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The use of electric field gradient calculations in charge density refinements. II. Charge density refinement of the low-quartz structure of aluminum phosphate
Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel’s salt)
Transport of Fluid Mixtures Through Organic and Inorganic Nanochannels: The Main Influence of Organic and Inorganic Poral Throats on the Molecular Distributions and Hydrodynamics of Different Confined Fluid Mixtures
Estimation of the interaction energy between small molecules and a silica model as an approach for predicting the interaction order between elastomers and silica
Exploring Potential COX‐2 Inhibitors of Ibuprofen Derivatives: Integrating DFT, Molecular Docking, Molecular Dynamics Simulations, ADMET with FEL and MMPBSA Analyses
The Surface Tension and Density of Molten Sc$$_{2}$$O$$_{3}$$, La$$_{2}$$O$$_{3}$$, Y$$_{2}$$O$$_{3}$$, Al$$_{2}$$O$$_{3}$$, and MgO Measured via a Pendant Droplet Method
Towards rapid computational screening of metal-organic frameworks for carbon dioxide capture: Calculation of framework charges via charge equilibration
INTERFACE force field for alumina with validated bulk phases and a pH-resolved surface model database for aqueous, electrolyte, and molecular interfaces
On the impact of intermolecular interactions between the quaternary ammonium ions on interlayer spacing of quat-intercalated montmorillonite: A molecular mechanics and ab-initio study
Molecular simulation insights into methane-water adsorption and transport mechanisms in deep shale multiscale Nanoslits under high-temperature and high-pressure conditions
Multiple lithium sites in kaolinite revealed by high-resolution 7Li nuclear magnetic resonance spectroscopy and density functional theory (DFT) calculations
Computational study for the identification of phytochemical from Acacia hydaspica as potent inhibitor for addressing KRAS-related non-small cell lung cancer: Perspectives on ligand-based drug discovery
Binding mechanism and binding free energy of amino acids and citrate to hydroxyapatite surfaces as a function of crystallographic facet, pH, and electrolytes
Si/Al ratio dependence of heavy metal sequestration behavior in alkali-activated aluminosilicate [C-(N-)A-S-H] gel: Multiscale modeling and structure–property relationship
In vitro antimicrobial, anticancer evaluation, and in silico studies of mannopyranoside analogs against bacterial and fungal proteins: Acylation leads to improved antimicrobial activity
Cationic dyes adsorption by Na-Montmorillonite Nano Clay: Experimental study combined with a theoretical investigation using DFT-based descriptors and molecular dynamics simulations
Highly efficient and fast batch adsorption of orange G dye from polluted water using superb organo-montmorillonite: Experimental study and molecular dynamics investigation
Synthesis, antimicrobial evaluation, and integrated DFT, molecular docking, and dynamics simulation studies of the novel pentanoylated methyl α-D-mannopyranoside derivatives
Accurate Force Field Parameters and pH Resolved Surface Models for Hydroxyapatite to Understand Structure, Mechanics, Hydration, and Biological Interfaces
Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms
Boron Nitride Nanotubes: Force Field Parameterization, Epoxy Interactions, and Comparison with Carbon Nanotubes for High-Performance Composite Materials
Working Mechanisms and Design Principles of Comb-like Polycarboxylate Ether Superplasticizers in Cement Hydration: Quantitative Insights for a Series of Well-Defined Copolymers
Cleavage Energy of Alkylammonium-Modified Montmorillonite and Relation to Exfoliation in Nanocomposites: Influence of Cation Density, Head Group Structure, and Chain Length
Hydration Properties and Interlayer Organization of Water and Ions in Synthetic Na-Smectite with Tetrahedral Layer Charge. Part 2. Toward a Precise Coupling between Molecular Simulations and Diffraction Data
Revealing the structure–property relationship of covalent organic frameworks for CO 2 capture from postcombustion gas: a multi-scale computational study
Computational prediction of promising pyrazine and bipyridine analogues of a fluorinated MOF platform, MFN-Ni-L (M = SI/AL; N = SIX/FIVE; L = pyr/bipyr), for CO 2 capture under pre-humidified conditions
Synthesis, characterization, DFT studies, target prediction, molecular docking, and ADMET properties of the Schiff base 2-[2-[(2-Hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol and its Ni(II) and Co(II) complexes
A computational investigation of galactopyranoside esters as antimicrobial agents through antiviral, molecular docking, molecular dynamics, pharmacokinetics, and bioactivity prediction
Study of the molecular array behaviours and interfacial activities of green surfactant alkyl polyglycoside and the mixed systems with other surfactants on oil–water interface
A comprehensive theoretical investigation on the thiophene hydrodesulphurisation mechanism over sulphided Co–Mo catalysts supported by ZSM-5, FAU, Beta and MCM-22 zeolites
showing the first 200 of 236
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