Green and Tunable Animal Protein-Free Microcarriers for Cell Expansion.

Cell culture on microcarriers emerges as an alternative of two-dimensional culture to produce large cell doses, which are required for cell-based therapies. Herein, we report a versatile and easy solvent-free greener fabrication process to prepare microcarriers based on a biosourced and compostable polymer. The preparation of the microcarrier core, which is based on poly(L-lactide) crystallization from a polymer blend, allows us to easily tune the density, porosity, and size of the microparticles.

Spin Caloritronics in 3D Interconnected Nanowire Networks.

Recently, interconnected nanowire networks have been found suitable as flexible macroscopic spin caloritronic devices. The 3D nanowire networks are fabricated by direct electrodeposition in track-etched polymer templates with crossed nano-channels. This technique allows the fabrication of crossed nanowires consisting of both homogeneous ferromagnetic metals and multilayer stack with successive layers of ferromagnetic and non-magnetic metals, with controlled morphology and material composition.

ZnGaAlO:Mn,Mn Thermochromic Phosphors: Valence State Control and Optical Temperature Sensing.

Dual-emitting and thermochromic manganese ion single doped ZnGaAlO phosphors were prepared by solid-state reaction. The regulation of the valence state and the luminescent properties, especially the luminescent thermal stability of manganese ions in ZnGaAlO, are discussed in detail. When excited by ultraviolet (UV) light, the emission spectra of ZnGaO:Mn,Mn present an ultranarrow green emission band at 503 nm with a fwhm of 22 nm, which derives from the Mn ions formed by the self-reduction of doped Mn, and a red emission band of the Mn ions at 669 nm.

Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids.

We include the treatment of quadrupolar fields beyond the Fröhlich interaction in the first-principles electron-phonon vertex in semiconductors. Such quadrupolar fields induce long-range interactions that have to be taken into account for accurate physical results. We apply our formalism to Si (nonpolar), GaAs, and GaP (polar) and demonstrate that electron mobilities show large errors if dynamical quadrupoles are not properly treated.

Combining API in a dual-drug ternary cocrystal approach.

A new strategy is developed to design multi-drug solid forms. Using an inorganic salt as the glue sticking together two different APIs in a "drug-bridge-drug" approach, we successfully created and characterized three different ternary ionic cocrystals (TICCs). The link between binary and ternary ICCs and the importance of reaction stoichiometry was investigated using ternary solid-state phase diagrams.

Unraveling the Effects of Co-Crystallization on the UV/Vis Absorption Spectra of an -Salicylideneaniline Derivative. A Computational RI-CC2 Investigation.

This work aims at unraveling the effects of co-crystallization on the optical properties of an -salicylideneaniline-derived molecular switch transforming between an enol and a keto form. This is achieved by way of a two-step multi-scale method where (i) the molecular geometry and unit cell parameters are optimized using a periodic boundary conditions density functional theory method and (ii) the optical properties are computed for a selection of clusters embedded in an array of point-charges that reproduce the crystal field electronic potential. The optical properties (vertical excitation energies and oscillator strengths) are obtained at the RI-CC2/def2-TZVPD level of approximation.

A three-order-parameter bistable magnetoelectric multiferroic metal.

Using first-principles calculations we predict that the layered-perovskite metal BiMnO is a ferromagnet, ferroelectric, and ferrotoroid which may realize the long sought-after goal of a room-temperature ferromagnetic single-phase multiferroic with large, strongly coupled, primary-order polarization and magnetization. BiMnO has two nearly energy-degenerate ground states with mutually orthogonal vector order parameters (polarization, magnetization, ferrotoroidicity), which can be rotated globally by switching between ground states. Giant cross-coupling magnetoelectric and magnetotoroidic effects, as well as optical non-reciprocity, are thus expected.

CO Hydrogenation to Methanol with Ga- and Zn-Doped Mesoporous Cu/SiO Catalysts Prepared by the Aerosol-Assisted Sol-Gel Process*.

The preparation of copper-based heterogeneous catalysts dedicated to the hydrogenation of CO to methanol typically relies on multi-step procedures carried out in batch. These steps are precisely tailored to introduce the active phase (Cu) and the promoters (e. g.

Combining Two Antitubercular Drugs, Clofazimine and 4-Aminosalicylic Acid, in Order to Improve Clofazimine Aqueous Solubility and 4-Aminosalicylic Acid Thermal Stability.

