We present the first ab initio potential energy surfaces (PESs) for the PO(XΠ)-He van der Waals system. The PESs were obtained using the open-shell partially spin-restricted coupled cluster approach with single, double and perturbative triple excitations [UCCSD(T)]. The augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis set was employed supplemented by mid-bond functions. Integral and differential cross sections for the rotational excitation in PO-He collisions were calculated using the new PES and compared with results in similar systems. Finally, our work presents the first hyperfine-resolved cross sections for this system that are needed for accurate modelling in astrophysical environments.
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Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012 China. Electronic address:
The line list is essential for accurately modeling various astrophysical phenomena, such as stellar photospheres and atmospheres of extrasolar planets. This paper introduces a new line database for the PS molecule spanning from the ultraviolet to the infrared regions, covering wavenumbers up to 45000 cm and containing over ten million transitions between 150,458 states with total angular momentum J < 160. Accurate line intensities for rotational, vibrational and electronic transitions are generated by using the general purpose variational code DUO.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Department of Energy Engineering, Hanyang University, Seoul 04763, Republic of Korea.
Lithium-tellurium (Li-Te) batteries are gaining attention as a promising next-generation energy storage system due to their superior electrical conductivity and high volumetric capacity compared to sulfur and selenium. Tellurium's unique properties, such as suitable redox potential, excellent conductivity, high volumetric capacity, and greatest stability, position it as a strong candidate for negative electrode materials. This study explores the potential of metal tellurides, specifically CuTe and FeTe monolayers, as effective tellurium host materials, leveraging their polar interactions with lithium polytellurides.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Scuola Superiore Meridionale, Napoli, Italy.
Light-driven molecular rotary motors are nanometric machines able to convert light into unidirectional motions. Several types of molecular motors have been developed to better respond to light stimuli, opening new avenues for developing smart materials ranging from nanomedicine to robotics. They have great importance in the scientific research across various disciplines, but a detailed comprehension of the underlying ultrafast photophysics immediately after photo-excitation, that is, Franck-Condon region characterization, is not fully achieved yet.
View Article and Find Full Text PDFNat Commun
January 2025
School of Materials Science and Engineering, Peking University, Beijing, P.R. China.
Designing catalysts with well-defined, identical sites that achieve site-specific selectivity, and activity remains a significant challenge. In this work, we introduce a design principle of topological-single-atom catalysts (T-SACs) guided by density functional theory (DFT) and Ab initio molecular dynamics (AIMD) calculations, where metal single atoms are arranged in asymmetric configurations that electronic shield topologically misorients d orbitals, minimizing unwanted interactions between reactants and the support surface. Mn/CeO catalysts, synthesized via a charge-transfer-driven approach, demonstrate superior catalytic activity and selectivity for NO removal.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
Center of Nanomaterials for Renewable Energy (CNRE), State Key Laboratory of Electrical Insulation and Power Equipment, School of Electrical Engineering, Xi'an Jiaotong University, Xi'an 710049, P. R. China.
The Fe-N-C catalyst, featuring a single-atom Fe-N configuration, is regarded as one of the most promising catalytic materials for the oxygen reduction reaction (ORR). However, the significant activity difference under acidic and alkaline conditions of Fe-N-C remains a long-standing puzzle. In this work, using extensive ab initio molecular dynamics (AIMD) simulations, we revealed that pH conditions influence ORR activity by tuning the surface charge density of the Fe-N-C surface, rather than through the direct involvement of HO or OH ions.
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