Zero-Jettiness Soft Function to Third Order in Perturbative QCD.

We present the high-precision result for the zero-jettiness soft function at next-to-next-to-next-to-leading order (N3LO) in perturbative QCD. At this perturbative order, the soft function is the last missing ingredient required for the computation of a hadronic color singlet production or a color singlet decay into two jets using the zero-jettiness variable as the slicing parameter. Furthermore, the knowledge of the N3LO soft function enables the resummed description of the thrust distribution in the process e^{+}e^{-}→hadrons through next-to-next-to-next-to-leading logarithmic order, which is important for the extraction of the strong coupling constant using this shape variable.

The XPS of pyridine: A combined theoretical and experimental analysis.

A detailed analysis of the N(1s) and C(1s) X-Ray Photoelectron Spectroscopy (XPS) is made, where the measured XPS is compared with theoretical Sudden Approximation (SA) intensities and theoretical XPS Binding Energies (BEs). There is remarkably good agreement between the theoretical predictions and the measured XPS; in particular, the different full width at half maximum values for the C(1s) and N(1s) BEs are explained in terms of unresolved C(1s) BEs for the different C atoms in pyridine. This work demonstrates that the combination of theory and XPS measurements can extract analysis of the XPS relevant to the molecular electronic structure.

Substrate Stabilized Charge Transfer Scheme In Coverage Controlled 2D Metal Organic Frameworks.

Recently, 2D metal-organic frameworks (2D MOFs), characterized by complex charge transfer mechanisms, have emerged as a promising class of networks in the development of advanced materials with tailored electronic and magnetic properties. Following the successful synthesis of a 2D MOF formed by nickel (Ni) linkers and 7,7,8,8-tetracyanoquinodimethane (TCNQ) ligands, this work investigates how the Ni-to-ligand ratio influences the electronic charge redistribution in an Ag(100)-supported 2D MOF. The interplay between linker-ligand and substrate-MOF charge transfer processes leads to a stable equilibrium, resulting in a robust electronic structure that remains independent of stoichiometric ratios.

Experimental and computational investigations of RNA duplexes containing N7-regioisomers of adenosine and LNA-adenosine.

Although glycosidic bonds in purines typically involve the N9 position, the chemical synthesis of adenosine produces N7-ribofuranosyladenine (7A) as a kinetically favorable ribosylation product. Similarly, in the synthesis of LNA-adenosine (AL), a minor product, N7-LNA-adenosine (7AL), is observed. While extensive research has focused on investigating the properties of N9-regioisomers of adenosine, 7A has been largely overlooked and considered as a side-product.

Identifying Band Structure Changes of FePS across the Antiferromagnetic Phase Transition.

Magnetic 2D materials enable interesting tuning options of magnetism. As an example, the van der Waals material FePS, a zig-zag-type intralayer antiferromagnet, exhibits very strong magnetoelastic coupling due to the different bond lengths along different ferromagnetic and antiferromagnetic coupling directions enabling elastic tuning of magnetic properties. The likely cause of the length change is the intricate competition between direct exchange of the Fe atoms and superexchange via the S and P atoms.

The oligonucleotides containing N7-regioisomer of guanosine: influence on thermodynamic properties and structure of RNA duplexes.

During the chemical synthesis of the purine riboside, N7-regioisomer is kinetically formed, whereas N9-regioisomer is a thermodynamically formed product. We have studied the effect of substituting N9-regioisomer of guanosine with its N7-regioisomer (N7-guanosine, 7G) at a central position of several RNA duplexes. We found that this single substitution by 7G severely diminished their thermodynamic stabilities when 7G paired with C and U, but remarkably, led to a significant amount of stabilization in most of the duplexes when forming mismatches with G and A.

Band Structure Engineering in 2D Metal-Organic Frameworks.

The design of 2D metal-organic frameworks (2D MOFs) takes advantage of the combination of the diverse electronic properties of simple organic ligands with different transition metal (TM) centers. The strong directional nature of the coordinative bonds is the basis for the structural stability and the periodic arrangement of the TM cores in these architectures. Here, direct and clear evidence that 2D MOFs exhibit intriguing energy-dispersive electronic bands with a hybrid character and distinct magnetic properties in the metal cores, resulting from the interactions between the TM electronic levels and the organic ligand π-molecular orbitals, is reported.

