Is this you? As a journalist, you can create a free Muck Rack account to customize your profile, list your contact preferences, and upload a portfolio of your best work.
Claim your profile
Articles by Irmgard Frank
Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions through Nanopores in Graphene and Hexagonal Boron Nitride Membranes
Preprint Article Version 1 This version is not peer-reviewed Version 1 : Received: 8 March 2024 / Approved: 11 March 2024 / Online: 11 March 2024 (18:12:33 CET) Dehhaghi, Y.; Kiakojouri, A.; Frank, I.; Nadimi, E. Ab Initio Molecular Dynamics Investigation on the Permeation of Sodium and Chloride Ions through Nanopores in Graphene and Hexagonal Boron Nitride Membranes. Preprints 2024, 2024030578. https://doi.org/10.20944/preprints202403.0578.v1 Dehhaghi, Y.; Kiakojouri, A.; Frank, I.; Nadimi, E.
Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster
3. Discussion AIMD simulations are able to describe IR spectra [19,20,21,22]. There is no need for a quantum mechanical approach. Of course, the electrons must be described using the Schrödinger equation, but there is no reason to do that also for the nuclei. In contrast, applying the Schrödinger equation to the nuclei leads to paradoxa. One of the most obvious examples that there is something wrong with the Copenhagen interpretation is actually the structure of ammonia.
Nuclear Motion Is Classical: Spectra of Hydrogen Chloride and Ammonia
3.2. Hydrogen Chloride It is not so easy to obtain the hydrogen chloride spectrum with its characteristic form that can be attributed to the Maxwell–Boltzmann distribution. We model this Maxwell–Boltzmann distribution by using a distribution of initial kinetic energies in our simulations. The result is not the same as for running our simulations for a very long time or for putting several molecules in one simulation cell.
Classical Nuclear Motion: Comparison to Approaches with Quantum Mechanical Nuclear Motion
Abstract : Ab initio molecular dynamics combines a classical description of nuclear motion with a density-functional description of the electronic cloud. This approach nicely describes chemical reactions. A possible conclusion is that a quantum mechanical description of nuclear motion is not needed. Using Occam’s razor, this means that, being the simpler approach, classical nuclear motion is preferable.
Anionic thia‐Fries rearrangement at ferrocene: A computational and experimental study
Full Paper Holger Butenschön Corresponding Author holger.butenschoen@mbox.oci.uni-hannover.de Leibniz Universität Hannover, Institut für Organische Chemie, Schneiderberg 1B, 30167 Hannover, GERMANY Search for more papers by this author PDF ShareShare Abstract Ferrocenyl triflate ( 1 ) and 1,1’‐ferrocenediyl ditriflate ( 5 ) undergo single and double anionic thia‐Fries rearrangements at low temperatures in high yields with the latter forming exclusively the respective meso product.
Show More
loading
Actions
Is this you?
As a journalist, you can create a free Muck Rack account to customize your profile, list your contact preferences, and upload a portfolio of your best work.Get in touch with Irmgard
Contact Irmgard, search articles and posts on X, monitor coverage, and track replies from one place.
Learn more about Muck Rack