In this paper, we show that a remarkably simple correction can be made to the equation of motion which governs the evolution of the electronic wavefunction over some prescribed nuclear trajectory in the fewest-switches surface hopping algorithm. This corrected electronic equation of motion can then be used in conjunction with traditional or modified surface hopping methods to calculate nonadiabatic effects in large systems. Although the correction adds no computational cost to the algorithm, it leads to a dramatic improvement in scattering probabilities for all model problems studied thus far. We show that this correction can be applied to one of Tully's original one-dimensional model problems or to a more sophisticated two-dimensional example and yields substantially greater accuracy than the traditional approach.
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http://dx.doi.org/10.1063/1.3603447 | DOI Listing |
Sports Biomech
January 2025
School of Kinesiology, Auburn University, Auburn, AL, USA.
An athlete's performance and musculoskeletal health hinges on their ability to adapt their movements to varying environmental constraints. However, research has yet to offer a thorough understanding of whether coordination variability is altered in response to different synthetic and natural turf surfaces. The purpose of this study was to investigate lower extremity coordination variability during hopping and running on four turf surfaces-three synthetic and one natural.
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January 2025
State Key Laboratory of Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun, P. R. China.
Photoluminescence is one of the most intriguing properties of metal nanoclusters derived from their molecular-like electronic structure, however, achieving high photoluminescence quantum yield (PLQY) of metal core-dictated fluorescence remains a formidable challenge. Here, we report efficient suppression of the total structural vibrations and rotations, and management of the pathways and rates of the electron transfer dynamics to boost a near-unity absolute PLQY, by decorating progressive addition of cations. Specifically, with the sequential addition of Zn, Ag, and Tb into the 3-mercaptopropionic acids capped Au nanoclusters (NCs), the low-frequency vibration of the metal core progressively decreases from 144.
View Article and Find Full Text PDFAcc 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 PDFAngew Chem Int Ed Engl
January 2025
School of Chemistry, Engineering Research Center of Energy Storage Materials and Devices, Ministry of Education, National Innovation Platform (Center) for Industry-Education Integration of Energy Storage Technology, Engineering Research Center of Energy Storage Material and Chemistry, Universities of Shaanxi Province, Xi'an Jiaotong University, Xi'an, 710049, China.
Direct regeneration of spent lithium-ion batteries offers economic benefits and a reduced CO footprint. Surface prelithiation, particularly through the molten salt method, is critical in enhancing spent cathode repair during high-temperature annealing. However, the sluggish Li transport kinetics, which predominantly relies on thermally driven processes in the traditional molten salt methods, limit the prelithiation efficiency and regeneration of spent cathodes.
View Article and Find Full Text PDFBiology (Basel)
November 2024
Department of Biology, Ecology and Earth Sciences, University of Calabria, 87036 Rende, Italy.
The surface behaviours of humpback whales were studied in the presence of a whale-watching vessel at Nosy Be (Madagascar) during whale-watching activities, in order to characterise the ethogram of these animals. Data were collected from July to October 2018. Of the 75 total trips, humpback whales were observed 68 times and different types of aggregations were observed: Groups (33.
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