Strong field tunnel ionization of an atom is considered from the point of view of semiclassical initial value representation methods which are based on real-valued classical trajectories alone. While the straightforward application of such propagators fails to give an accurate description of tunnel ionization in one dimension, incorporating the semiclassical propagator into S-matrix techniques standard in strong field physics leads to a more accurate method which recovers the tunneling dynamics. From the point of view of strong field physics, this procedure offers a method of incorporating core effects into the standard strong field approximation. In two dimensions, both the standard and the new semiclassical propagators are shown to give equally accurate results at sufficiently short times, but the new method exhibits much better scaling of the convergence rate with increasing dimensionality.
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http://dx.doi.org/10.1103/PhysRevLett.90.233005 | DOI Listing |
Chem Rec
January 2025
Bioinspired & Biomimetic Inorganic Chemistry Laboratory, Department of Chemistry, National Institute of Technology Calicut, Kozhikode, Kerala, 673601, India.
Direct methane to methanol conversion is a dream reaction in industrial chemistry, which takes inspiration from the biological methanol production catalysed by methane monooxygenase enzymes (MMOs). Over the years, extensive studies have been conducted on this topic by bioengineering the MMOs, and tailoring methods to isolate the MMOs in the active form. Similarly, remarkable achievements have been noted in other methane activation strategies such as the use of heterogeneous catalysts or molecular catalysts.
View Article and Find Full Text PDFJ Phys Chem Lett
January 2025
Synchrotron SOLEIL, L'Orme des Merisiers, Départementale 128, 91190 Saint-Aubin, France.
We study the influence of electrical biasing on the modification of the chemical composition and electrical performance of perovskite solar cells (PSCs) by coupling electrochemical impedance spectroscopy (EIS) and scanning transmission X-ray microscopy (STXM) techniques. EIS reveals the formation of charge accumulation at the interfaces and changes in the resistive and capacitive properties. STXM study on PSCs after applying a strong electric field for a long biasing time indicates the breakdown of methylammonium (MA) cation, promoting iodide ions to migrate and create defects at the interface.
View Article and Find Full Text PDFJ Agric Food Chem
January 2025
Department of Plant Biosecurity, College of Plant Protection, China Agricultural University, Beijing 100193, China.
In this context, we reported for the first time the design and development of a self-assembled nanoantiviral pesticide based on the star polycation (SPc) and the broad-spectrum fungicide/antiviral agent seboctylamine for field control of (SMV), a highly destructive plant virus in soybean crops. The SPc could self-assemble with seboctylamine through hydrogen bonds and van der Waals forces, and the complexation with SPc reduced the particle size of seboctylamine to form a spherical seboctylamine/SPc complex. In addition, the contact angle of seboctylamine decreased, and its retention increased with the aid of SPc, indicating excellent wetting properties and strong leaf surface adhesion performance.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.
Generalized Hartree-Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely and . After an exposition of GHF theory, we assess the use of GHF trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC-G) calculations of strongly correlated molecular systems including symmetrically stretched hydrogen rings, carbon dioxide, and dioxygen. Imaginary time propagation is able to restore symmetry and yields energies of comparable or better accuracy than CCSD(T) with unrestricted HF and GHF references, and consistently smooth dissociation curves─a remarkable result given the relative scalability of ph-AFQMC-G to larger system sizes.
View Article and Find Full Text PDFR Soc Open Sci
January 2025
School of Biological Sciences, University of Bristol, Bristol, UK.
Field studies of social behaviour are challenging due to the need to record or infer interactions between multiple individuals, often under suboptimal environmental conditions or with potential disturbance by observers. Due to the limited field techniques available, we present a novel method to quantify social behaviours in the field by comparing the counts of individuals caught in traps across multiple locations sampled simultaneously. The distribution of individuals between traps gives the extent of aggregation, and phenotypic data allow for inference of non-random assortment.
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