Towards accurate modelling of 1H NMR spectra of ionic liquids: The case of [C4mim][BF4] and its aqueous mixtures.
Relative H-1 NMR spectra of neat [C4mim][BF4] and its aqueous mixtures have been computed with the near-quantitative accuracy for the first time, with root-mean square deviation of 0.2 ppm with respec...
3rd Anniversary of the COSY COST Action CA21101
Today, 27th September 2025, is the 3rd Anniversary of the COSY COST Action CA21101. It is difficult to ...
Machine-Learning-Accelerated Conformal Sampling of Methanol Catalytic Conversion on Bimetallic Systems
We present an approach to accelerate the construction of reaction energy diagrams and mechanistic pathways of novel bimetallic catalytic systems by exploiting information on a known case, and we test...
In search of structure’ links across length scales: crossover among structural motifs, energetics and magic systems in subnanometer transition metals clusters
Clusters of transition metal (TM) elements are becoming increasingly important in our daily lives for a wide ensemble of applications in catalysis and bio-fields, for health, energy and environmental...
Extrapolation Techniques in Database Construction for Machine-Learning Potentials Achieving Sub-Chemical Accuracy in Sampling Conformal Funnels in Catalytic Processes
We present a computational workflow, the conformal sampling of catalytic processes enhanced with extrapolation techniques (CSCP-X), for constructing machine-learning interatomic potentials (MLIPs) to...
STSM Success Stories — Johannes Reichegger
STSM Success Stories — Johannes Reichegger This article is a part of a series where we highlight some of ...