Emergence of Band Structure in a Two-Dimensional Metal-Organic Framework upon Hierarchical Self-Assembly.

Two-dimensional metal-organic frameworks (2D-MOFs) represent a category of atomically thin materials that combine the structural tunability of molecular systems with the crystalline structure characteristic of solids. The strong bonding between the organic linkers and transition metal centers is expected to result in delocalized electronic states. However, it remains largely unknown how the band structure in 2D-MOFs emerges through the coupling of electronic states in the building blocks.

Bias-Free Access to Orbital Angular Momentum in Two-Dimensional Quantum Materials.

The demonstration of a topological band inversion constitutes the most elementary proof of a quantum spin Hall insulator (QSHI). On a fundamental level, such an inverted band gap is intrinsically related to the bulk Berry curvature, a gauge-invariant fingerprint of the wave function's quantum geometric properties in Hilbert space. Intimately tied to orbital angular momentum (OAM), the Berry curvature can be, in principle, extracted from circular dichroism in angle-resolved photoemission spectroscopy (CD-ARPES), were it not for interfering final state photoelectron emission channels that obscure the initial state OAM signature.

Electronic Band Structure Changes across the Antiferromagnetic Phase Transition of Exfoliated MnPS Flakes Probed by μ-ARPES.

Exfoliated magnetic 2D materials enable versatile tuning of magnetization, e.g., by gating or providing proximity-induced exchange interaction.

Stripe-Like hBN Monolayer Template for Self-Assembly and Alignment of Pentacene Molecules.

Metallic surfaces with unidirectional anisotropy are often used to guide the self-assembly of organic molecules along a particular direction. Such supports thus offer an avenue for the fabrication of hybrid organic-metal interfaces with tailored morphology and precise elemental composition. Nonetheless, such control often comes at the expense of detrimental interfacial interactions that might quench the pristine properties of molecules.

Soft X-ray Fermi surface tomography of palladium and rhodium via momentum microscopy.

Fermi surfaces of transition metals, which describe all thermodynamical and transport quantities of solids, often fail to be modeled by one-electron mean-field theory due to strong correlations among the valence electrons. In addition, relativistic spin-orbit coupling pronounced in heavier elements lifts the degeneracy of the energy bands and further modifies the Fermi surface. Palladium and rhodium, two 4d metals attributed to show significant spin-orbit coupling and electron correlations, are ideal for a systematic and fundamental study of the two fundamental physical phenomena and their interplay in the electronic structure.

Structural, Thermodynamic and Enzymatic Characterization of ,-Diacetylchitobiose Deacetylase from .

Chitin is a major source of energy and macroelements for many organisms. An important step in its degradation is the deacetylation of chitin or its fragments. Deacetylase from the extremophile has been analyzed by X-ray crystallography, small-angle X-ray scattering, differential scanning calorimetry, isothermal titration calorimetry and NMR to determine its structure, thermodynamics and enzymatic properties.

Conservation of Nickel Ion Single-Active Site Character in a Bottom-Up Constructed π-Conjugated Molecular Network.

On-surface chemistry holds the potential for ultimate miniaturization of functional devices. Porphyrins are promising building-blocks in exploring advanced nanoarchitecture concepts. More stable molecular materials of practical interest with improved charge transfer properties can be achieved by covalently interconnecting molecular units.

Impact of a Single Nucleotide Change or Non-Nucleoside Modifications in G-Rich Region on the Quadruplex-Duplex Hybrid Formation.

In this paper, a method to discriminate between two target RNA sequences that differ by one nucleotide only is presented. The method relies on the formation of alternative structures, i.e.

RNA and DNA G-quadruplexes bind to human dicer and inhibit its activity.

Guanine (G)-rich single-stranded nucleic acids can adopt G-quadruplex structures. Accumulating evidence indicates that G-quadruplexes serve important regulatory roles in fundamental biological processes such as DNA replication, transcription, and translation, while aberrant G-quadruplex formation is linked to genome instability and cancer. Understanding the biological functions played by G-quadruplexes requires detailed knowledge of their protein interactome.

Formation of an RNA Quadruplex-Duplex Hybrid in Living Cells between mRNA of the Epidermal Growth Factor Receptor (EGFR) and a G-Rich Antisense Oligoribonucleotide.

