The ground state intermolecular potential energy surface for the p-difluorobenzene-Ar van der Waals complex is evaluated using the coupled cluster singles and doubles including connected triple excitations [CCSD(T)] model and the augmented correlation consistent polarized valence double-zeta basis set extended with a set of 3s3p2d1f1g midbond functions. The surface minima are characterized by the Ar atom located above and below the difluorobenzene center of mass at a distance of 3.5290 A. The corresponding binding energy is -398.856 cm(-1). The surface is used in the evaluation of the intermolecular level structure of the complex. The results clearly improve previously available data and show the importance of using a good correlation method and basis set when dealing with van der Waals complexes.
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http://dx.doi.org/10.1021/jp0538969 | DOI Listing |
J Am Chem Soc
January 2025
Institut für Anorganische Chemie and International Center for Advanced Studies of Energy Conversion, Georg-August-Universität Göttingen, Tammannstr 4, 37077 Göttingen, Germany.
Nitrenes (R-N) have been subject to a large body of experimental and theoretical studies. The fundamental reactivity of this important class of transient intermediates has been attributed to their electronic structures, particularly the accessibility of triplet vs singlet states. In contrast, electronic structure trends along the heavier pnictinidene analogues (R-Pn; Pn = P-Bi) are much less systematically explored.
View Article and Find Full Text PDFThe objective of this Scientific Opinion is to assess the hazards and welfare consequences associated with the slaughter of horses for human consumption. The entire slaughter procedure, from arrival at the slaughterhouse until death, is divided into three phases: Phase 1 - pre-stunning, Phase 2 - stunning and Phase 3 - bleeding. Phase 1 includes the following processes (in chronological order): (a) arrival, (b) unloading of the animals from the vehicle, (c) lairage, (d) handling and moving to the stunning area and (e) restraint before application of the stunning method.
View Article and Find Full Text PDFFront Oncol
January 2025
Laboratorio de Farmacogenética, UMIEZ, Facultad de Estudios Superiores Zaragoza, Universidad Nacional Autónoma de México, Ciudad de México, Mexico.
Drug repositioning, the practice of identifying novel applications for existing drugs beyond their originally intended medical indications, stands as a transformative strategy revolutionizing pharmaceutical productivity. In contrast to conventional drug development approaches, this innovative method has proven to be exceptionally effective. This is particularly relevant for cancer therapy, where the demand for groundbreaking treatments continues to grow.
View Article and Find Full Text PDFJ Comput Assist Tomogr
January 2025
Department of Radiological Sciences.
Objective: This study evaluated the performance of a deep learning-based vertebral compression fracture (VCF) detection tool in patients with incidental VCF. The purpose of this study was to validate this tool across multiple sites and multiple vendors.
Methods: This was a retrospective, multicenter, multinational blinded study using anonymized chest and abdominal CT scans performed for indications other than VCF in patients ≥50 years old.
The significant absorption and scattering of light during its propagation in water severely degrade the quality of underwater imaging, presenting challenges for developing high-precision 3D imaging techniques based on optical methods. Polarization imaging has demonstrated effectiveness in mitigating the effects of scattering, making it a valuable approach for underwater imaging. Additionally, the polarization state of reflected light can be utilized for surface normal estimation and 3D shape reconstruction.
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