Zobrazeno 1 - 10
of 898
pro vyhledávání: '"Meuwly, P."'
Autor:
Chaton, Kham Lek, Meuwly, Markus
The effect of replacing individual contributions to an empirical energy function are assessed for halogenated benzenes (X-Bz, X = H, F, Cl, Br) and chlorinated phenols (Cl-PhOH). Introducing electrostatic models based on distributed charges (MDCM) in
Externí odkaz:
http://arxiv.org/abs/2411.08831
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or inflammation. Here, th
Externí odkaz:
http://arxiv.org/abs/2409.08737
Rotational and vibrational energy relaxation (RER and VER) of N$_2$O embedded in xenon and SF$_6$ environments ranging from the gas phase to the liquid, including the supercritical regime, is studied at a molecular level. Calibrated intermolecular in
Externí odkaz:
http://arxiv.org/abs/2408.15636
Autor:
Horn, Karl P., Upadhyay, Meenu, Margulis, Baruch, Reich, Daniel M., Narevicius, Edvardas, Meuwly, Markus, Koch, Christiane P.
Quantum resonances in collisions and reactions are a sensitive probe of the intermolecular forces. They may dominate the final quantum state distribution, as recently observed for Feshbach resonances in a cold collision experiment (Science 380, 77 (2
Externí odkaz:
http://arxiv.org/abs/2408.13197
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given the importan
Externí odkaz:
http://arxiv.org/abs/2408.07638
This work combines state-of-the-art machine learning techniques with highest-level electronic structure calculations and full-dimensional quantum tunneling calculations to obtain a quantitative characterization of tunneling splittings for system size
Externí odkaz:
http://arxiv.org/abs/2407.21366
With the establishment of machine learning (ML) techniques in the scientific community, the construction of ML potential energy surfaces (ML-PES) has become a standard process in physics and chemistry. So far, improvements in the construction of ML-P
Externí odkaz:
http://arxiv.org/abs/2407.15175
A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose positions adapts to the molecular geometry. Using Gaussian kernels and ato
Externí odkaz:
http://arxiv.org/abs/2406.00513
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 by 4 cm$^{-1}$ which is consistent with experiments in different solve
Externí odkaz:
http://arxiv.org/abs/2404.18879
The atom-exchange and atomization dissociation dynamics for the N($^4$S) + N$_2(^1 \Sigma_{\rm g}^+)$ reaction is studied using a reproducing kernel Hilbert space (RKHS)-based, global potential energy surface (PES) at the MRCI-F12/aug-cc-pVTZ-F12 lev
Externí odkaz:
http://arxiv.org/abs/2404.18877