Joint Meeting Prague–Innsbruck

The interaction between a molecule and X-ray radiation leads to a formation of core excited/ionized state. Due to the instability of this state an array of processes can occur upon its decay, such as photon emission or Auger decay. The introduction of solvent can not only effect these processes, but also cause new ones, like charge transfer.
In charge transfer, the exited electron delocalizes...

The 1,2,3-triazole ring is an important heterocyclic structural motif in medicinal chemistry owing to its excellent chemical stability, synthetic accessibility, and diverse biological activities [1,2]. Triazole derivatives serve as valuable building blocks for the development of pharmaceuticals and functional materials, making it essential to understand their interaction with low-energy...

Nucleobases are photostable biomolecules with complex relaxation dynamics on picosecond timescales [1], making them an ideal testbed for exploring ultrafast fragmentation dynamics with atomic-scale precision. We employ the versatile transportable endstation for controlled molecules (eCOMO) [2] to investigate isolated uracil molecules as well as size-selected hydrated clusters [3].

Using...

Path-integral methods, such as Path Integral Molecular Dynamics (PIMD) and Path Integral Monte Carlo (PIMC), are widely used to investigate the quantum-mechanical properties of systems with complex electronic structures. Despite their high accuracy, these methods require substantial computational resources and often suffer from slow convergence due to the high dimensionality of the sampled...

Radiotherapy has been well known as the principal modality for oncology treatment. In order to improve the efficacy of radiotherapy, chemical radiosensitisers have been studied and employed 1. However, the underlying molecular mechanisms to sensitise the cancer cells to ionising radiation of radiosensitisers are not yet fully understood.
Irrespective of the nature of primary radiation, the...

The presentation will introduce DNA nanotechnology and its recent DNA data storage applications within the NEO consortium (neodna.eu).
The Crystallographer Nadrian Seeman proved that DNA could be used as building material for assembled 2D and 3D frameworks thanks to its natural base-pairing recognition (Guanine–Cytosine and Adenine–Thymine) [1]. However, the design and synthesis of these...

Understanding electron-attachment processes in complex molecular clusters requires reliable sampling of low-energy structures. However, the number of possible isomers increases rapidly with cluster size, making systematic exploration of the potential energy surface a major computational challenge. We address this problem using an in-house framework that combines genetic-algorithm-based global...

The smallest nitrile-substituted aromatic compound Phenyl cyanide ($\text{C}_6\text{H}_5\text{CN}$) has recently gained substantial attention since it has been detected in the interstellar medium (ISM). Under interstellar conditions, radiation-induced secondary electrons with kinetic energies in the tens of electronvolts [1] drive chemical pathways by forming temporary negative ions...

During radiotherapy, tumour tissue is irradiated with high-energy radiation with the goal to destroy as many tumour cells as possible while at the same time keeping the collateral effects on healthy tissue low. Nimorazole (Nimo) acts as an important example of a radiosensitizer, as it was shown to increase the survival rates of patients with supraglottic larynx and pharynx carcinoma, compared...

With experimental and theoretical approach combined, we investigated chemical reactions in formic acid (FA) clusters doped with sodium after low energy electron attachment. Clusters were created in supersonic expansion, and the anions were probed with a reflectron time-of-flight mass spectrometer. Calculations were preformed at the M062X/aug-cc-pvdz level of theory using Gaussian 16. Three...