The induced magnetic field of B40 was dissected into contributions from π, σ and core electrons revealing the origins for the formation of the strong long range shielding response characterizing the spherical aromatic nature of the cavernous D2d structure. Our analysis showed the complementary role of π and σ orbitals for the formation of the global shielding cone, with weak π contributions at a long range and strong σ contributions inside the cage, supporting the molecule as double aromatic with weak π and strong σ delocalization. Similar local variations of both π and σ magnetic responses were identified portraying peripheral diatropic and local paratropic currents. The weak π aromaticity is explained on the basis of symmetry rules pertaining to its electronic structure which forbid small gap paratropic rotational excitations.
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http://dx.doi.org/10.1039/c9cp04223g | DOI Listing |
J Phys Chem Lett
January 2025
Department of Chemistry and Applied Biosciences, ETH Zurich, Vladimir Prelog Weg 2, 8093 Zurich, Switzerland.
Relaxation-induced dipolar modulation enhancement (RIDME) is a pulse EPR experiment originally designed to determine distances between spin labels. However, RIDME has several features that make it an efficient tool in a number of "nonconventional" applications, away from the original purpose of this pulse experiment. RIDME appears to be an interesting experiment to probe longitudinal electron spin dynamics, e.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, Hubei Key Laboratory of Materials Chemistry and Service Failure, Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica, Hubei Engineering Research Center for Biomaterials and Medical Protective Materials, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China.
A full-scale structural search was performed using density functional theory calculations and a universal structural prediction evolutionary algorithm. This produced a lowest energy two-dimensional (2D) CoB structure. The CoB-1 global minimum structure has unusual inverse double sandwich features.
View Article and Find Full Text PDFFront Bioeng Biotechnol
January 2025
Institute of Electronics, Computer and Telecommunication Engineering (IEIIT), National Research Council (CNR), Milan, Italy.
Minimally invasive medical treatments for peripheral nerve stimulation are critically needed to minimize surgical risks, enhance the precision of therapeutic interventions, and reduce patient recovery time. Magnetoelectric nanoparticles (MENPs), known for their unique ability to respond to both magnetic and electric fields, offer promising potential for precision medicine due to their dual tunable functionality. In this study a multi-physics modeling of the MENPs was performed, assessing their capability to be targeted through external magnetic fields and become electrically activated.
View Article and Find Full Text PDFFront Neurosci
January 2025
School of Electronic Information and Communications, Huazhong University of Science and Technology, Wuhan City, China.
Introduction: Transcranial magnetic stimulation (TMS) is widely used for the noninvasive activation of neurons in the human brain. It utilizes a pulsed magnetic field to induce electric pulses that act on the central nervous system, altering the membrane potential of nerve cells in the cerebral cortex to treat certain mental diseases. However, the effectiveness of TMS can be compromised by significant heat generation and the clicking noise produced by the pulse in the TMS coil.
View Article and Find Full Text PDFFront Neurol
January 2025
School of Public Health, Shanxi Medical University, Taiyuan, China.
Background: Cognitive impairment (CI) is a condition in which an individual experiences noticeable impairment in thinking abilities. Long-term exposure to aluminum (Al) can cause CI. This study aimed to determine the relationship between CI and MRI-related changes in postroom workers exposed to Al.
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