Various methods (Hartree–Fock methods, semi-empirical methods, Density Functional Theory, Molecular Mechanics) used to optimize a molecule structure feature the same basic approach but differ in the mathematical approximations used. The geometry opti...
New geometrical architectures of chair- and V-shaped supramolecular liquid crystalline complexes were molded through 1:1 intermolecular hydrogen bonding interactions between 4-(4-(hexyloxy)phenylazo)methyl)phenyl nicotinate and 4-alkoxybenzoic acids....
Within chemistry education, methods for effectively teaching students the three-dimensional spatial arrangements of matter at the molecular level remains a topical issue. As a form of geometric problem solving, it requires learners to apply mental ro...
This theoretical study investigates the high molecular weight (Mw) production in copolymerization of ethylene and 1-octene using heteroatom-substituted constrained geometry catalysts (CGCs). The research explores the correlation between chain termina...
Accurate prediction of critical temperature, pressure, and volume is essential for thermodynamic modeling and process safety design, yet remains challenging for complex molecules under data-scarce conditions. Here, we develop a multimodal GNN-BERT fr...
The efficiency of intramolecular charge transfer (ICT)-based emission on π-aromatic-group-appended closo-ortho-carboranyl luminophores is known to be affected by structural fluctuations and molecular geometry, but investigation of this relationshi...
Three-dimensional graph neural networks predict molecular and atomistic properties from interatomic geometry. Existing geometric backbones are compared mainly by replacing one architecture with another, so any accuracy gain is attributed to the new d...
Students often have difficulty understanding abstract concepts in chemistry and a low spatial ability, especially in visualizing intermolecular interactions at the submicroscopic level. Therefore, this study aims to analyze the spatial ability of stu...
The geometry and vibrational behavior of selenocysteine [NiFeSe] hydrogenase isolated from Desulfovibrio vulgaris Hildenborough have been investigated using a hybrid quantum mechanical (QM)/ molecular mechanical (MM) approach. Structural models have...
In this paper, efficient pecG-n (n = 1, 2) basis sets for the 4th period p-elements, Ga, Ge, As, Se, and Br, specified for the optimization of molecular structures, are proposed. These basis sets were optimized via the property-energy consistent (PEC...
Nanoglasses (NGs) have received much attention due to their superior ductility and well-retained strength compared to their metallic glass counterparts. However, few studies have examined how notch geometry affects the mechanical behavior and deforma...
Nanoparticle superlattices—periodic assemblies of uniformly spaced nanocrystals—bridge the nanoscale precision of individual particles with emergent collective properties akin to those of bulk materials. Recent advances demonstrate that m...
This study conducts an in-depth analysis of clustering small molecules using spectral geometry and deep learning techniques. We applied a spectral geometric approach to convert molecular structures into triangulated meshes and used the Laplace–...
The geometries of the enol (E) and keto (K) forms of a crystalline salicylideneaniline molecular switch, (E)-2-methoxy-6-(pyridine-3-yliminomethyl)phenol (PYV3), have been determined using periodic density functional theory (DFT) calculations with a...
The target compound 3-amino-1-(2,5-d ichlorophenyl)-8-methoxy-1H-benzo[f]-chromene-2-carbonitrile (4) was synthesized via a reaction of 6-methoxynaphthalen-2-ol (1), 2,5-dichlorobenzaldehyde (2), and malononitrile (3) in ethanolic piperidine solution...
The double-cubane cluster (DCC) refers to an [Fe8S9] iron-sulfur complex that is otherwise only known to exist in nitrogenases. Containing a bridging µ2-S ligand, the DCC in the DCC-containing protein (DCCP) is covalently linked to the protein scaffo...
This work explores the effect of geometry and the presence of a site available for carbon dioxide coordination in molecular catalysis of CO2 reduction for cobalt complexes using electrochemical and spectroelectrochemical studies. The octahedral compl...
New four isomeric chair architectures of 1:1 H-bonded supramolecular complexes were prepared through intermolecular interactions between 4-(2-(pyridin-4-yl)diazenyl-(2-(or 3-)chlorophenyl) 4-alkoxybenzoates and 4-n-alkoxybenzoic acids. The H-bond for...
In this work, chitosan bead materials were modified by cross-linking with epichlorohydrin (EP) and glutaraldehyde (GA) for the removal of heavy metals in wastewater. Using these cross-linked chitosan materials, the dependence of adsorption of chromat...
Chirality is a pervasive and functionally critical feature of biological macromolecules, yet its distributed and emergent forms remain poorly quantified in complex systems such as membrane proteins. We present Chirobiophore, a novel paradigm for capt...
The field pea (Pisum sativum L.) is studied as an important grain legume used in both human and animal feed. DNA markers can contribute to the rapid breeding of novel pea cultivars. This study aimed to identify such molecular markers as the number of...
Electro-coalescence is an environmentally benign and energy-efficient demulsification method widely used in the petroleum sector. Improving its performance requires accelerating emulsion separation while maintaining operational safety. However, exist...
A new heterocyclic azo dye ligand (L) was synthesized by the combination of 4-amino antipyrine with 4-aminophenol. The new Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) complexes were synthesized in excellent yields. The metal...
The conformation and distribution of a flexible and semiflexible chain confined in an array of nanoposts arranged in parallel way in a square-lattice projection of their cross-section was investigated using coarse-grained molecular dynamics simulatio...
