This article uses the relative rate method to determine the rate constant for the reaction of heptafluorobut-1-ene (CF₂=CFCF₂CF₂H) with chlorine atoms in air.

Article develops Trichoderma reesei (Hypocrea jecorina) as a microbial cell factory for the heterologous expression of fungal secondary metabolites.

Article is a study highlighting the mechanistic understanding of the dissolution process of SE415 by biocompatible PEG 400 in the (PEG 400 + water) cosolvent mixture using HSPs, Kirkwood–Buff integrals, and thermodynamic functional parameters for solubility.

Article analyzing mole fraction solubilities of tadalafil (3) in aqueous mixtures of Transcutol® and PEG 400 at temperatures from 298.15 to 333.15 K following Hildebrand solubility parameters.

Article using first-principles simulations to predict room temperature ferroelectricity in a representative of the formate family, [NH₂NH₃][Co(HCOO)₃].

Article using literature solubilities to obtain properties or descriptors of melatonin.

Article presenting research that obtained a new Au(I) CTC bearing the 1-vinylimidazolate ligand and furthered the controllable synthetic pathway to afford heterometallic sandwich-like clusters.

Article presenting a consistent set of recommendations to express the proportionality coefficient, “Henry’s law constant” of Henry's law.

Article summarizes various progressive aspects of nanomagnets pertaining to their production with an emphasis on sustainable biomimetic approaches, particularly cancer therapy.

Article performing and analyzing two-layer high-throughput calculations.

Article analyzing the lipids in transgenic zebrafish. Separating RFP+ and GFP+ thrombocytes from the GloFli fish developed here led to the analysis of their lipid composition.DiI-labeled liposomes with similar PE and PC concentrations found in RFP+ thrombocytes explained DiI labeling of thrombocytes.

Article introducing the quasiharmonic approximation three-phonon method to calculate the thermodynamic properties of both nonmetallic and metallic compounds. This study demonstrates that QHA3P is an ideal framework for the high-throughput prediction of finite-temperature material properties, combining the accuracy of QHA with the computational efficiency of SC-QHA.

Article establishing a theoretical method which is able to relate the binding energy shifts to the electronic structure of a material. In order to establish such a methodology, the CaO(100) surface to bulk core-level binding energy shifts are studied with Hartree-Fock and density-functional theory methods using both cluster and periodic slab models.

Article studying atomic layer deposition. In situ direct, epitaxial growth of multilayers of hexagonal boron nitride (h-BN) and graphene without physical transfer is of significant interest for the scalable production of graphene/h-BN heterostructures for device applications. Deposition on magnetic substrates is of particular interest for spin tunneling applications. X-ray photoelectron spectroscopy and low energy electron diffraction demonstrate epitaxial atomic-layer deposition (ALD) of multilayer h-BN(0001) on Ni(111) and subsequent deposition of azimuthally-aligned multilayer graphene on h-BN(0001)/Ni(111) by chemical vapor deposition. Boron nitride ALD was accomplished with alternating cycles of BCl₃/NH₃ at a 600 K substrate temperature, and subsequent annealing in ultrahigh vacuum. Subsequent deposition of graphene was achieved by chemical vapor deposition using ethylene (CH₂CH₂) at 1000 K.

Article presenting cc-pV(n+d)Z correlation consistent basis sets of double- through quintuple-ζ quality for the atoms Al-Ar that have been modified for use with density functional theory (DFT). These basis set modifications include truncation of high-angular momentum basis functions, recontraction of the s- and p-functions, and reoptimization of basis function exponents with generalized gradient approximation and hybrid-DFT functionals. The effects of basis set truncation, recontraction, and reoptimization are shown to improve convergence behavior in atomic energies as well as dissociation energies and enthalpies of formation.

This article presents a detailed analysis of the orbital energies of a representative cluster model of a high spin metal oxide, FeO, that has been made to determine the importance of different embedding schemes to represent the extended oxide crystal. The embedding of cluster models of oxides with point charges and with extensions of the embedding which take into account the spatial extent of the cations is examined with an emphasis on the consequences of this embedding for the relative ionization and excitation energies that are measured in core-level spectroscopies.

Article describing an algorithm or computing the detailed surface charge distributions in equilibrium electrostatic situations and in steady-state DC circuits, and discuss the results of the computations of surface charge distributions for several systems.

Article demonstrating in situ deposition of BN by sequential BCl₃/NH₃ reactions at 600 K on two different oxidized boron substrates: (a) B₂O₃ deposited using BCl₃/H₂O ALD on Si at 300 K (“B₂O₃/Si”) and (b) a boron-silicon oxide formed by sequential BCl₃/O₂ reactions at 650 K on SiO₂ followed by annealing to 1000 K (“B-Si-oxide”). The data presented demonstrates that ultrathin BN films deposited by BCl₃/NH₃ ALD are promising candidates for passivation of boron oxide used in shallow doping applications.

Article presenting a systematic parametrization protocol for the Self-Consistent Continuum Solvation (SCCS) model resulting in optimized parameters for 67 non-aqueous solvents. The parametrization is based on a collection of ≈6000 experimentally measured partition coefficients, which were collected in the Solv@TUM database presented here. The accuracy of the optimized SCCS model is comparable to the well-known universal continuum solvation model (SMx) family of methods, while relying on only a single fit parameter and thereby largely reducing statistical noise.

Article reporting the change in the transient absorption characteristics of monolayer MoS2 and the modified PL emission characteristics in a monolayer MoS2–GaN (0001) heterostructure due to the coupling of carriers with the phonon modes and the energy exchange at the interface. The results demonstrate the relevance of interface coupling between the semiconductors for the development of optical and electronic applications.

This article uses the literature data on solubilities and water–solvent partition coefficients to obtain properties or “Absolv descriptors” for zwitterionic α-aminoacids: glycine, α-alanine (α-aminopropanoic acid), α-aminobutanoic acid, norvaline (α-aminopentanoic acid), norleucine (α-aminohexanoic acid), valine (α-amino-3-methylbutanoic acid), leucine (α-amino-4-methylpentanoic acid), and α-phenylalanine.

Article investigating the effect of hexadecyltrimethylammonium bromide (CTAB) concentration on the galvanostatic electrodeposition of Ni-B matrix nano hexagonal boron nitride (hBN) reinforced composite coatings.

Author Manuscript version of an article reporting interactions of anionic guests with a tritopic peripherally functionalized conjugated calix[4]pyrrole host (1) prepared using a regioselective synthetic method.

Article integrating a molecularly imprinted polymer (MIP) film recognition unit with a liquid crystal (LC) in an optical cell transducer to incur the selectivity of liquid crystal-based sensors.