We report full quantum-computed average microcanonical, initial state-specific, and canonical cumulative time-delays associated with the O + O scattering, presented as a function of total energy (in relation to an idealized molecular beam experiment) or temperature (for the properties of the gas phase in bulk conditions). We show that these quantities are well-defined and computable, with a temperature-dependent (canonical) time-delay presenting a smooth, monotonic decreasing behavior with temperature, despite an energy-dependent (microcanonical) time-delay of apparent chaotic character. We discuss differences in behavior when considering isotopic variations, O + OO and O + OO, with respect to the reference process O + OO and reveal a greater magnitude of the cumulative time-delay when genuinely reactive events can take place, in the presence of O. These results constitute an addition to more conventional fashions (like cross sections and rate constants) of displaying information related to collisions in various experimental contexts.
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http://dx.doi.org/10.1021/acs.jctc.4c00899 | DOI Listing |
J Chem Theory Comput
January 2025
Laboratoire ICB, UMR-6303 CNRS/uB, Université de Bourgogne, 9 avenue Alain Savary, 21078 Cedex Dijon, France.
We report full quantum-computed average microcanonical, initial state-specific, and canonical cumulative time-delays associated with the O + O scattering, presented as a function of total energy (in relation to an idealized molecular beam experiment) or temperature (for the properties of the gas phase in bulk conditions). We show that these quantities are well-defined and computable, with a temperature-dependent (canonical) time-delay presenting a smooth, monotonic decreasing behavior with temperature, despite an energy-dependent (microcanonical) time-delay of apparent chaotic character. We discuss differences in behavior when considering isotopic variations, O + OO and O + OO, with respect to the reference process O + OO and reveal a greater magnitude of the cumulative time-delay when genuinely reactive events can take place, in the presence of O.
View Article and Find Full Text PDFInt J Environ Res Public Health
November 2024
Swiss Tropical and Public Health Institute, Kreuzstrasse 2, CH-4123 Allschwil, Switzerland.
Background: Malaria remains a climate-driven public health issue in Burkina Faso, yet the interactions between climatic factors and malaria interventions across different zones are not well understood. This study estimates time delays in the effects of climatic factors on malaria incidence, develops forecasting models, and assesses their short-term forecasting performance across three distinct climatic zones: the Sahelian zone (hot/arid), the Sudano-Sahelian zone (moderate temperatures/rainfall); and the Sudanian zone (cooler/wet).
Methods: Monthly confirmed malaria cases of children under five during the period 2015-2021 were analyzed using Bayesian generalized autoregressive moving average negative binomial models.
J Neurophysiol
December 2024
Department of Neuroscience, Brown University, Providence, Rhode Island, United States.
Echolocating big brown bats () detect changes in ultrasonic echo delay with an acuity as sharp as 1 µs or less. How this perceptual feat is accomplished in the nervous system remains unresolved. Here, we examined the precision of latency registration (latency jitter) in neural population responses as a possible mechanism underlying the bat's hyperacuity.
View Article and Find Full Text PDFSci Rep
November 2024
Department of Physics, Shanghai University, Shanghai, 200444, China.
In the face of an infectious disease, a key epidemiological measure is the basic reproduction number, which quantifies the average secondary infections caused by a single case in a susceptible population. In practice, the effective reproduction number, denoted as , is widely used to assess the transmissibility of the disease at a given time t. Real-time estimating this metric is vital for understanding and managing disease outbreaks.
View Article and Find Full Text PDFSci Rep
September 2024
State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, 100083, China.
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