The corresponding hydrogen, carbon and nitrogen atomic dipolar polarisabilities and effective charges given by Fraga are used for the determination of theoretical UV absorption spectra of azulene, 1,3-diaza-azulene and 2-phenyl-1,3-diaza-azulene and their self-associations. These spectra are obtained for the first time using the atom monopole dipole interaction model and compared to those given experimentally by other authors.
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http://dx.doi.org/10.1016/s1386-1425(00)00227-4 | DOI Listing |
Nano Lett
January 2025
Institute of Future Technology, Southwest Jiaotong University, Chengdu 610031, China.
Building insights into the structure-performance relationship of catalysts has been emphasized recently. However, it remains a challenge due to catalysts' various and complex structures, especially the easily overlooked influence of the support material. Here, we reveal the crucial influences of boron introduction on synthesizing 3D carbon nanotube monoliths with embedded multistate Co metals, i.
View Article and Find Full Text PDFCurr Med Chem
January 2025
Department of Electronics & Communication Engineering, Jaypee University of Information Technology, Solan, H.P., India.
A planktonic population of bacteria can form a biofilm by adhesion and colonization. Proteins known as "adhesins" can bind to certain environmental structures, such as sugars, which will cause the bacteria to attach to the substrate. Quorum sensing is used to establish the population is dense enough to form a biofilm.
View Article and Find Full Text PDFCurr Mol Med
January 2025
Department of Anesthesiology, Baoan Central Hospital of Shenzhen, Shenzhen, Guangdong Province, China.
Background: Morphine, a mu-opioid receptor (MOR) agonist commonly utilized in clinical settings alongside chemotherapy to manage chronic pain in cancer patients, has exhibited contradictory effects on cancer, displaying specificity toward certain cancer types and doses.
Objective: The aim of this study was to conduct a systematic assessment and comparison of the impacts of morphine on three distinct cancer models in a preclinical setting.
Methods: Viability and apoptosis assays were conducted on a panel of cancer cell lines following treatment with morphine, chemotherapy drugs alone, or their combination.
J Chem Theory Comput
January 2025
Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.
Generalized Hartree-Fock (GHF) is a long-established electronic structure method that can lower the energy (compared to spin-restricted variants) by breaking physical wave function symmetries, namely and . After an exposition of GHF theory, we assess the use of GHF trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC-G) calculations of strongly correlated molecular systems including symmetrically stretched hydrogen rings, carbon dioxide, and dioxygen. Imaginary time propagation is able to restore symmetry and yields energies of comparable or better accuracy than CCSD(T) with unrestricted HF and GHF references, and consistently smooth dissociation curves─a remarkable result given the relative scalability of ph-AFQMC-G to larger system sizes.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
School of Electrical Engineering, Kookmin University, Seoul 02707, Republic of Korea.
In this study, we analyze the characteristics of fast transient drain current () in IGZO-based field-effect transistors (FETs) with different composition ratios (device O: ratio of 1:1:1 for In, Ga, Zn, device G: ratio of 0.307:0.39:0.
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