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 ...
Self-Assembly of Diamondoid Clusters in Helium Nanodroplets Driven by Noncovalent Interactions
This focused review deals with the self-organization of diamondoid supramolecular complexes that are held together by intermolecular interactions. The cluster formation of diamondoid molecules in the...
Reliable Modeling of Anharmonic Spectra Line-Shapes from VPT2 and Hybrid QM Models: IR Spectrum of Uracil as a Test Case
Hybrid methods combining different levels of electronic structure quantum mechanical computations with vibrational perturbation theory have been increasingly used in anharmonic simulations of vibratio...
