134 citations · 279 across the 12 of their papers we have counts for
4 papers · 1 filter
Neural Network Potentials for Chemistry: Concepts, Applications and Prospects
Silvan Käser, Luis Itza Vazquez-Salazar, Markus Meuwly +1
Artificial Neural Networks (ANN) are already heavily involved in methods and applications for frequent tasks in the field of computational chemistry such as representation of poten…
Structure, Organization and Heterogeneity of Water-Containing Deep Eutectic Solvents
Kai Töpfer, Andrea Pasti, Anuradha Das +6
The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with varying water content is investigated from 2D IR (with the C-N stretch vibration of the SC…
Hydration Dynamics and IR Spectroscopy of 4-Fluorophenol
Seyedeh Maryam Salehi, Silvan Käser, Kai Töpfer +5
Halogenated groups are relevant in pharmaceutical applications and potentially useful spectroscopic probes for infrared spectroscopy. In this work, the structural dynamics and infr…
Quantitative Molecular Simulations
K. Töpfer, M. Upadhyay, M. Meuwly
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realist…