The Madelung-de Broglie-Bohm formulation of the Schrödinger equation casts the time-evolution of a wave function as dynamics of an ensemble of quantum, or Bohmian, trajectories, interacting via the nonlocal quantum potential. This trajectory perspective gives insight into the quantumness (or classicality) of a given system due to clear partitioning of the energy into classical and quantum components. Here, we propose a system-independent measure of the quantumness of dynamics, based on the energy time-change, referred to as "quantum power". This measure is local in the coordinate space. Based on applications to model chemical systems, we argue that during the transition from the quantum to classical regime, defined as compression of quantization, the quantum features in dynamics do not "disappear" but are pushed forward in time. This feature may be used to gauge the validity of the semiclassical and other approximate dynamics approaches in applications to anharmonic systems.
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http://dx.doi.org/10.1021/acs.jpca.1c02533 | DOI Listing |
J Chem Inf Model
January 2025
Department of Medicinal Chemistry, School of Pharmacy, Fudan University, 826 Zhangheng Road, Shanghai 201203, People's Republic of China.
In recent decades, covalent inhibitors have emerged as a promising strategy for therapeutic development, leveraging their unique mechanism of forming covalent bonds with target proteins. This approach offers advantages such as prolonged drug efficacy, precise targeting, and the potential to overcome resistance. However, the inherent reactivity of covalent compounds presents significant challenges, leading to off-target effects and toxicities.
View Article and Find Full Text PDFInorg Chem
January 2025
Department of Chemistry, University of Patras, Patras 265 04, Greece.
A new [DyBiOCl(saph)] () Werner-type cluster has been prepared, which is the first Dy/Bi polynuclear compound with no metal-metal bond and one of the very few Ln-Bi (Ln = lanthanide) heterometallic complexes reported to date. The molecular compound has been deliberately transformed to its 1-D analogue [DyBiO(N)(saph)] () via the replacement of the terminal Cl ions by end-to-end bridging N groups. The overall metallic skeleton of (and ) can be described as consisting of a diamagnetic {Bi} unit with an elongated trigonal bipyramidal topology, surrounded by a magnetic {Dy} equilateral triangle, which does not contain μ-oxo/hydroxo/alkoxo groups.
View Article and Find Full Text PDFPLoS One
January 2025
College of Physics and Electronic Engineering, Hainan Normal University, HaiKou, China.
We have successfully prepared a significant number of nanowires from non-toxic silicon sources. Compared to the SiO silicon source used in most other articles, our preparation method is much safer. It provides a simple and harmless new preparation method for the preparation of silicon nanowires.
View Article and Find Full Text PDFNano Lett
January 2025
School of Physics and Technology, and Key Laboratory of Artificial Micro- and Nano-structures of Ministry of Education, Wuhan University, Wuhan 430072, China.
Hybrid nonlinear plasmonic waveguides, characterized by a small mode area and large nonlinear susceptibility, present an intriguing and practical platform for the minimization of nonlinear photonic devices. Nevertheless, the intrinsic Ohmic loss associated with surface plasmon polaritons (SPPs) and modal dispersion imposes constraints on the effective interaction length and, consequently, the ultimate efficiency of nonlinear processes. In this study, we demonstrate an efficient second harmonic generation (SHG) within a hybrid plasmonic waveguide by leveraging SPP-like modes at the fundamental wave and photonic-like modes at the SHG under phase matching conditions.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, 1098 XH Amsterdam, Netherlands.
We present the synthesis, structural analysis, and remarkable reactivity of the first carbon nanohoop that fully incorporates ferrocene in the macrocyclic backbone. The high strain imposed on the ferrocene by the curved nanohoop structure enables unprecedented photochemical reactivity of this otherwise photochemically inert metallocene complex. Visible light activation triggers a ring-opening of the nanohoop structure, fully dissociating the Fe-cyclopentadienyl bonds in the presence of 1,10-phenanthroline.
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