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h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra.
J Chem Phys
January 2025
Division of Energy, Matter and Systems, School of Science and Engineering, University of Missouri-Kansas City, Kansas City, Missouri 64110, USA.
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid molecular dynamics, which combines the recently introduced fast quasi-CMD (f-QCMD) method with fast CMD (f-CMD). In this scheme, molecules that are believed to suffer more seriously from the curvature problem of CMD, e.
View Article and Find Full Text PDFQuantum memory at nonzero temperature in a thermodynamically trivial system.
Nat Commun
January 2025
Department of Physics and Center for Theory of Quantum Matter, University of Colorado, Boulder, CO, USA.
Passive error correction protects logical information forever (in the thermodynamic limit) by updating the system based only on local information and few-body interactions. A paradigmatic example is the classical two-dimensional Ising model: a Metropolis-style Gibbs sampler retains the sign of the initial magnetization (a logical bit) for thermodynamically long times in the low-temperature phase. Known models of passive quantum error correction similarly exhibit thermodynamic phase transitions to a low-temperature phase wherein logical qubits are protected by thermally stable topological order.
View Article and Find Full Text PDFKey Kinetic Interactions between NO and Unsaturated Hydrocarbons: H Atom Abstraction from C-C Alkynes, Dienes, and Trienes by NO.
J Phys Chem A
January 2025
Department of Mechanical Engineering, The Hong Kong Polytechnic University, Kowloon, Hong Kong SAR 999077, China.
An adequate understanding of the NO interacting chemistry is a prerequisite for a smoother transition to carbon-lean and carbon-free fuels such as ammonia and hydrogen. In this regard, this study presents a comprehensive study on the H atom abstraction by NO from C to C alkynes, dienes, and trienes forming 3 HNO isomers (i.e.
View Article and Find Full Text PDFCorrection to: Estimating the influence of high temperature on hand, foot, and mouth disease incidence in China.
Environ Sci Pollut Res Int
January 2025
Shandong Center for Disease Control and Prevention, Jinan, 250014, China.
In vitro detoxification of aflatoxin B1 by Lactiplantibacillus plantarum isolated from the north of Iran: A pioneering insights into the origin of fermented beverages.
Folia Microbiol (Praha)
December 2024
Laboratory Sciences Research Center, Golestan University of Medical Sciences, Gorgan, Iran.
The contamination of food and animal feeds with mycotoxions, particularly aflatoxin B1 (AFB1), poses significant risks to human health and causes economic losses. This study investigated bacteria from various fermented milk products to assess their ability to detoxify AFB1. A variety of household fermented kefir milk, kefir-like beverages, and kefir grains were collected from rural areas and subjected to microbiological analysis.
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