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Two multifunctional zero-dimensional Gd(III) complexes: magnetocaloric effect and anticancer mechanisms for lung cancer.
J Inorg Biochem
January 2025
Department of Pharmaceutical Engineering, Anhui Provincial Key Laboratory of Tumor Evolution and Intelligent Diagnosis and Treatment, Bengbu Medical University, Bengbu 233030, PR China. Electronic address:
Two Gd(III) complexes [GdL(HO)(NO)(CHOH)(CHCHOH)] (Gd1) and [Gd(OOCCH)L(HO)]•2(HO) (Gd2) (HL = 2-pyridylcarboxaldehyde isonicotinoylhydrazone) were synthesized with a Schiff base ligand. Crystallographic study reveals both Gd1 and Gd2 have a zero-dimensional mononuclear or binuclear structure. Magnetic investigations demonstrate that Gd1 and Gd2 exhibit potential magnetocaloric effects due to Gd(III) ions, which provide negligible magnetic anisotropy, and possess low-lying excited spin states.
View Article and Find Full Text PDFFractional Spinon Quasiparticles in Open-Shell Triangulene Spin-1/2 Chains.
J Am Chem Soc
January 2025
Tsung-Dao Lee Institute, Shanghai Jiao Tong University, Shanghai 201210, China.
The emergence of spinon quasiparticles, which carry spin but lack charge, is a hallmark of collective quantum phenomena in low-dimensional quantum spin systems. While the existence of spinons has been demonstrated through scattering spectroscopy in ensemble samples, real-space imaging of these quasiparticles within individual spin chains has remained elusive. In this study, we construct individual Heisenberg antiferromagnetic spin-1/2 chains using open-shell [2]triangulene molecules as building blocks.
View Article and Find Full Text PDFEnergetic and Electronic Properties of AcX and LaX (X = O and F).
J Phys Chem A
January 2025
Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.
The bonding and spectroscopic properties of LaX and AcX (X = O and F) diatomic molecules were studied by high-level ab initio CCSD(T) and SO-CASPT2 electronic structure calculations. Bond dissociation energies (BDEs) were calculated at the Feller-Peterson-Dixon (FPD) level. Potential energy curves and spectroscopic constants for the lowest-lying spin-orbit Ω states were obtained at the SO-CASPT2/aQ-DK level.
View Article and Find Full Text PDFCore-Excited States for Open-Shell Systems in Similarity-Transformed Equation-of-Motion Theory.
J Chem Theory Comput
January 2025
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
X-ray absorption spectroscopy (XAS) is a powerful method for exploring molecular electronic structure by exciting core electrons into higher unoccupied molecular orbitals. In this study, we present the first integration of the spin-unrestricted similarity-transformed equation-of-motion coupled cluster method (CVS-USTEOM-CCSD) for core-excited and core-ionized states into the ORCA quantum chemistry package. Using the core-valence separation (CVS) approach, we evaluate the accuracy of CVS-USTEOM-CCSD across 13 open-shell organic systems, covering over 20 core excitations with diverse spin multiplicities (doublet, triplet, and quartet).
View Article and Find Full Text PDFCorrelated spin-wave generation and domain-wall oscillation in a topologically textured magnetic film.
Nat Mater
January 2025
Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, NY, USA.
Spin waves, or magnons, are essential for next-generation energy-efficient spintronics and magnonics. Yet, visualizing spin-wave dynamics at nanoscale and microwave frequencies remains a formidable challenge due to the lack of spin-sensitive, time-resolved microscopy. Here we report a breakthrough in imaging dipole-exchange spin waves in a ferromagnetic film owing to the development of laser-free ultrafast Lorentz electron microscopy, which is equipped with a microwave-mediated electron pulser for high spatiotemporal resolution.
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