In order to apply wavefunction-based correlation methods to solids it is necessary to have reliable Hartree-Fock (HF) results for the infinite system of interest. We performed Hartree-Fock calculations for the group 2 heavy alkali-earth metals Ca, Sr, and Ba. For that, basis sets of valence-double-ζ quality have been optimized for the periodic systems. In all cases small-core pseudopotentials were used to deal with the scalar-relativistic effects. We determine the cohesive energies, the equilibrium volumes and the bulk moduli of the systems at the Hartree-Fock level and compare them with experimental data as well as the results of density functional theory calculations. Relativistic effects in the case of Ba are estimated by using a non-relativistic pseudopotential. The comparative HF versus the density functional theory (DFT) study of the electronic structures of Ca, Sr, and Ba has been performed.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1088/0953-8984/22/27/275504 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Targeting PCSK9, through an innovative cVLP-based vaccine, enhanced the therapeutic activity of a cVLP-HER2 vaccine in a preclinical model of HER2-positive mammary carcinoma.
J Transl Med
January 2025
Department of Medical and Surgical Sciences (DIMEC), University of Bologna, Bologna, Italy.
Background: HER2-targeted therapies have revolutionized the treatment of HER2-positive breast cancer patients, leading to significant improvements in tumor response rates and survival. However, resistance and incomplete response remain considerable challenges. Proprotein convertase subtilisin/kexin type 9 (PCSK9) inhibition is a novel therapeutic strategy for the management of dyslipidemia by enhancing the clearance of low-density lipoprotein cholesterol receptors, however recent evidence also shows links between PCSK9 and cancer cells.
View Article and Find Full Text PDFExploring serum miR-33b as a novel diagnostic marker for hypercholesterolemia and obesity: insights from a pilot case-control study.
BMC Endocr Disord
January 2025
Gastroenterology and Hepatology Research Center, Institute of Basic and Clinical Physiology Sciences, of Clinical Biochemistry, Kerman University of Medical Sciences, Jahad Boulevard Avicenna Avenue, Kerman, 7619813159, Iran.
Obesity and atherosclerosis are significant metabolic diseases characterized by disrupted lipid metabolism. MicroRNAs (miRNAs) are small, conserved, non-coding RNA sequences consisting of approximately 22 nucleotides, playing crucial roles in biological and pathological functions. Among these, miR-33a/b is particularly associated with metabolic diseases, notably obesity and atherosclerosis.
View Article and Find Full Text PDFBackground: To evaluate the associations between anatomical changes and visual outcomes after membrane peeling in eyes with different stages of idiopathic epiretinal membrane (iERM) using optical coherence tomography angiography (OCTA).
Methods: All iERM eyes were graded into four stages based on the presence of ectopic inner foveal layers (EIFL) and underwent 23-gauge vitrectomy combined with ERM and internal limiting membrane (ILM) peeling, while their fellow eyes were treated as the control group. OCTA was used to measure retinal thickness(RT), foveal avascular zone (FAZ)-related parameters and superficial and deep capillary plexus (SCP and DCP) layers using 6 × 6 mm scans before, 1 month and 3 months after surgery.
Differences and driving factors of leaf functional traits between old tree and mature tree of Pinus tabulaeformis in the Loess Plateau.
BMC Plant Biol
January 2025
Key Comprehensive Laboratory of Forestry, Northwest A&F University, Yangling, Shaanxi Province, 712100, P. R. China.
Background: Study the leaf functional traits is highly important for understanding the survival strategies and climate adaptability of old trees. In this study, the old (over 100 years old) and mature trees (about 50 years old) of Pinus tabulaeformis in the Loess Plateau were studied, and the variation of 18 leaf functional traits (6 economic, 4 anatomical, 2 photosynthetic and 6 physiological traits) was analyzed to understand the differences of survival strategies between old and mature trees. Combined with transcriptome and simple sequence repeats (SSR) techniques, the effects of soil property factors and genetic factors on leaf functional traits and the potential molecular mechanisms of traits differences were studied.
View Article and Find Full Text PDFImpact of gas composition, pressure, and temperature on interfacial Tension dynamics in CO₂-Enhanced oil recovery.
Sci Rep
January 2025
King Fahd University of Petroleum & Minerals, Dhahran, 31261, Saudi Arabia.
Climate change policies are driving the oil and gas industry to explore CO injection for carbon dioxide storage in reservoirs. In the United States, a substantial portion of oil production relies on CO-enhanced-oil-recovery (CO-EOR), demonstrating a growing interest in using CO to address various production challenges like condensate mitigation, pressure maintenance, and enhancing productivity in tight reservoirs. CO injection introduces gases like natural gas and N, either pre-existing or as impurities in the injected CO gas.
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!