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Accelerating Quantum Anharmonic Vibrational Calculations by Atom-Specific Hybrid Basis Set-Based Potential Energy Surface Approach.
J Phys Chem A
January 2025
Department of Chemistry and Chemical Sciences, Central University Jammu, Samba 181143, Jammu and Kashmir, India.
The development of accurate yet fast quantum mechanical methods to calculate the anharmonic vibrational spectra of large molecules is one of the major goals of ongoing developments in this field. This study extensively explores and validates a hybrid electronic basis set approach for anharmonic vibrational calculations, where the molecule is segregated into different computational layers, and such layers are then treated with different levels of electronic basis sets. Following the system-bath model, the atoms corresponding to the active sites are treated in more accurate but computationally slower, large basis set and the rest of the atoms in less accurate but computationally faster, small basis set to construct the anharmonic hybrid potential energy surface (PES).
View Article and Find Full Text PDFTheoretical insights into spacer molecule design to tune stability, dielectric, and exciton properties in 2D perovskites.
Nanoscale
January 2025
Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Macau SAR 999078, China.
Two-dimensional organic-inorganic perovskites have garnered extensive interest owing to their unique structure and optoelectronic performance. However, their loose structures complicate the elucidation of mechanisms and tend to cause uncertainty and variations in experimental and calculated results. This can generally be rooted in dynamically swinging spacer molecules through two mechanisms: one is the intrinsic geometric steric effect, and the other is related to the electronic effect orbital overlapping and electronic screening.
View Article and Find Full Text PDFOn-Demand Polymer Materials for Sustainability and Space.
Annu Rev Chem Biomol Eng
January 2025
1School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia, USA; email:
Production of polymer material goods on-demand is a recurring science fiction element, but advances in chemistry and engineering have pushed it closer to reality. Experienced at a hobby scale by 3D printing enthusiasts and at an industrial level through rapid prototyping and modular manufacturing, the approach is on its way to further flexibility and high-performance material production. We review the advances in on-demand materials design as well as manufacturing, using examples in space exploration and sustainability, because these are cases where the value proposition for rapid changes in materials is strong.
View Article and Find Full Text PDFExploring the bonding in alkaline earth halides AeX (Ae = Be-Ba, X = F-I) from Fermi hole localization and QTAIM perspectives.
Phys Chem Chem Phys
January 2025
Grupo de Química Computacional y Teórica (QCT-USFQ), Departamento de Ingeniería Química, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, Quito 17-1200-841, Ecuador.
A theoretical description of various [AeX] (Ae = Be-Ba, X = F-I) systems, some of which have been reported in the literature to bear an unusual quadruple bond between the metal and the halogen, is provided based on both (i) the localization of the Fermi hole and (ii) the topological analysis of the one-electron density. Insights into the bond order of various [AeX] systems are inferred on the basis of the number of electrons localized in the bond basin, the topology of the Fermi hole information computed along the bond axis, and the delocalization index. The results suggest that the [AeX] molecules present a bond with attributes closer to a classical dative bond than to a multiple one, being characterized by large stabilization due to the electrostatic interaction between the polarized metal and the halogen anion.
View Article and Find Full Text PDFPseudo-Perception: A New Concept for Resolving the Problems of Long Instruments in Neurosurgical Interventions.
Cureus
November 2024
Department of Surgery, Baghdad Teaching Hospital, Medical City Complex, Baghdad, IRQ.
Long surgical instruments, particularly in brain endoscopy, often compromise precision and control due to the physical distance between the surgeon's hand and the instrument's tip, increasing the likelihood of tremors. Various technological solutions, including robotics, have been proposed to address this issue. This report outlines the development of a pseudo-perception system aimed at improving control over long instruments in neurosurgical procedures by manipulating visual feedback to enhance the surgeon's sense of proximity to the instrument's tip.
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