To minimize the fuel consumption of an automobile, one of the parameters that car manufacturers modify is car geometry. Through aerodynamics testing, it is determined whether the final car geometry will produce a lower coefficient of drag. If the coe...
Metal oxide nanoparticles (NPs) are regarded as good candidates for many technological applications, where their functional environment is often an aqueous solution. The correct description of metal oxide electronic structure is still a challenge for...
The novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), was identified as the pathogenic cause of coronavirus disease 2019 (COVID-19). The RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2 is a potential target for the tr...
Metal–organic cages (MOCs) are discrete supramolecular entities consisting of metal nodes and organic connectors or linkers; MOCs are noted for their high porosity and processability. Chemically, they can be post-synthetically modified (PSM) an...
A novel series of mononuclear five-coordinated pseudohalido-Cu(II) complexes displaying distorted square bipyramidal: [Cu(L1)(NCS)2] (1), [Cu(L2)(NCS)2] (2) and [Cu(L3)(NCS)]ClO4 (5) as well as distorted trigonal bipyramidal: [Cu(isp3tren)(N3)]ClO4 (...
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...
To identify new candidate anticancer compounds, we here report the synthesis of benzimidazole derivatives: diethyl 2,2′-(2-oxo-1H-benzo[d]imidazole-1,3(2H)-diyl) diacetate and its arylideneacetohydrazide derivatives, using ultrasonic irradiatio...
Can the critical coalescence concentration (CCC) of the flotation frothers be predictable? What is the relation between their molecular structure and their CCC values? A literature survey found specific correlations between the hydrophilic-lipophilic...
Object retrieval systems measure the degree of similarity of the shape of 3D models. They search for the elements of the 3D model databases that resemble the query model. In structural bioinformatics, the query model is a protein tertiary/quaternary...
Tri-t-butylgallium has been reacted with the macrocycle 1,12-diaza-3,4:9,10-dibenzo-5,8-dioxocyclopentadecane which could be a potential ligand for gallium(III). A reaction product was analyzed and single crystal X-ray diffraction experiments showed...
The density functional theory (DFT) based hybrid-method B3LYP has been used to study the interaction of the nitromethane molecule (CH3NO2) with the Au(111) surface. The perfect Au(111) surface has been represented by a rather large cluster model, Au2...
We report accurate Ab Initio studies of the static dipole polarizabilities of anthracene and phenanthrene. Geometries were optimized at the HF/6-311G(3d,2p) level of theory. Dipole polarizabilities were calculated at the HF/6-311++G(3d,2p) and BLYP/6...
We report accurate Ab Initio Hartree Fock (HF) and Density Functional Theory (DFT) studies of the static dipole polarizabilities and first hyperpolarizabilities of the [n] fulvene and the [n,m] fulvalene series of molecules (with n, m = 3,5,7). Calcu...
A28-electron reduced C2h-Mo-blue 34Ǻ outer ring diameter circular ring, [Mo142O429H10(H2O)49(CH3CO2)5(C2H5CO2)]30- (≡{Mo142(CH3CO2)5(C2H5CO2)}) comprising eight carboxylate-coordinated (with disorder) {Mo2} linkers and six defect pockets in two inner...
An experiment on the adsorption of uranium (VI) by chitosan was conducted to investigate the efficiency of chitosan as an adsorbent for U(VI). The adsorption potential of U(VI) by chitosan was investigated with ICP-MS by varying the experimental cond...
A universally applicable method for the prediction of the isobaric heat capacities of the liquid and solid phase of molecules at 298.15 K is presented, derived from their “true” volume. The molecules’ “true” volume in A3...
Two new 1:2 supramolecular H-bonded liquid crystalline complexes (SMHBCs) were prepared through double H-bond interactions between either isophthalic acid (A) or terephthalic acid (B) and a nicotinate Schiff base (I6). The formed complexes were therm...
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...
Membrane-bound guanylate cyclases (GCs), which synthesize the second messenger guanosine-3′, 5′-cyclic monophosphate, differ in their activation modes to reach the active state. Hormone peptides bind to the extracellular domain in hormone...
The discovery of chirality-induced spin selectivity (CISS), resulting from an interaction between the electron spin and handedness of chiral molecules, has sparked interest in surface-adsorbed chiral molecules due to potential applications in spintro...
The electrochemical interface (EI) is the determining factor in the yield and mechanism of sustainable energy storage and conversion systems due to its intrinsic functionality as a dynamic junction with the symmetry breaking of the molecular arrangem...
Early NMR studies of several heterohelicenes containing an annular nitrogen atom and a thiophene ring in their structure suggested the possibility of the lengthening of the carbon–carbon bonds in the interior of the helical turn of the molecule...
Protein–ligand binding affinity prediction underpins structure-based drug discovery, yet random partitions of public benchmarks overestimate generalisation due to protein-family and ligand leakage, and the marginal value of explicit pocket-geom...
Endpoint structure–activity relationships (SARs) for irreversible inhibitors can integrate reversible binding, covalent chemistry, conformational behavior, and cellular factors, making it difficult to assign a potency change to a single molecul...
Nonalcoholic fatty liver disease (NAFLD) is a chronic liver disorder characterized by an enhanced accumulation of lipids, which affects around 40% of the world’s population. The T. fuciformis fungus possesses immunomodulatory activity and other...
The computational design of explosives is becoming very popular since it represents a safe and environmentally friendly way of predicting the properties of these molecules. It is known that positive values of electrostatic potential in the central ar...
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