34 Results Found

The phosphorus bond in chemical systems, which is an inter- or intramolecular noncovalent interaction, occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a covalently or coordinately bonded p...

In chemical systems, the arsenic-centered pnictogen bond, or simply the arsenic bond, occurs when there is evidence of a net attractive interaction between the electrophilic region associated with a covalently or coordinately bound arsenic atom in a...

A stibium bond, i.e., a non-covalent interaction formed by covalently or coordinately bound antimony, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region associated with an antimony atom...

Twenty-five molecule–anion complex systems [I₄Tt···X⁻] (Tt = C, Si, Ge, Sn and Pb; X = F, Cl, Br, I and At) were examined using density functional theory (ωB97X-D) and ab initio (MP2 and CCSD) methods to demonst...

The pnictogen bond, a somewhat overlooked supramolecular chemical synthon known since the middle of the last century, is one of the promising types of non-covalent interactions yet to be fully understood by recognizing and exploiting its properties f...

In addition to the underlying basic concepts and early recognition of halogen bonding, this paper reviews the conflicting views that consistently appear in the area of noncovalent interactions and the ability of covalently bonded halogen atoms in mol...

The nitrogen bond in chemical systems occurs when there is evidence of a net attractive interaction between the electrophilic region associated with a covalently or coordinately bound nitrogen atom in a molecular entity and a nucleophile in another,...

Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular electrostatic potential (MESP) was taken up by the authors’ groups. Through these studies, MESP t...

In the present study, we assessed the extraction of low molecular weight soluble polysaccharides (MESP) from soybean by-products using microwave-assisted enzymatic technology and proposed the chemical structure of MESP using Fourier transform-infrare...

In the context of the energy transition, energy system planning is becoming increasingly relevant for decentralized systems. Motivated by the strong increase of publications on municipal energy system planning (MESP), these studies are subjected to a...

While the production costs and logistical benefits of biomass pelleting have been widely discussed in the literature, the downstream economic and environmental benefits of processing pelleted biomass have been largely neglected. To investigate those...

In this study, the economic feasibility of producing ethanol from gasification followed by syngas fermentation via commercially available technologies was theoretically evaluated using a set of selected livestock and agricultural and forest residuals...

A new process for conversion of sugarcane bagasse to ethanol was analyzed for production costs and energy consumption using experimental results. The process includes a sequential three-stage deacetylation, hot water, and disk-refining pretreatment a...

Food waste (FW) is one of the most critical problems in the world. Most FW will be sent to landfills, generally accompanying some significant disadvantages to the surrounding environment. Fermentation is considered as another disposal method to deal...

This study investigated the crystallographic and electronic properties of 1,5-benzodiazepine compounds, namely: cis-(3S,4S)-3-hydroxy-7,8-dimethyl-4-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one 3b, trans-(3R,4R)-1-ethyl-3-hydroxy-7,8-dimethyl-4-...

This work presents a strategy for optimizing the production process of ethanol via integrated gasification and syngas fermentation, a conversion platform of growing interest for its contribution to carbon recycling. The objective functions (minimum e...

In this work, we described the synthesis of 4-(methoxycarbonyl)phenyl 5-bromofuran-2-carboxylate by reacting 5-bromofuroic acid with methylparaben in the incorporation of DCC/DMAP (Steglich esterification) as coupling agents. Later on, we subsequentl...

The supramolecular structure of the crystal products–N-[2-chloro-2-(silatranyl)ethyl]-4-nitro-benzenesulfonamide 4d and N-chloro-N-[2-chloro-1-(silatran-1-yl-methyl)ethyl]benzene-sulfonamide 5a was established by X-ray diffraction analysis data...

Background and Objectives: The aim of this in vitro study was to evaluate the combined effect of a 2% chlorhexidine aqueous solution and a universal adhesive system applied in self-etch and etch-and-rinse strategies on the composite resin–denti...

The adsorption of the drug gemcitabine on nucleobases was investigated using a dispersion-corrected density functional theory (DFT) study. The planar structure of complexes is more stable than those with stacked and buckle-angled configurations. The...

Multipotent adult mesenchymal stromal cells (MSCs) could represent an elegant source for the generation of patient-specific cardiomyocytes needed for regenerative medicine, cardiovascular research, and pharmacological studies. However, the differenti...

Background/Objectives: Composite resins are widely used in restorative dentistry due to their aesthetic properties and ease of handling. Preheating prior to light polymerization has been proposed to improve flowability, degree of conversion, and mech...

Spondylocostal dysostosis (SCDO) is a group of rare genetic disorders characterized by segmental vertebral defects and rib deformities due to congenital misalignment, fusion, or reduction in the number of ribs. The causes of the disease have been fou...

This study investigates the crystal structure, physicochemical properties, and pharmacokinetic profile of Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate (EAMT) as a potential therapeutic agent. The crystal structure was...

The development of sustainable biofuels can help to reduce the reliance on fossil fuels and mitigate the impact of climate change. This study analyzes bioethanol production from agro-forestry residual biomass, namely eucalyptus residues and corn stov...

Background/Objectives: Spondylocostal dysostosis (SCDO) is a rare disorder characterized by congenital malformations of the spine and ribs. SCDO affects 1 in 40,000 human births, with rare cases also reported in dogs. Mutations in DLL3, encoding a cr...

A new class of spirocyclic imines (SCIs) has been theoretically investigated by applying a variety of quantum chemical methods and basis sets. The uniqueness of these compounds is depicted by various peculiarities, e.g., the incidence of planar six-m...

In the present work, we describe the synthesis of new tetrahydroisoquinoline derivatives and the crystal structures of two of them. Density functional theory (DFT) investigations at the B3LYP/6-31+G(d,p) level provided their structural reactivity and...

In this work, three computational methods (Hatree-Fock (HF), Møller–Plesset 2 (MP2), and Density Functional Theory (DFT)) using a variety of basis sets are used to determine the atomic and molecular properties of dihydrothiouracil-based...

The CH₃Cl molecule has been used in several studies as an example purportedly to demonstrate that while Cl is weakly negative, a positive potential can be induced on its axial surface by the electric field of a reasonably strong Lewis base (such as O...

Background and Objectives: The aim of this in vitro study was to evaluate the effect of simulated gastric acid associated with toothbrushing on the surface condition of three resin-modified glass-ionomer cements (RMGIC). Materials and Methods: One hu...

A comprehensive techno-economic assessment was undertaken to determine the viability of bioethanol production from sugarcane bagasse in Thailand through organosolv fractionation, incorporating three distinct catalytic systems: sulfuric acid, formic a...

Background/Objectives: This double-blinded study aimed to evaluate the clinical performance of a giomer restorative material in comparison to a nanotechnology-based restorative system for the restoration of non-carious cervical lesions over a period...

To discover anti-acetylcholinesterase agents for the treatment of Alzheimer’s disease (AD), a series of novel Schiff base-coumarin hybrids was rationally designed, synthesized successfully, and structurally characterized using Fourier transform...