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Evaluations of molecular modeling and machine learning for predictive capabilities in binding of lanthanum and actinium with carboxylic acids
Optimization of separations for selective binding of rare earth elements and actinides is critical to guarantee a supply of materials essential to...
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Quantum-chemical calculations on graphitic carbon nitride (g-C3N4) single-layer nanostructures: polymeric slab vs. quantum dot
Graphitic carbon nitride (g-C 3 N 4 ) has been the focus of enormous attention in recent years for its fantastic in-plane and surface properties. Several...
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Molecular Modeling of Biofuel Cells of BN Nanotube-FAD Structure
AbstractBoron nitride nanotube (BNNT) joint to Flavin adenine dinucleotide (FAD) makes a nano-biofuel cell due to the direct electron transfer...
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Nonempirical Modeling of Interactions of Fe2O2 and Fe2O4 Clusters with H2 and O2 Molecules
AbstractQuantum-chemical calculations of the geometric and electronic structures of compounds formed by the interaction of Fe 2 O 2 and Fe 2 O 4 clusters...
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Characterization of Inclusion Interaction between Acylsulfonamide and β-Cyclodextrin: Experimentally and Molecular Modeling Studies
AbstractThe inclusion complex of acylsulfonamide (ASL) with β-cyclodextrin (β-CD) was explored experimentally and by molecular modeling studies. The...
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Tools, Applications, and Case Studies (q-RA and q-RASAR)
Java-based tools for quantitative read-across (Quantitative Read-Across v 4.2.1) and q-RASAR (RASAR v 3.0.2) have been developed and made available...
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Nitro- and tetrazolopyrazines: modeling of the crystal structure and assessment of properties
The crystal structures of a series of nitro- and tetrazolopyrazines were modeled quantum chemically and by the atom-atom potential method and their...
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Quantum Chemical Analysis of the Processes of Synthesis of Vanadium Oxide Structures on the Silica Surface
AbstractBased on a combination of quantum chemical simulation and experimental studies, the formation of vanadium oxide structures on the silica...
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INVESTIGATION OF THE BEHAVIOR OF α-CASEIN UPON BINDING TO FLUVASTATIN AND PITAVASTATIN: A SPECTROSCOPIC STUDY AND MOLECULAR MODELING
AbstractThe interaction between α casein (α-CN) and two drugs, fluvastatin (FLU) and pitavastatin (PIT) was investigated using fluorescence, UV...
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SMILES and Quasi-SMILES in QSAR Modeling for Prediction of Physicochemical and Biochemical Properties
QSAR modeling of diverse physicochemical and biochemical properties of organic chemicals and nanomaterialsNanomaterials utilizing the simplified...
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Microreactor modeling for green photocatalytic degradation of water contaminants
Water contaminants, from industrial and domestic sources, are of increasing concerns, globally. Degradation techniques that are green and cheap would...
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Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol
In recent years, photoactive proteins such as rhodopsins have become a common target for cutting-edge research in the field of optogenetics....
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Effect of solvation and protonation on the luminescence of boron difluoride curcuminoids
The interaction of a number of boron difluoride curcuminoids containing a dimethylamino group with hydrochloric acid in organic solvent—water systems...
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Modeling and Control of SiNx Film Growth using the Kinetic Monte Carlo Method: Impact of Gas Flow Rate on Surface Roughness and Film Thickness
A systematic methodology is developed for modeling and controlling the surface roughness in LPCVD SiN x film deposition. The deposition process is...
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Quantum Chemical Modeling the Structure of Complexes of Copolymer of N-Vinylpyrrolidone and Triethylene Glycol Dimethacrylate with Metformin
AbstractThe structure of metformin (dimethylbiguanide) complexes with the copolymer of N -vinylpyrrolidone and triethylene glycol dimethacrylate in...
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DFT Modeling of Chemical Interactions of the Ethylene Molecule with Nitrogen Oxides
AbstractThe quantum chemistry calculations of the systems “ethylene – nitrogen oxides (NO x )” were conducted using electron density functional method...
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Quantum Chemical Study of the Mechanism of (
E ,Z )-1,3-Diphenyl-2-Aza-1,3-Diene Stereoselective Formation fromN -Benzyl-1-Phenylethane-1-Imine and Acetylene in the KOt -Bu/DMSO Superbasic EnvironmentAbstractMechanism of ( E , Z )-1,3-diaryl-2-azadienes stereoselective formation from N -benzylketimines and acetylene in the superbasic KO t -Bu/DMSO...
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Mechanism of CO oxidation by oxygen in the presence of palladium(ii) bromide complexes: a quantum chemical modeling
Mechanisms of CO oxidation by oxygen in the PdBr 2 -LiBr-MeCN-H 2 O system in the absence and in the presence of iron( ii ) phthalocyaninate (PcFe) as...
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Immobilization of UiO-67 with photochromic spiropyrans: a quantum chemical study
Post-synthetic modification of MOFs allows tuning the properties according to desired applications. The incorporation of photoactive molecules...
