Cross sections for charge transfer and ionization in proton-uracil collisions are studied, for collision energies 0.05
Download full-text PDF
Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9916859 PMC http://dx.doi.org/10.3390/ijms24032172 DOI Listing Publication Analysis
Top Keywords
Similar Publications
On machine learnability of local contributions to interatomic potentials from density functional theory calculations.
Sci Rep
December 2024
Department of Physics, Shahid Beheshti University, Tehran, 1983969411, Iran.
Machine learning interatomic potentials, as a modern generation of classical force fields, take atomic environments as input and predict the corresponding atomic energies and forces. We challenge the commonly accepted assumption that the contribution of an atom can be learned from the short-range local environment of that atom. We employ density functional theory calculations to quantify the decay of the induced electron density and electrostatic potential in response to local perturbations throughout insulating, semiconducting and metallic samples of different dimensionalities.
View Article and Find Full Text PDFMorphology control and enhanced activity of (Cu-S)MOF@ZnS heterostructures for photocatalytic H production.
J Colloid Interface Sci
December 2024
Department of Chemistry, Fu Jen Catholic University, New Taipei City 24205, Taiwan.
A novel metal-organic framework (MOF), (Cu-S)MOF, with a copper-sulfur planar structure was applied to photocatalytic H production application. (Cu-S)MOF@ZnS nanocomposite was synthesized using a microwave-assisted hydrothermal approach. The formation of (Cu-S)MOF and wurtzite ZnS in the composite nanoparticles was analyzed by X-ray diffraction (XRD), field emission-scanning electron microscopy (FESEM), and high-resolution transmission electron microscope (HRTEM).
View Article and Find Full Text PDFTo realize the aim of easy and accurate detection of ammonia and picric acid (PA) in both aqueous and vapor phases based on function-oriented investigation principles, in the present study, we include a luminescent performance with recognition performance, taking into account the application conditions. Zn(II) ions with luminescence qualities and an amine-substituted imidazole moiety with selective recognition properties towards picric acid and ammonia are coupled to generate a novel 1D luminous Zn(II) coordination polymer, Zn-CP [{Zn(II)( 2-ABZ)2(2-BDC)}].MeOH]∞, where 2-ABZ and 2-BDC stand for terephthalic acid and protonated 2 aminobenzimidazole, respectively.
View Article and Find Full Text PDFAdsorption and Sensing Performance of Transition Metal Decorated Graphene Quantum Dots for AsH, NH, PH, and HS.
Langmuir
December 2024
Department of Physics, National Institute of Technology, Jamshedpur-831014, India.
We have conducted a systematic study employing density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) to explore the gas sensing capabilities of nitrogen-doped single vacancy graphene quantum dots (SV/3N) decorated with transition metals (TM = Mn, Co, Cu). We have studied the interactions between TM@SV/3N and four different target gases (AsH, NH, PH, and HS) through the computation of adsorption energies, charge transfer, noncovalent interaction, density of states, band gap, and work function for 12 distinct adsorption systems. Our comprehensive analysis included an in-depth assessment of sensors' stability, sensitivity, selectivity, and reusability for practical applications.
View Article and Find Full Text PDFOne-Pot Synthesis of Oxygen Vacancy-Rich Amorphous/Crystalline Heterophase CaWO Nanoparticles for Enhanced Radiodynamic-Immunotherapy.
Adv Sci (Weinh)
December 2024
New Cornerstone Science Laboratory, MOE Key Laboratory for Analytical Science of Food Safety and Biology, College of Chemistry, Fuzhou University, Fuzhou, 350108, China.
Radiodynamic therapy that employs X-rays to trigger localized reactive oxygen species (ROS) generation can tackle the tissue penetration issue of phototherapy. Although calcium tungstate (CaWO) shows great potential as a radiodynamic agent benefiting from its strong X-ray absorption and the ability to generate electron-hole (e-h) pairs, slow charge carrier transfer and fast e-h recombination greatly limit its ROS-generating performance. Herein, via a one-pot wet-chemical method, oxygen vacancy-rich amorphous/crystalline heterophase CaWO nanoparticles (Ov-a/c-CaWO NPs) with enhanced radiodynamic effect are synthesized for radiodynamic-immunotherapy of cancer.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!