Antisense DNA oligonucleotides, short interfering RNAs (siRNAs), and CRISPR/Cas9 genetic tools are the most useful therapeutic nucleic acids regulating gene expression based on the antisense specificity towards messenger RNA. Here, we present an effective novel strategy for inhibiting translation based on the antisense-controlled formation of an RNA quadruplex-duplex hybrid (QDH) between a G-rich RNA antisense oligoribonucleotide (Q-ASO) and specific mRNA, comprising two distant G-tracts. We selected epidermal growth factor receptor (EGFR) as a well-established target protein in anticancer therapy.

Synthesis and Characterization of Low-Cost Cresol-Based Benzoxazine Resins as Potential Binders in Abrasive Composites.

A series of cresol-based benzoxazines were synthesized for potential application as a polymer matrix in abrasive composites. The chemical structures of the obtained benzoxazine resins were investigated in detail using Fourier transform infrared spectroscopy (FTIR) and hydrogen-1 as well as carbon-13 nuclear magnetic resonance spectroscopy (H NMR, C NMR) with an additional analysis using two-dimensional NMR techniques (2D NMR H-H COSY, H-C gHSQC and gHMBC). Structural analysis confirmed the presence of vibrations of -O-C-N- at ~950 cm wavenumber, characteristic for an oxazine ring.

Biodegradation of ritalinic acid by Nocardioides sp. - Novel imidazole-based alkaloid metabolite as a potential marker in sewage epidemiology.

The consumption of methylphenidate, a nootropic drug used to improve mental performance, is becoming increasingly serious. Methylphenidate is metabolized in human liver to ritalinic acid, which has been commonly detected in sewage and surface waters. Additionally, ritalinic acid serves as a biomarker in sewage epidemiology studies.

Nucleoside dimers analogs containing floxuridine and thymidine with unnatural linker groups: synthesis and cancer line studies. Part III.

Two series of novel fluorinated nucleosides dimers with an unnatural 1,2,3-triazole linkage were synthesized. The obtained molecules were prepared using "click" chemistry approach based on copper(I) catalyzed Huisgen azide-alkyne cycloaddition. It was performed between 3'- and 5'-azido-nucleosides as the azide components, and the 3'-- and 5'--propargyl-nucleosides as the alkyne components.

Nucleoside dimers analogues with a 1,2,3-triazole linkage: conjugation of floxuridine and thymidine provides novel tools for cancer treatment. Part II.

The fluorinated nucleoside dimers with a 1,2,3-triazole linkage are novel compounds within the field of bioorganic chemistry. We report on the synthesis and properties of two groups of nucleoside dimers analogs possessing a different arrangement of the 1,4-disubstituted 1,2,3-triazole linkage. Based on analysis of the , J, and J we estimated conformational preferences of sugar part and orientation around glycosidic bond.

3'-O- and 5'-O-Propargyl Derivatives of 5-Fluoro-2'-Deoxyuridine: Synthesis, Cytotoxic Evaluation and Conformational Analysis.

A series of new 3'-O- and 5'-O-propargyl derivatives of 5-fluoro-2'-deoxyuridine (1-4) was synthesized by means of propargyl reaction of properly blocked nucleosides (2,4), followed by the deprotection reaction with ammonium fluoride. The synthesized propargylated 5-fluoro-2'-deoxyuridine analogues (1-4) were evaluated for their cytotoxic activity in three human cancer cell lines: cervical (HeLa), oral (KB) and breast (MCF-7), using the sulforhodamine B (SRB) assay. The highest activity and the best SI coefficient in all of the investigated cancer cells were displayed by 3'-O-propargyl-5-fluoro-2'-deoxyuridine (1), and its activity was higher than that of the parent nucleoside.

Fusion of the H NMR data of serum, urine and exhaled breath condensate in order to discriminate chronic obstructive pulmonary disease and obstructive sleep apnea syndrome.

Chronic obstructive pulmonary disease, COPD, affects the condition of the entire human organism and causes multiple comorbidities. Pathological lung changes lead to quantitative changes in the composition of the metabolites in different body fluids. The obstructive sleep apnea syndrome, OSAS, occurs in conjunction with chronic obstructive pulmonary disease in about 10-20 % of individuals who have COPD.