Probing transient charge localization in the innershell orbital of atoms and molecules has been made possible by the recent progress of advanced light sources. Here, we demonstrate that the ultrafast electron tunneling ionization by an intense femtosecond laser pulse could induce an asymmetric transient charge localization in the valence shell of the HCl molecule during the dissociative ionization process. The transient charge localization is encoded in the laser impulse acquired by the outgoing ionic fragments, and the asymmetry is revealed by carefully examining the electron tunneling-site distinguished momentum angular distribution of the ejected H^{+} fragments. Our work proposes a way to visualize the transient valence charge motion and will stimulate further investigations of the tunneling-site-sensitive ultrafast dynamics of molecules in strong laser fields.
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http://dx.doi.org/10.1103/PhysRevLett.127.183201 | DOI Listing |
Nat Commun
January 2025
Department of Physics and Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96, Göteborg, Sweden.
The performance of Cu-exchanged chabazite (Cu-CHA) for the ammonia-assisted selective catalytic reduction of NO (NH-SCR) depends critically on the presence of paired complexes. Here, a machine-learning force field augmented with long-range Coulomb interactions is developed to investigate the effect of Al-distribution and Cu-loading on the mobility and pairing of complexes. Performing unbiased and constrained molecular dynamics simulations, we obtain unique information inaccessible to first-principle calculations and experiments.
View Article and Find Full Text PDFInt J Mol Sci
January 2025
Louvain Institute of Molecular Science and Technology, Université catholique de Louvain, 5 (L7.07.10) Place Croix du Sud, 1348 Louvain-la-Neuve, Belgium.
genes play essential roles in patterning the anteroposterior axis of animal embryos and in the formation of various organs. In mammals, there are 39 genes organized into four clusters (HOXA-D) located on different chromosomes. In relationship with their orderly arrangement along the chromosomes, these genes show nested expression patterns which imply that embryonic territories co-express multiple genes along the main body axis.
View Article and Find Full Text PDFMolecules
December 2024
Department of Chemistry & Chemical Biology, The University of New Mexico, Albuquerque, NM 87131, USA.
Tetrodotoxin (TTX), a potent Site-1 sodium channel blocker (S1SCB), offers highly effective local anesthetic properties with minimal addiction potential. To fully leverage TTX's capabilities as a local anesthetic, it is crucial to develop a drug delivery system that balances its systemic toxicity with its therapeutic efficacy. Recent studies have shown that peptide mixtures, derived from fragments of Site-1 sodium channel proteins and enhanced with hydrophobic tails (designated MP1 and MP2), can self-assemble into nanostructures that exhibit remarkable sustained-release capabilities for TTX.
View Article and Find Full Text PDFJ Colloid Interface Sci
January 2025
College of New Materials and New Energies, Shenzhen Technology University, Shenzhen 518118, PR China. Electronic address:
The efficiency of graphitic carbon nitride (g-CN) in photocatalytic reduction of carbon dioxide (CO) is inhibited by the constrained CO chemisorption, insufficient light absorption and quick charge recombination. To address these problems, we successfully synthesized g-CN/AgInS (CN/AgInS) heterostructured photocatalytic materials via an electrostatic self-assembly method. An intimate phase contact between CN and AgInS is formed, paving the way for the charge transfer and redistribution near the interface of the CN/AgInS heterostructures.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Instituut-Lorentz, Universiteit Leiden, Leiden 2300RA, The Netherlands.
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework that addresses multiple interacting active fragments. Fragments are assigned separate active spaces, constructed by localizing canonical molecular orbitals.
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