Starting from a microscopic theory, we derive a master equation for a harmonic oscillator coupled to a bath of noninteracting oscillators. We follow a nonperturbative approach, proposed earlier by us for the free Brownian particle. The diffusion constants are calculated analytically and the positivity of the master equation is shown to hold above a critical temperature. We compare the long time behavior of the average kinetic and potential energies with known thermodynamic results. In the limit of vanishing oscillator frequency of the system, we recover the results of the free Brownian particle.
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http://dx.doi.org/10.1103/PhysRevE.80.031130 | DOI Listing |
Achiral metasurfaces with near-field optical chirality have attracted great attention in molecular sensing and chiral emission control. Here, the circular dichroism (CD) response of an achiral metasurface induced by spatially selective coupling with polymethyl methacrylate (PMMA) molecules is demonstrated. A designed achiral metasurface with a V-shaped resonator exhibits large optical chirality with a strongly dissymmetric distribution under circular polarization.
View Article and Find Full Text PDFJ Org Chem
January 2025
Division of Theoretical Chemistry, IFM, Linköping University, 58183 Linköping, Sweden.
The harmonic oscillator model of aromaticity (HOMA) offers a straightforward route to quantifying aromaticity that requires no other information than the bond lengths of the conjugated ring in question. Given that such information is often readily obtainable from quantum-chemical calculations, it is pertinent to improve this parametrized model as much as possible. Here, a new version of HOMA is presented where, atypically, the corresponding parameters are derived from the actual bond lengths of both aromatic and antiaromatic (rather than nonaromatic) reference compounds, as calculated with a high-level method.
View Article and Find Full Text PDFACS Mater Au
January 2025
Department of Biomedical Engineering, Tel Aviv University, Tel Aviv 6997801, Israel.
Gas bubbles, commonly used in medical ultrasound (US), witness advancements with nanobubbles (NB), providing improved capabilities over microbubbles (MB). NBs offer enhanced penetration into capillaries and the ability to extravasate into tumors following systemic injection, alongside prolonged circulation and persistent acoustic contrast. Low-frequency insonation (<1 MHz) with NBs holds great potential in inducing significant bioeffects, making the monitoring of their acoustic response critical to achieving therapeutic goals.
View Article and Find Full Text PDFMolecules
December 2024
Department of Physical and Quantum Chemistry, Wrocław University of Science and Technology, 50-370 Wrocław, Poland.
We report the results of calculations of the linear polarizability and second hyperpolarizability of the H molecule in the bond dissociation process. These calculations were performed for isolated molecules, as well as molecules under spatial confinement. The spatial confinement was modeled using the external two-dimensional (cylindrical) harmonic oscillator potential.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Dipartimento di Fisica Ettore Pancini, Università di Napoli Federico II, Monte S. Angelo, I-80126 Napoli, Italy.
Quantum Monte Carlo (QMC) methods represent a powerful family of computational techniques for tackling complex quantum many-body problems and performing calculations of stationary state properties. QMC is among the most accurate and powerful approaches to the study of electronic structure, but its application is often hindered by a steep learning curve; hence it is rarely addressed in undergraduate and postgraduate classes. This tutorial is a step toward filling this gap.
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