We discuss the consequences of a variant of the Hatano-Sasa relation in which a nonstationary distribution is used in place of the usual stationary one. We first show that this nonstationary distribution is related to a difference of traffic between the direct and dual dynamics. With this formalism, we extend the definition of the adiabatic and nonadiabatic entropies introduced by M. Esposito and C. Van den Broeck in Phys. Rev. Lett. 104, 090601 (2010) for the stationary case. We also obtain interesting second-law-like inequalities for transitions between nonstationary states.
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Acc Chem Res
January 2025
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
ConspectusPhotochemical reactions have always been the source of a great deal of mystery. While classified as a type of chemical reaction, no doubts are allowed that the general tenets of ground-state chemistry do not directly apply to photochemical reactions. For a typical chemical reaction, understanding the critical points of the ground-state potential (free) energy surface and embedding them in a thermodynamics framework is often enough to infer reaction yields or characteristic time scales.
View Article and Find Full Text PDFBMC Med Res Methodol
January 2025
Systems Engineering & Operations Research, George Mason University, Fairfax, VA, 22030, USA.
Background: In this work, we implement a data-driven approach using an aggregation of several analytical methods to study the characteristics of COVID-19 daily infection and death time series and identify correlations and characteristic trends that can be corroborated to the time evolution of this disease. The datasets cover twelve distinct countries across six continents, from January 22, 2020 till March 1, 2022. This time span is partitioned into three windows: (1) pre-vaccine, (2) post-vaccine and pre-omicron (BA.
View Article and Find Full Text PDFPLoS One
November 2024
College of Economics and Management, China Agricultural University, Beijing, China.
In recent years, the domestic live pig price has risen and fallen rapidly and fluctuated frequently, which has greatly impacted the live pig industry. The level of price volatility in the pig market has served as a significant indication of the progress of the agricultural sector. Identifying the dominant factors affecting the fluctuation of pig prices has become more important.
View Article and Find Full Text PDFJ Chem Theory Comput
November 2024
Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Km. 6 Antigua carretera a Progreso Apdo. Postal 73, Cordemex, 97310 Mérida, Mexico.
The recrossing effect and hindered rotations can lead to significant inaccuracies in rate constant calculations using transition state theory and the harmonic oscillator approximation. To address these issues, we enhanced , a -based computational tool, by integrating the canonical variational transition state theory (CVT) and the hindered rotor model, effectively mitigating the limitations of traditional methods. CVT rate constants are calculated using electronic structure data from nonstationary points along the minimum-energy path.
View Article and Find Full Text PDFPLoS One
October 2024
Centro de Ciencias de la Complejidad, Universidad Nacional Autónoma de México, Ciudad de México, México.
In this study, we analyze magnetoencephalographic (MEG) recordings from 48 clinically healthy subjects obtained from the Human Connectome Project (HCP) while they performed a working memory task and a motor task. Our results reveal a well-developed, stable interrelation pattern that spans the entire scalp and is nearly universal, being almost task- and subject-independent. Additionally, we demonstrate that this pattern closely resembles a stationary correlation pattern (SCP) observed in EEG signals under various physiological and pathological conditions (the distribution of Pearson correlations are centered at about 0.
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