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Density functional theory was used to investigate the reactivity of partially chlorinated and stepped silicon surfaces with molecules having N, O, and S head groups in relation to the development of selectively functiona...

In this paper we discuss several aspects of methane reactive sticking on Pt(111) in the light of supersonic molecular beam experiments (including state-resolved measurements) and quasi-classical trajectory calculations b...

In this work, the adsorption of arsenic (V) onto crystalline substituted goethites was studied for samples with different Sn- contents. The highest Sn-content of the prepared samples was 5.5 (expressed as 100?[Sn]/[Sn]+[...

The exploration of TiO2 surface reactivity from first-principles calculations has been almost always limited to the gas phase, even though most of the chemically relevant applications of this interface involve the solid-...

In the past few decades, different efforts have been made toward chromium (VI) removal from wastewater. In this study, a Ti3C2Tx/PANI composite was synthesized via in situ polymerization from (PANI) and Mxene (Ti3C2Tx). ...

Elastic properties of epoxy-based nanocomposites (ENCs) filled with bare and TiO2-deposied multi-layered graphene nanoplatelets (MLG) have been tested by using a phase-frequency continuous-wave ultrasound probing (USP). ...

Although significant progress has been made in using biochar for the removal of antibiotics such as tetracycline hydrochloride, challenges remain in improving its dispersion, surface reactivity, and adsorption efficiency...

Globulin-P, the polymerized 11S amaranth globulin, is composed of 280 kDa unitary molecules (UM, 23%) and aggregates larger than 500 kDa (A, 70%). Antibodies against these proteins were prepared to study their surface ch...

With the increasingly stringent environmental regulations on road traffic, the emission standards for particulate matter from internal combustion engines have risen significantly. Consequently, the implementation of part...

Background: The vast majority of methods available to characterize genome-wide chromatin structure exploit differences in DNA accessibility to nucleases or chemical crosslinking. We developed a novel method to gauge geno...

Near-surface molecular-beam mass spectrometry (ns-MBMS) is a highly sensitive and non-destructive method for temporal monitoring of catalytic conversions on solid surfaces, yet not widely applied in heterogeneous catalys...

Reactions of methyl 2,5-dichlorobenzoate or methyl 3,6-dichloro-2- methoxybenzoate with sulfur-centered nucleophiles gave mono- and disubstitution products, respectively through SRN1 mechanism in liquid ammonia. Products...

Strong coupling between the molecular vibrations and electromagnetic fields of light confined to an infrared cavity leads to the formation of vibro-polaritons – quasi-particles thought to provide the means to control t...

In the present work, the heteropolymolybdate (NH4)6MnMo9O32 containing Mn(II) as heteroatom was synthesized. The microcrystalline precipitate was characterized by XRD, FTIR, Raman spectroscopy, and SEM-EDS. Although the ...

We used a density functional that incorporates van der Waals interactions to study hydrogen adsorption onto Pt atoms attached to carbon-vacancies on graphene layers, considering molecular and dissociated hydrogen-platinu...

Since the 2022 global mpox outbreak, the lack of specific antibodies for mpox virus (MPXV) detection has hindered precise immunoassays due to cross-reactivity among Orthopoxviruses (OPXVs). This study developed and chara...

Abstract Polyoxometalates (POMs) have attracted increasing attention as photoactive inorganic materials for dye-related photochemical processes. In this work, a Zn-modified BiW11 polyoxometalate (Zn-BiW11) was synthesize...

Oxygen adsorption was studied on a Au/Pd(100) single crystal as a model for single-atom-alloy catalysts since the surface contains isolated palladium atoms surrounded by gold at high gold coverages, and density functiona...

Background ICA512 (or IA-2/PTPRN) is a transmembrane protein-tyrosine phosphatase located in secretory granules of neuroendocrine cells. Previous studies implied its involvement in generation, cargo storage, traffic, exo...

To elucidate the influence of bi-substitution on the structural and hyperfine properties of goetites, two series of (Al,Co)- and (Mn,Co)-substituted goethites were synthesized in alkaline media by aging several ferrihydr...

The potassium 2-isonicotinoyltrifluorborate salt has been characterized by using FT-IR, FT-Raman and UV?Visible spectroscopies while its structural properties were studied by using B3LYP/6-31G* and B3LYP/6-311++G** calcu...

The hemagglutinin-neuraminidase (HN) glycoprotein of Newcastle disease virus (NDV) constitutes, together with the fusion glycoprotein, the main surface antigen of this avian pathogen, which causes a highly contagious dis...

The physicochemical characteristics of hematite nanoparticles related to their size, surface area and reactivity make them useful for many applications, as well as suitable models to study aggregation kinetics. For sever...

Raw hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) was pulverized to nano RDX by mechanical milling, and their micron morphology and surface elements were probed by transmission electron microscope and X-ray photoelectron...