The effect of pressure on open-framework silicates: elastic behaviour and crystal–fluid interaction
GD Gatta, P Lotti, G Tabacchi - Physics and Chemistry of Minerals, 2018 - Springer
The elastic behaviour and the structural evolution of microporous materials compressed
hydrostatically in a pressure-transmitting fluid are drastically affected by the potential crystal …
hydrostatically in a pressure-transmitting fluid are drastically affected by the potential crystal …
Hydrogen bonding principle-based molecular design of a polymer excipient and impacts on hydrophobic drug properties: molecular simulation and experiment
S Zhang, T Wang, J Xue, H Xu, S Wu - Biomacromolecules, 2023 - ACS Publications
Although some commercial excipients for improving the solubility of highly crystalline drugs
are widely used, they still cannot cover all types of hydrophobic drugs. In this regard, with …
are widely used, they still cannot cover all types of hydrophobic drugs. In this regard, with …
Transferable and extensible machine learning-derived atomic charges for modeling hybrid nanoporous materials
VV Korolev, A Mitrofanov, EI Marchenko… - Chemistry of …, 2020 - ACS Publications
Nanoporous materials have attracted significant interest as an emerging platform for
adsorption-related applications. The high-throughput computational screening became a …
adsorption-related applications. The high-throughput computational screening became a …
Study on the effect of polymer excipients on the dispersibility, interaction, solubility, and scavenging reactive oxygen species of myricetin solid dispersion: experiment …
S Zhang, X Zhang, J Meng, L Lu, S Du, H Xu, S Wu - ACS omega, 2022 - ACS Publications
Although the preparation of amorphous solid dispersions can improve the solubility of
crystalline drugs, there is still a lack of guidance on the micromechanism in the screening …
crystalline drugs, there is still a lack of guidance on the micromechanism in the screening …
Crystallization and intermolecular hydrogen bonding in carbamazepine-polyvinyl pyrrolidone solid dispersions: An experiment and molecular simulation study on drug …
H Wang, Y Luan, M Li, S Wu, S Zhang, J Xue - International Journal of …, 2024 - Elsevier
The choice of drug content is a critical factor as far as the solid dispersion is concerned. This
investigation aims to build the relationship between the drug content, intermolecular …
investigation aims to build the relationship between the drug content, intermolecular …
Thermodynamic analyses of the hydrogen bond dissociation reaction and their effects on damping and compatibility capacities of polar small molecule/nitrile …
J Zhu, X Zhao, L Liu, R Yang, M Song, S Wu - Polymer, 2018 - Elsevier
Although the hydrogen-bonding damping theory of polar small molecule/polymer systems is
widely accepted, optimal selection of small molecules and the ration of that with polymer is …
widely accepted, optimal selection of small molecules and the ration of that with polymer is …
Simulation-based evaluation of zeolite adsorbents for the removal of emerging contaminants
M Fischer - Materials Advances, 2020 - pubs.rsc.org
A number of experimental studies have evaluated the potential of hydrophobic high-silica
zeolites for the adsorptive removal of emerging organic contaminants, such as …
zeolites for the adsorptive removal of emerging organic contaminants, such as …
Irreversible Conversion of a Water–Ethanol Solution into an Organized Two‐Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under …
R Arletti, E Fois, L Gigli, G Vezzalini… - Angewandte …, 2017 - Wiley Online Library
Turning disorder into organization is a key issue in science. By making use of X‐ray powder
diffraction and modeling studies, we show herein that high pressures in combination with the …
diffraction and modeling studies, we show herein that high pressures in combination with the …
Restructuring of MFI framework zeolite models and their associated artifacts in density functional theory calculations
This study compares and evaluates multiple orthorhombic silicalite MFI framework structures
using periodic density functional theory (DFT) calculations implemented with a wide range of …
using periodic density functional theory (DFT) calculations implemented with a wide range of …
Benchmarking the performance of approximate van der Waals methods for the structural and energetic properties of SiO2 and AlPO4 frameworks
Density functional theory (DFT) calculations using sixteen different approaches, fourteen of
which were designed to include dispersion interactions [DFT+ D and van der Waals (vdW) …
which were designed to include dispersion interactions [DFT+ D and van der Waals (vdW) …