic ruthenium(II)-arene complexes are currently attracting increasing interest as anticancer compds. with the potential to overcome drawbacks of traditional drugs like cisplatin with respect to resistance, selectivity, and toxicity. Rational des ...

Vision is usually assumed to be sensitive to the light intensity and spectrum but not to its spectral phase. However, experiments performed on retinal proteins in solution showed that the first step of vision consists in an ultra-fast photoisomerization th ...

The current state of the art of Quantum Mechanical/molecular mechanical (QM/MM) molecular dynamics approaches in ground and electronically excited states and their applications to biological problems is reviewed. For a complete description of quantum pheno ...

The reverse water gas shift reaction is considered to be a highly attractive catalytic route for CO2 recycling in a future sustainable economy. Copperbased catalysts are commonly used for this reaction due to their high activity and selectivity. However, t ...

2D halide perovskites feature a versatile structure, which not only enables the fine-tuning of their optoelectronic properties but also makes them appealing as model systems to investigate the fundamental properties of hybrid perovskites. In this study, th ...

Lead halide perovskites with mixtures of monovalent cations have attracted wide attention due to the possibility of preferentially stabilizing the perovskite phase with respect to photovoltaically less suitable competing phases. Here, we present a theoreti ...

Layered Dion-Jacobson (DJ) and Ruddlesden-Popper (RP) hybrid perovskites are promising materials for optoelectronic applications due to their modular structure. To fully exploit their functionality, mechanical stimuli can be used to control their propertie ...

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 ...

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 ...

The excited state properties of transition metal complexes have become a central focus of research owing to a wide range of possible applications that seek to exploit their luminescence properties. Herein, we use density functional theory (DFT), time-depen ...

Herein, we combined classical molecular dynamics (MD) and quantum mechanical/molecular mechanics (QM/MM) simulations to unravel the whole catalytic cycle of fatty acid amide hydrolase (FAAH) in complex with anandamide, the main neurotransmitters involved i ...

Recently, Hasserodt et al. proposed new HIV-1 drug candidates based on a weak N center dot center dot center dot CO interaction, designed to be a close transition state analog (Gautier et al. Bioorg. Med. Chem. 2006, 14, 3835-3847; Waibel et al. J. Bioorg. ...

We investigate the accuracy provided by different treatments of the exchange and correlation effects, in particular the London dispersion forces, on the properties of liquid water using ab initio molecular dynamics simulations with density functional theor ...

We extended a previously developed force matching approach to systems with covalent QM/MM boundaries and describe its user-friendly implementation in the publicly available software package CPMD. We applied this approach to the challenging case of the reti ...

The stability of hybrid organic-inorganic halide perovskite semiconductors remains a significant obstacle to their application in photovoltaics. To this end, the use of low-dimensional (LD) perovskites, which incorporate hydrophobic organic moieties, provi ...

Cost management and toxic waste generation are two key issues that must be addressed before the commercialization of perovskite optoelectronic devices. We report a ground-breaking strategy for eco-friendly and cost-effective fabrication of highly efficient ...

Lead halide perovskite light-emitting diodes (PeLEDs) have demonstrated remarkable optoelectronic performance1-3. However, there are potential toxicity issues with lead4,5 and removing lead from the best-performing PeLEDs-without compromising their high ex ...

Chemical doping of inorganic–organic hybrid perovskites is an effective way of improving the performance and operational stability of perovskite solar cells (PSCs). Here we use 5-ammonium valeric acid iodide (AVAI) to chemically stabilize the structure of ...

In the ongoing intense quest to increase the performance of perovskite solar cells, optimizing the morphology of perovskite material has become imperative to achieve high power conversion efficiencies. Despite the fact that nucleation plays a key role in c ...

Ursula Röthlisberger

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Can Biomimetic Zinc Compounds Assist a (3 + 2) Cycloaddition Reaction? A Theoretical Perspective

Rational design of organo-ruthenium anticancer compounds

Ultrafast pulse shaping modulates perceived visual brightness in living animals

Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States

Cu–Al Spinel as a Highly Active and Stable Catalyst for the Reverse Water Gas Shift Reaction

Photo De-Mixing in Dion-Jacobson 2D Mixed Halide Perovskites

Why choosing the right partner is important: stabilization of ternary Cs(y)GUA(x)FA((1-y-x))PbI(3)perovskites

Reversible Pressure-Dependent Mechanochromism of Dion-Jacobson and Ruddlesden-Popper Layered Hybrid Perovskites

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

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

A Theoretical Rationalisation of the Emission Properties of Prototypical Cu(I)-Phenanthroline Complexes

Anandamide Hydrolysis in FAAH Reveals a Dual Strategy for Efficient Enzyme-Assisted Amide Bond Cleavage via Nitrogen Inversion

Low inhibiting power of N...CO based peptidomimetic compounds against HIV protease: Insights from a hybrid QM/MM study

Structure and dynamics of liquid water from ab initio molecular dynamics - Comparison of BLYP, PBE and revPBE density functionals with and without van der Waals corrections

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin

From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics

A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics

Tautomeric mixture coordination enables efficient lead-free perovskite LEDs

Atomic-Level Microstructure of Efficient Formamidinium-Based Perovskite Solar Cells Stabilized by 5-Ammonium Valeric Acid Iodide Revealed by Multinuclear and Two-Dimensional Solid-State NMR

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution