Article
Chemistry, Physical
Wael Chmaisani, Soumaya Elmoussaoui
Summary: This study focuses on the feasibility of laser cooling the thallium monofluoride TlF+ molecular ion through electronic structure analysis. Ab initio calculations are used to investigate the potential for laser cooling based on spectroscopic constants and equilibrium parameters. The results show promise, with a proposed laser cooling optical cycling scheme based on specific scientific laser wavelengths.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Tomomi Shimazaki, Masanori Tachikawa
Summary: In this study, the excitation energies of asymmetric TTz dye molecules were theoretically studied using dielectric-dependent DFT, showing that the method can reproduce the experimental spectra of dyes in solvents. The dielectric-dependent DFT approach is closely related to COHSEX approximation in the GW method and has been applied to crystalline systems.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Karl K. Irikura
Summary: The zero-temperature thermochemical properties of PtH, PtH+, and PtH- were evaluated using the combined Spin-orbit configuration interaction (SO-CI) and coupled-cluster [CCSDT(Q)] theoretical methods. The obtained predictions for observable quantities show ionization energy IE(PtH) = (9.44 +/- 0.07) eV, electron affinity EA(PtH) = (1.65 +/- 0.04) eV, and dissociation energies D-0(Pt-H) = (329.6 +/- 3.9) kJ mol(-1), D-0(Pt+-H) = (279.3 +/- 5.7) kJ mol(-1), and D-0(Pt--H) = (285.0 +/- 2.4) kJ mol(-1) (uncertainty coverage factor = 2).
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Multidisciplinary
Shashank Kumar Ojha, Prithwijit Mandal, Siddharth Kumar, Jyotirmay Maity, Srimanta Middey
Summary: The nature of energy dissipation processes in high current driven two dimensional superconductors is largely unknown. In this study, the authors investigate this for an interfacial superconductor and find different behaviors across the Berezinskii Kosterlitz Thouless phase transition. Previous studies have extensively explored the dissipation mechanisms in 2D superconductors under small current excitations. However, the dissipation mechanisms at high current drives remain unexplored. The results of this study provide insights into the distinct behavior of energy dissipation in the AlOx/KTaO3 (111) system hosting 2D superconductivity.
COMMUNICATIONS PHYSICS
(2023)
Article
Chemistry, Physical
Humberto da Silva Jr, Qian Yao, Masato Morita, Brian K. Kendrick, Hua Guo, Naduvalath Balakrishnan
Summary: This paper reports the ab initio electronic structure and full-dimensional quantum dynamical calculations of the Li + CaF -> LiF + Ca chemical reaction. The results show that the Li + CaF reaction populates several low-lying vibrational levels and many rotational levels of the product LiF molecule, and the reaction is inefficient in the 1-100 mK regime, allowing sympathetic cooling of CaF by collisions with cold Li atoms.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Construction & Building Technology
Ahmad Soleimani, Mohsen Mahdavi Adeli, Farshad Zamani, Hamid Haghshenas Gorgani
Summary: This research investigates a rotary disk with variable cross-section and incompressible hyperelastic material with functionally graded properties in large hyperelastic deformations. The changes in cross-section and material properties are expressed using a power relation, with (m) representing the changes in cross-section and (n) representing the manner of changes in material properties. The constants used for hyperelastic material have been obtained from experimental data. The obtained equations have been solved for different m, n, and angular velocity values, and the values of radial stresses, tangential stresses, and elongation have been compared. The results show that m and n have a significant impact on disk behavior, and the expected behavior of the disk can be obtained by an optimal selection of these two parameters.
STEEL AND COMPOSITE STRUCTURES
(2022)
Article
Chemistry, Physical
Hugh G. A. Burton, Clotilde Marut, Timothy J. Daas, Paola Gori-Giorgi, Pierre-Francois Loos
Summary: This article investigates the fractional-spin errors in current approximate density functionals and explores the variations of such errors in Hartree-Fock theory. By analyzing the hydrogen atom and H-2(+) cation, similarities between the unrestricted and generalized Hartree-Fock schemes in minimizing errors are revealed. The effects of fractional-spin errors on various properties are also discussed, including the MOller-Plesset adiabatic connection, excited states, and functional- and density-driven errors.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Engineering, Electrical & Electronic
N. Vijayan, Debabrata Nayak, Manju Kumari, Kapil Kumar, Pargam Vashishtha, N. Thirughanasambantham, V. Balachandran, B. Sridhar, Govind Gupta
Summary: The synthesis and growth of bulk size Glycine Zinc Sulphate Pentahydrate (GZS) single crystals were performed using the slow evaporation solution technique (SEST). The crystal structure was confirmed to belong to the triclinic system with a centrosymmetric space group of P 1 over bar. Various characterizations, including X-ray diffraction, FT-IR spectrum analysis, computational analysis, UV-Visible spectroscopy, photoluminescence, and Z-scan measurement, were conducted to investigate the crystal's structural parameters, point defects and grain boundaries, functional groups, optical properties, and third-order nonlinear behavior.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2023)
Article
Chemistry, Physical
Nisha Fatma, Mohan Singh Mehata, Nupur Pandey, Sanjay Pant
Summary: This study focused on the experimental and computational analysis of the solvatochromic behavior of 6-methoxyflavone (6MF), revealing substantial redistribution of pi-electron density in the excited state. The findings indicate that the photophysical behavior of 6MF is influenced by both specific and non-specific solute-solvent interactions.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2021)
Article
Energy & Fuels
Ahmad Telfah, Djemaa Guendouz, Zoulikha Charifi, Hakim Baaziz, Ahmad Mohammad Alsaad, Roland Hergenroder, Renat Sabirianov
Summary: The research focused on studying the structural, electronic, optical, and mechanical properties of XH2 (X=Cа, Sr, Ba) earth hydrides, revealing their stability and phase transition behavior. The results showed strong agreement between calculations and experimental data, highlighting the unique properties of these alkaline earth hydrides.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Multidisciplinary Sciences
Christian Tantardini, Artem R. Oganov
Summary: Electronegativity is a key property of the elements that plays an important role in structural chemistry and solid state chemistry and physics. The widely used thermochemical Pauling scale has drawbacks, leading the authors to propose a new thermochemical scale based on experimental dissociation energies that provides dimensionless values for electronegativity. This new scale corrects the flaws in the Pauling scale and improves the description of chemical bonding and thermochemistry.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Lidan Xiao, Yun Yang, Xinyu Li, Boris F. Minaev, Bing Yan
Summary: High level ab initio calculations were performed on the electronic states and transition properties of a silicon dimer Si-2. The results provide theoretical support for understanding the experimental Si-2 spectra and have potential applications in astrophysics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
G. Nandi, S. Naskar, T. K. Ghosh
Summary: Theoretical investigation was conducted on the reaction mechanism of X + O-3 -XO + O-2 (X = Cl, Br, I), revealing possible reaction pathways and discussing changes during the reaction process. A flat plateau on the potential energy surface in the intermediate region was observed, while the presence of O-2 center dot OX equilibrium geometry strengthened the suggestion of previous investigations regarding the direct reaction mechanism.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Elena Lucci, Sara Giarrusso, Guido Gigli, Andrea Ciccioli
Summary: This study identified the presence of the AuTi gaseous molecule in vapors produced from a gold-titanium alloy at high temperatures. The equilibrium reactions of AuTi(g) = Au(g) + Ti(g) and AuTi(g) + Au(g) = Au-2(g) + Ti(g) were investigated and the dissociation energies of AuTi, AuSc, and AuFe were determined. The experimental results were compared with theoretical calculations and showed that AuTi has a stronger bond compared to AuFe, in accordance with the trend observed in monochlorides. This finding suggests a pseudo-halogen bonding behavior of gold in the AuM and MCl diatomic series.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Arpita Mukherjee, Pritha Mondal, Anshu Pandey, Awadhesh Narayan
Summary: This paper presents a theoretical approach to understanding the role of defect states in hole localization in chalcopyrite quantum dots, successfully explaining multiple experimental results and emphasizing the importance of copper d-orbital participation in the valence band. The study also provides a detailed explanation of radiative lifetime. The results of the study match well with experimentally reported values.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)