76 citations · 129 across the 10 of their papers we have counts for
10 papers
SCN as a Local Probe of Protein Structural Dynamics
Sena Aydin, Seyedeh Maryam Salehi, Kai Töpfer +1
The dynamics of lysozyme is probed by attaching -SCN to all alanine-residues. The 1-dimensional infrared spectra exhibit frequency shifts in the position of the maximum absorption…
High-Energy Reaction Dynamics of N
JingChun Wang, Juan Carlos San Vicente Veliz, Markus Meuwly
The atom-exchange and atomization dissociation dynamics for the N(S) + N reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global p…
Improving Potential Energy Surfaces Using Experimental Feshbach Resonance Tomography
Karl P. Horn, Luis Itza Vazquez-Salazar, Christiane P. Koch +1
The structure and dynamics of a molecular system is governed by its potential energy surface (PES), representing the total energy as a function of the nuclear coordinates. Obtainin…
On the Effect of Aleatoric and Epistemic Errors on the Learnability and Quality of NN-based Potential Energy Surfaces
S. Goswami, S. Käser, R. J. Bemish +1
The effect of noise in the input data for learning potential energy surfaces (PESs) based on neural networks for chemical applications is assessed. Noise in energies and forces can…
Low-Temperature Kinetics for the N + NO reaction: Experiment Guides the Way
Kevin M. Hickson, Juan Carlos San Vicente Veliz, Debasish Koner +1
The reaction N(4S) + NO -> O(3P) + N2 plays a pivotal role in the conversion of atomic to molecular nitrogen in dense interstellar clouds and in the atmosphere. Here we report a jo…
Conformational and state-specific effects in reactions of 2,3-dibromobutadiene with Coulomb-crystallized calcium ions
Ardita Kilaj, Silvan Käser, Jia Wang +7
Recent advances in experimental methodology enabled studies of the quantum-state and conformational dependence of chemical reactions under precisely controlled conditions in the ga…