Four forms of a salt combining two antitubercular drugs, clofazimine and 4-aminosalicylic acid, are reported and the crystal structure of two of these forms are described. TG/DSC analysis of all four forms demonstrate an increase in the temperature at which degradation (upon decarboxylation) occurs in comparison to pure 4-aminosalicylic acid. Water solubility evaluation indicates a significant increase of the amount of clofazimine detected in water (10.

Fatty Acid Monolayers on Randomly Nanostructured Inorganic Surfaces: Interplay of Wettability, Chemistry, and Topography.

Understanding the wetting properties of chemically modified inorganic surfaces with random nanoscale topographies is of fundamental importance for diverse applications. This issue has hitherto continuously been the subject of considerable controversies. Herein, we report a thorough investigation of the wettability-topography-chemistry balance for a nanostructured surface with random topography, the main challenge being decoupling topography from surface chemistry.

Butane Dry Reforming Catalyzed by Cobalt Oxide Supported on Ti AlC MAX Phase.

MAX (M AX ) phases are layered carbides or nitrides with a high thermal and mechanical bulk stability. Recently, it was shown that their surface structure can be modified to form a thin non-stoichiometric oxide layer, which can catalyze the oxidative dehydrogenation of butane. Here, the use of a Ti AlC MAX phase as a support for cobalt oxide was explored for the dry reforming of butane with CO , comparing this new catalyst to more traditional materials.

Cascade-Targeting of Charge-Reversal and Disulfide Bonds Shielding for Efficient DOX Delivery of Multistage Sensitive MSNs-COS-SS-CMC.

Background: Although pH and redox sensitiveness have been extensively investigated to improve therapeutic efficiency, the effect of disulfide bonds location and pH-triggered charge-reversal on cascade-targeting still need to be further evaluated in cancer treatment with multi-responsive nanoparticles.

Purpose: The aim of this study was to design multi-responsive DOX@MSNs-COS-NN-CMC, DOX@MSNs-COS-SS-CMC and DOX@MSNs-COS-CMC-SS and systematically investigate the effects of disulfide bonds location and charge-reversal on the cancer cell specificity, endocytosis mechanisms and antitumor efficiency.

Results: In vitro drug release rate of DOX@MSNs-COS-SS-CMC in tumor environments was 7-fold higher than that under normal physiological conditions after 200 h.

ChemEnv: a fast and robust coordination environment identification tool.

Coordination or local environments have been used to describe, analyze and understand crystal structures for more than a century. Here, a new tool called ChemEnv, which can identify coordination environments in a fast and robust manner, is presented. In contrast to previous tools, the assessment of the coordination environments is not biased by small distortions of the crystal structure.

Giant spin signals in chemically functionalized multiwall carbon nanotubes.

Transporting quantum information such as the spin information over micrometric or even millimetric distances is a strong requirement for the next-generation electronic circuits such as low-voltage spin-logic devices. This crucial step of transportation remains delicate in nontopologically protected systems because of the volatile nature of spin states. Here, a beneficial combination of different phenomena is used to approach this sought-after milestone for the beyond-Complementary Metal Oxide Semiconductor (CMOS) technology roadmap.

Combining phonon accuracy with high transferability in Gaussian approximation potential models.

Machine learning driven interatomic potentials, including Gaussian approximation potential (GAP) models, are emerging tools for atomistic simulations. Here, we address the methodological question of how one can fit GAP models that accurately predict vibrational properties in specific regions of configuration space while retaining flexibility and transferability to others. We use an adaptive regularization of the GAP fit that scales with the absolute force magnitude on any given atom, thereby exploring the Bayesian interpretation of GAP regularization as an "expected error" and its impact on the prediction of physical properties for a material of interest.

Synthesis, Biochemical Characterization, and Theoretical Studies of Novel β-Keto-enol Pyridine and Furan Derivatives as Potent Antifungal Agents.

In the present study, we report the design and synthesis of new derivatives of the β-keto-enol grafted on pyridine and furan moieties ( - ). Structures of compounds were fully confirmed by Fourier transform infrared spectroscopy (FT-IR), H NMR, C NMR, electrospray ionization/liquid chromatography-mass spectrometry (ESI/LC-MS), and elemental analysis. The compounds were screened for antifungal and antibacterial activities (, , and ).

