Density functional theory predictions of the mechanical properties of crystalline materials
The mechanical properties of crystalline materials are crucial knowledge for their screening,
design, and exploitation. Density functional theory (DFT), remains one of the most effective …
design, and exploitation. Density functional theory (DFT), remains one of the most effective …
Back to the future: Fatty acids, the green genie to design smart soft materials
AL Fameau, AG Marangoni - Journal of the American Oil …, 2022 - Wiley Online Library
Fatty acids are widely used in industries for various applications as soaps or in their
crystalline form. Fatty acid soaps are used as surface‐active agent to stabilize foams and …
crystalline form. Fatty acid soaps are used as surface‐active agent to stabilize foams and …
Research Progress on the Molecular Mechanism of Polymorph Nucleation in Solution: A Perspective from Research Mentality and Technique
P Shi, Y Han, Z Zhu, J Gong - Crystals, 2023 - mdpi.com
Based on the importance of polymorphic regulation, the molecular mechanism of nucleation
has been widely concerned. This review begins by introducing the development and …
has been widely concerned. This review begins by introducing the development and …
Metronidazole Cocrystal Polymorphs with Gallic and Gentisic Acid Accessed through Slurry, Atomization Techniques, and Thermal Methods
In this study, key features of metronidazole (MNZ) cocrystal polymorphs with gallic acid
(GAL) and gentisic acid (GNT) were elucidated. Solvent-mediated phase transformation …
(GAL) and gentisic acid (GNT) were elucidated. Solvent-mediated phase transformation …
Enhancing the thermal transport property of eutectic lauric-stearic acid based phase change material with silicon carbide nanoparticles for usage in battery thermal …
S Pugalenthi, M Chellapandian, JJJ Dharmaraj… - Journal of Energy …, 2024 - Elsevier
The use of phase change materials (PCM) for improving the thermal dissipation of Lithium-
ion phosphate (LiFePO 4) battery is studied in the past. However, the poor thermal …
ion phosphate (LiFePO 4) battery is studied in the past. However, the poor thermal …
Photo-and thermoresponsive liquid marbles based on fatty acid as phase change material coated by polypyrrole: from design to applications
Y Tsumura, AL Fameau, K Matsui, T Hirai… - Langmuir, 2023 - ACS Publications
Responsive liquid marbles (LMs), which can change their shape, stability, and motion by the
application of stimuli, attract a growing interest due to their wide range of applications. Our …
application of stimuli, attract a growing interest due to their wide range of applications. Our …
Study of ethylbenzene oxidation over polymer-silica hybrid supported Co (II) and Cu (II) complexes
V Chaudhary, S Sharma - Catalysis Today, 2021 - Elsevier
Polymer-silica hybrid support (SA-2-AMPS-SiO 2) was synthesized and Co (II), Cu (II) metals
were loaded over hybrid support by incipient impregnation technique. Oxidation of …
were loaded over hybrid support by incipient impregnation technique. Oxidation of …
In vivo β-carotene skin permeation modulated by Nanostructured Lipid Carriers
Abstract Nanostructured Lipid Carriers (NLC) were investigated with the purpose of
promoting skin permeation of the highly lipophilic β-carotene (BC) across the stratum …
promoting skin permeation of the highly lipophilic β-carotene (BC) across the stratum …
Elucidating the phase transitions of decanoic-acid crystal by XRD, Raman, group theory and Gibbs energy analyses combined with DFT calculations
This research reports a series of phase transitions in the decanoic-acid (DA) crystal under
low-temperature conditions, which were elucidated by XRD, Raman scattering and DFT …
low-temperature conditions, which were elucidated by XRD, Raman scattering and DFT …
Synthesis, experimental and theoretical spectra, electronic and medicinal properties of 3-(3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-ethoxy-4H-1, 2, 4-triazole
MBA Titlin, TR Beena, M Nikpassand, F Akman… - Journal of Molecular …, 2025 - Elsevier
Abstract In this work, 3-(3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)-5-ethoxy-4H-1, 2, 4-
triazole compound has been synthesized and experimentally (FT-IR and 1H and 13Csingle …
triazole compound has been synthesized and experimentally (FT-IR and 1H and 13Csingle …