Institute for Theoretical Chemistry, Faculty of Chemistry, University of Vienna, Währinger Street 17, 1090 Vienna, Austria.
Published: December 2021
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Article Abstract
We present an approximation to the state-interaction approach for matrix product state (MPS) wave functions (MPSSI) in a nonorthogonal molecular orbital basis, first presented by Knecht et al. [ , 5881], that allows for a significant reduction of the computational cost without significantly compromising its accuracy. The approximation is well-suited if the molecular orbital basis is close to orthogonality, and its reliability may be estimated a priori with a single numerical parameter. For an example of a platinum azide complex, our approximation offers up to 63-fold reduction in computational time compared to the original method for wave function overlaps and spin-orbit couplings, while still maintaining numerical accuracy.
peels are rich in bioactive phenolic compounds with various health effects including antioxidant, antiobesity, antiinflammatory, antihypertensive, antihypercholesterolemic, antimicrobial, antidiabetic, and anticarcinogenic activities. Both extractable and nonextractable phenolics are present in significant amounts in peel with diverse bioactivities. While extractable phenolics can be recovered from the fruit peels by conventional extraction methods, nonextractable phenolics remaining in the residues must be released from the cell matrix first by hydrolysis with acid, alkali, or enzymes.
State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, Beijing 100085, China;3. University of Chinese Academy of Sciences, Beijing 100049, China.
Post-transcriptional ribonucleic acid (RNA) modifications play crucial roles in regulating gene expression, with both eukaryotic and prokaryotic RNA exhibiting more than 170 distinct and ubiquitous modifications. RNA turnover generates numerous free nucleosides, including unmodified nucleosides and a variety of modified ones. Unlike unmodified nucleosides, modified nucleosides are not further degraded or used in the salvage-synthesis pathway owing to a lack of specific enzymes, which leads to the cytosolic accumulation or cellular efflux of modified nucleosides.
The dried matrix spot (DMS) method, initially developed for neonatal blood screening, has gained prevalence in various research fields for its efficiency in handling small sample volumes and its adaptability to diverse analytical techniques. This study presents the results of the first systematic investigation of direct multi-element analysis in DMS of human blood and plasma samples with Particle Induced X-ray Emission (PIXE). Internal standard addition was used to address the issue of DMS heterogeneity and to eliminate the need for determining the sample volume equivalent, allowing a single-spot (single-punch) measurement.
Design of hierarchical hollow nanoheterostructure materials through interfacial and defect engineering is an innovative approach for achieving optimal charge separation dynamics and photon harvesting efficiency. Herein, we have described a facile technique to fabricate hollow MOF-derived C, N-doped-CoO (C, N-CoO) dodecahedral particles enwrapped with MgInS nanosheets for enhanced N reduction performance. ZIF-67 was initially used as a sacrificial template to prepare hollow C, N-CoO using a carbonization route followed by low-temperature calcination treatment.
Department of Occupational Medical and Environmental Health, Key Laboratory of Modern Toxicology of Ministry of Education, Center for Global Health, School of Public Health, Nanjing Medical University, Nanjing, 211166, China.
Silicosis is a fatal occupational pulmonary disease that is characterized by irreversible replacement of lung parenchyma by aberrant Exracellular matrix (ECM). Metabolic reprogramming is a crucial mechanism for fibrosis. However, how the metabolic rewiring shifts the ECM homeostasis toward overaccumulation remains unclear.
