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An amplification mechanism for weak ELF magnetic fields quantum-bio effects in cancer cells.
Sci Rep
January 2025
Institute of Biochemistry and Biophysics, University of Tehran, Tehran, Iran.
Observing quantum mechanical characteristics in biological processes is a surprising and important discovery. One example, which is gaining more experimental evidence and practical applications, is the effect of weak magnetic fields with extremely low frequencies on cells, especially cancerous ones. In this study, we use a mathematical model of ROS dynamics in cancer cells to show how ROS oscillatory patterns can act as a resonator to amplify the small effects of the magnetic fields on the radical pair dynamics in mitochondrial Complex III.
View Article and Find Full Text PDFDeciphering the abnormal IR spectral density of phthalic acid dimer crystals: Unveiling the role of the dynamical effects of the Davydov coupling and the mechanisms of relaxation.
Spectrochim Acta A Mol Biomol Spectrosc
January 2025
Physics Department, College of Science, King Faisal University, Al Ahsa, 31982, Saudi Arabia. Electronic address:
To consistently determine the anomalous characteristics of phthalic acid crystal (PAC) derivatives, we performed quantum dynamics simulations of the infrared spectral density of the h-PAC and d-PAC isotopomers that show up in the H/D isotopic frequency domain at two different temperatures viz. 77 and 298 K. A theoretical framework explaining the dynamical cooperative interactions within the hydrogen bonds (HBs) in the PAC crystals across a simulation of IR spectral density of the stretching band was developed.
View Article and Find Full Text PDFQM Investigation of Rare Earth Ion Interactions with First Hydration Shell Waters and Protein-Based Coordination Models.
J Phys Chem B
January 2025
Department of Biomedical Engineering, The University of Texas at Austin, Austin, Texas 78712, United States.
Conventional methods for extracting rare earth metals (REMs) from mined mineral ores are inefficient, expensive, and environmentally damaging. Recent discovery of lanmodulin (LanM), a protein that coordinates REMs with high-affinity and selectivity over competing ions, provides inspiration for new REM refinement methods. Here, we used quantum mechanical (QM) methods to investigate trivalent lanthanide cation (Ln) interactions with coordination systems representing bulk solvent water and protein binding sites.
View Article and Find Full Text PDFHow does goldene stack?
Mater Horiz
January 2025
Department of Applied Physics and Center for Computational Engineering and Sciences, State University of Campinas, Campinas, São Paulo, Brazil.
The recent synthesis of goldene, a 2D atomic monolayer of gold, has opened new avenues in exploring novel materials. However, the question of when multilayer goldene transitions into bulk gold remains unresolved. This study used density functional theory calculations to address this fundamental question.
View Article and Find Full Text PDFThe Best of Both Worlds: ΔDFT Describes Multiresonance TADF Emitters with Wave-Function Accuracy at Density-Functional Cost.
J Phys Chem Lett
January 2025
Mulliken Center for Theoretical Chemistry, Clausius Institute for Physical and Theoretical Chemistry, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.
With their narrow-band emission, high quantum yield, and good chemical stability, multiresonance thermally activated delayed fluorescence (MR-TADF) emitters are promising materials for OLED technology. However, accurately modeling key properties, such as the singlet-triplet (ST) energy gap and fluorescence energy, remains challenging. While time-dependent density functional theory (TD-DFT), the workhorse of computational materials science, suffers from fundamental issues, wave function-based coupled-cluster (CC) approaches, like approximate CC of second-order (CC2), are accurate but suffer from high computational cost and unfavorable scaling with system size.
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