Efficient and Environmentally Friendly Adsorbent Based on β-Ketoenol-Pyrazole-Thiophene for Heavy-Metal Ion Removal from Aquatic Medium: A Combined Experimental and Theoretical Study.

A new sustainable and environmentally friendly adsorbent based on a β-ketoenol-pyrazole-thiophene receptor grafted onto a silica surface was developed and applied to the removal of heavy-metal ions (Pb(II), Cu(II), Zn(II), and Cd(II)) from aquatic medium. The new material was well characterized and confirms the success of covalent binding of the receptor on the silica surface. The effect of environmental parameters on adsorption including pH, contact time, temperature, and the initial concentration were investigated.

Advanced oxidation processes for waste water treatment: from laboratory-scale model water to on-site real waste water.

A process combining three steps has been developed as a tertiary treatment for waste water in order to remove micropollutants not eliminated by a conventional waste water treatment plant (WWTP). These three processes are ozonation, photocatalysis and granulated activated carbon adsorption. This process has been developed through three scales: laboratory, pilot and pre-industrial scale.

Continuous Flow Upgrading of Selected C-C Platform Chemicals Derived from Biomass.

The ever increasing industrial production of commodity and specialty chemicals inexorably depletes the finite primary fossil resources available on Earth. The forecast of population growth over the next 3 decades is a very strong incentive for the identification of alternative primary resources other than petro-based ones. In contrast with fossil resources, renewable biomass is a virtually inexhaustible reservoir of chemical building blocks.

Improving Nefiracetam Dissolution and Solubility Behavior Using a Cocrystallization Approach.

In this work, we are the first to identify thirteen cocrystals of Nefiracetam, a poor water-soluble nootropic compound. Three of which were obtained with the biocompatible cocrystallization agents citric acid, oxalic acid, and zinc chloride. These latter have been fully structurally and physically characterized and the solubility, dissolution rate, and stability were compared to that of the initial Active Pharmaceutical Ingredient (API).

Spectroscopic and structural studies, thermal characterization, optical proprieties and theoretical investigation of 2-aminobenzimidazolium tetrachlorocobaltate(II).

In this study we present the crystal structure, spectroscopic and thermal behavior, Hirshfeld surface analysis, and DFT calculations of a new organic-inorganic hybrid compound (CHN)[CoCl]. This compound crystallizes in the centrosymmetric space group P1¯. Single-crystal X-ray diffraction analysis indicates that structure consists of a succession of mixed layers formed by organic cations and inorganic anions parallel to the (001) plane and propagate according to the c-axis.

Large Spin-Dependent Thermoelectric Effects in NiFe-based Interconnected Nanowire Networks.

NiFe alloy and NiFe/Cu multilayered nanowire (NW) networks were grown using a template-assisted electrochemical synthesis method. The NiFe alloy NW networks exhibit large thermopower, which is largely preserved in the current perpendicular-to-plane geometry of the multilayered NW structure. Giant magneto-thermopower (MTP) effects have been demonstrated in multilayered NiFe/Cu NWs with a value of 25% at 300 K and reaching 60% around 100 K.

Supramolecular Polymer Brushes: Influence of Molecular Weight and Cross-Linking on Linear Viscoelastic Behavior.

The origin of unique rheological response in supramolecular brush polymers is investigated using different polymer chemistries (poly(methyl acrylate) (PmA) and poly(ethylene glycol) (PEG)), topologies (linear or star), and molecular weights. A recently developed hydrogen-bonding moiety (1-(6-isocyanatohexyl)-3-(7-oxo-7,8-dihydro-1,8-naphthyridin-2-yl)-urea) (ODIN) was coupled to PmAs and PEGs to form supramolecular brush polymers, the backbone of which is formed by the associated moieties. At low molecular weights of monofunctionalized polymers (both PmA and PEG), the formed brushes are mostly composed of a thick backbone (with very short arms) and are surrounded by other similar brush polymers, which prevent them from diffusing and relaxing.

LOBSTER: Local orbital projections, atomic charges, and chemical-bonding analysis from projector-augmented-wave-based density-functional theory.

We present an update on recently developed methodology and functionality in the computer program Local Orbital Basis Suite Toward Electronic-Structure Reconstruction (LOBSTER) for chemical-bonding analysis in periodic systems. LOBSTER is based on an analytic projection from projector-augmented wave (PAW) density-functional theory (DFT) computations (Maintz et al., J.