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Quantum chemical study of molecular properties of small branched-chain amino acids in water.
Amino Acids
January 2025
Faculty of Natural Sciences, University of SS Cyril and Methodius, 91701, Trnava, Slovakia.
Four aliphatic amino acids-α-aminobutyric acid (AABA), β-aminobutyric acid (BABA), α-aminoisobutyric acid (AAIBA) and β-aminoisobutyric acid (BAIBA) were investigated in water as a solvent by two quantum chemical methods. B3LYP hybrid version of DFT was used for geometry optimization and a full vibrational analysis of neutral molecules, their cations and anions in the canonical and zwitterionic forms (6 forms for each species). Ab initio DLPNO-CCSD(T) method was applied in the geometry pre-optimized by B3LYP.
View Article and Find Full Text PDFThe temperature dependence of Mössbauer quadrupole splitting values: a quantum chemical analysis.
Chem Commun (Camb)
January 2025
Department of Chemistry, Quantum Chemistry, TU Darmstadt, Peter-Grünberg-Str. 4, 64287 Darmstadt, Germany.
The two key parameters extracted from Mössbauer spectroscopy, isomer shift and quadrupole splitting, have well-known temperature dependencies. While the behavior of the values following a temperature change has long been known, its microscopic origins are less clear. For quantum chemical calculations - formally representing the situation at 0 K - significant discrepancies with the experiment can arise, especially at elevated temperatures.
View Article and Find Full Text PDFMXene-antenna electrode with collective multipole resonances.
Nanoscale
February 2024
Department of Electrical and Computer Engineering, University of New Mexico, Albuquerque, New Mexico 87131, USA.
Two-dimensional transition metal carbides and nitrides (MXene-s) are the focus of extensive research due to their exceptional potential for practical applications. We study nanostructured MXene layers to design photodetector electrodes and increase their response through hot-electron generation. We demonstrate that the lattice arrangement plays a crucial role in exciting strong optical resonances in the nanostructured MXene, specifically TiCT, despite its high loss and weak optical resonances in an isolated antenna.
View Article and Find Full Text PDFUltrahigh- Metasurface Transparency Band Induced by Collective-Collective Coupling.
Nano Lett
January 2024
CAS Key Laboratory of Human-Machine Intelligence-Synergy Systems, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China.
The metasurface analogue of electromagnetically induced transparency (EIT) provides a chip-scale platform for achieving light delay and storage, high factors, and greatly enhanced optical fields. However, the literature relies on the coupling between localized and localized or localized and collective resonances, limiting the factor and related performance. Here, we report a novel approach for realizing collective EIT-like bands with a measured factor reaching 2750 in silicon metasurfaces in the near-infrared regime, exceeding the state of the art by more than 5 times.
View Article and Find Full Text PDFQuantum spin nematic phase in a square-lattice iridate.
Nature
January 2024
Center for Artificial Low Dimensional Electronic Systems, Institute for Basic Science, Pohang, South Korea.
Spin nematic is a magnetic analogue of classical liquid crystals, a fourth state of matter exhibiting characteristics of both liquid and solid. Particularly intriguing is a valence-bond spin nematic, in which spins are quantum entangled to form a multipolar order without breaking time-reversal symmetry, but its unambiguous experimental realization remains elusive. Here we establish a spin nematic phase in the square-lattice iridate SrIrO, which approximately realizes a pseudospin one-half Heisenberg antiferromagnet in the strong spin-orbit coupling limit.
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