Classical Monte Carlo simulations in the isothermal-isobaric ensemble have been performed for the Hg cluster with the main emphasis paid to structural changes in this cluster induced by elevated temperature and pressure. Broad ranges of temperatures and pressures have been considered so that a comprehensive picture of the structural changes in Hg could be obtained and represented in the form of a phase diagram constructed in the temperature-pressure plane. The effect of the complex electronic structure of the cluster on its electronic ground state potential energy surface and equilibrium thermodynamics has been studied within a semi-empirical electronic structure model based on the approach. The involvement of (three) lowest excited electronic states has been revealed while the higher excited states available within this model do not contribute.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/d1cp04652g | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
High-density multielectrode arrays bring cellular resolution to neuronal activity and network analyses of corticospinal motor neurons.
Sci Rep
January 2025
Department of Neurology, Feinberg School of Medicine, Northwestern University, 303 E. Chicago Ave, Chicago, IL, 60611, USA.
Corticospinal motor neurons (CSMN), located in the motor cortex of the brain, are one of the key components of the motor neuron circuitry. They are in part responsible for the initiation and modulation of voluntary movement, and their degeneration is the hallmark for numerous diseases, such as amyotrophic lateral sclerosis (ALS), hereditary spastic paraplegia, and primary lateral sclerosis. Cortical hyperexcitation followed by in-excitability suggests the early involvement of cortical dysfunction in ALS pathology.
View Article and Find Full Text PDFFluorescence excitation-emission matrix spectroscopy combined with machine learning for the classification of viruses for respiratory infections.
Talanta
December 2024
State Key Laboratory of NBC Protection for Civilian, Beijing, 102205, China. Electronic address:
Significant efforts were currently being made worldwide to develop a tool capable of distinguishing between various harmful viruses through simple analysis. In this study, we utilized fluorescence excitation-emission matrix (EEM) spectroscopy as a rapid and specific tool with high sensitivity, employing a straightforward methodological approach to identify spectral differences between samples of respiratory infection viruses. To achieve this goal, the fluorescence EEM spectral data from eight virus samples was divided into training and test sets, which were then analyzed using random forest and support vector machine classification models.
View Article and Find Full Text PDFThe effects of diazepam on sleep depend on the photoperiod.
Acta Pharmacol Sin
January 2025
Laboratory for Neurophysiology, Department of Cell and Chemical Biology, Leiden University, Medical Centre, Leiden, 2333, ZC, The Netherlands.
Daylength (i.e., photoperiod) provides essential information for seasonal adaptations of organisms.
View Article and Find Full Text PDFTime-resolved fluorescence measurements of dissolved organic matter (DOM) as a function of environmental parameters in estuarine waters.
Environ Sci Pollut Res Int
January 2025
Department of Chemistry, College of Science and Engineering, Western Washington University, 516 High Street, Bellingham, WA, 98229, USA.
Fluorescent lifetimes of dissolved organic matter (DOM) and associated physicochemical parameters were measured over 14 months in an estuary in Southern California, USA. Measurements were made on 77 samples from sites near the inlet, mid-estuary, and outlet to maximize the range of physicochemical variables. Time-resolved fluorescence data were well fit to a triexponential model with an intermediate lifetime component (τ: 1 to 5 ns), a long lifetime component (τ: 2 to 15 ns), and a short lifetime component (τ: < 1 ns).
View Article and Find Full Text PDFTracking the structural change of the predissociating molecule near the transition state.
Nat Commun
January 2025
Department of Chemistry, KAIST, Daejeon, Republic of Korea.
Despite its profound significance, the molecular structural changes near the transition state, driven by the vibronic coupling, have remained largely unexplored, leaving a crucial aspect of chemical reactions shrouded in uncertainty. Herein, the dynamical behavior of the reactive flux on the verge of chemical bond breakage was revealed through the spectroscopic characterization of a large amplitude vibrational motion. Highly excited internal rotor states of S methylamine (CHND) report on the structural change as the molecule approaches the transition state, indicating that the quasi-free internal rotation is strongly coupled to the reaction coordinate as their energies near the maximum of the reaction barrier for the N-D chemical bond predissociation.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!