Converging Time-Dependent Density Functional Theory Calculations in Five Iterations with Minimal Auxiliary Preconditioning.

Eigenvalue problems and linear systems of equations involving large symmetric matrices are commonly solved in quantum chemistry using Krylov space methods, such as the Davidson algorithm. The preconditioner is a key component of Krylov space methods that accelerates convergence by improving the quality of new guesses at each iteration. We systematically design a new preconditioner for time-dependent density functional theory (TDDFT) calculations based on the recently introduced TDDFT-ris semiempirical model by retuning the empirical scaling factor and the angular momenta of a minimal auxiliary basis.

Reactive Amine Functionalized Microelectrode Arrays Provide Short-Term Benefit but Long-Term Detriment to Recording Performance.

Intracortical microelectrode arrays (MEAs) are used for recording neural signals. However, indwelling devices result in chronic neuroinflammation, which leads to decreased recording performance through degradation of the device and surrounding tissue. Coating the MEAs with bioactive molecules is being explored to mitigate neuroinflammation.

Fuzzy Logic Control of Heartrate by Electrical Block of Vagus Nerve.

Although vagus nerve stimulation (VNS) can be used to reduce heartrate by enhancing parasympathetic activity, a fully controllable intervention would also require a method for downregulating parasympathetic activity. A direct current (DC) block can be applied to a nerve to block its action potential conduction. This nerve block can be used to downregulate parasympathetic activity by blocking afferent reflexes.

Halide exchange studies of novel Pd(ii) NNN-pincer complexes.

Palladium(ii) complexes with an NNN type pincer ligand (pipNNN = 2,6-bis(piperdyl-methyl)pyridine) are synthesized and characterized. Electronic and H NMR spectra point to decreasing filled/filled repulsions between the dπ(Pd) orbitals and the halide lone pair orbitals along the Cl < Br < I series. For all complexes, the most downfield α-piperidyl resonance of the pipNNN ligand is sensitive to changes in the coordinated halide while the -pyridyl and benzylic resonances are sensitive to changes in the counter anion.

A Novel Blood-Based Colorectal Cancer Diagnostic Technology Using Electrical Detection of Colon Cancer Secreted Protein-2.

Colorectal cancer (CRC) is the second-leading cause of cancer-related mortality worldwide, which may be effectively reduced by early screening. Colon cancer secreted protein-2 (CCSP-2) is a promising blood marker for CRC. An electric-field effect colorectal sensor (E-FECS), an ion-sensitive field-effect transistor under dual gate operation with nanostructure is developed, to quantify CCSP-2 directly from patient blood samples.

Accelerated Recovery of DC Blocking Using Repolarization.

Direct current (DC) can be applied to a nerve to generate a complete nerve block. However, using conventional platinum electrodes, reactions occur at the nerve interface causing damage to the nerve. The electrode can be separated from the nerve using a biocompatible, ionically conducting medium, which isolates the damaging reactions in a vessel away from the nerve.

Effect of chloride substitution on interfacial charge transfer processes in MAPbI perovskite thin film solar cells: planar mesoporous.

For photovoltaic devices based on hybrid organic-inorganic perovskite thin films, the cell architecture is a vital parameter in defining the macroscopic performance. However, the understanding of the correlation between architecture and carrier dynamics in perovskite thin films has remained elusive. In this work, we utilize concerted materials characterization and optical measurements to investigate the role of chloride addition in PSC devices with two different architectures.

A Modular Strategy to Engineer Complex Tissues and Organs.

Currently, there are no synthetic or biologic materials suitable for long-term treatment of large tracheal defects. A successful tracheal replacement must (1) have radial rigidity to prevent airway collapse during respiration, (2) contain an immunoprotective respiratory epithelium, and (3) integrate with the host vasculature to support epithelium viability. Herein, biopolymer microspheres are used to deliver chondrogenic growth factors to human mesenchymal stem cells (hMSCs) seeded in a custom mold that self-assemble into cartilage rings, which can be fused into tubes.

The pH dependent reactions of graphene oxide with small molecule thiols.

Graphene oxide (GO) is a heterogenous 2D carbon-based material composed of sp and sp hybridized carbon atoms and oxygen containing functionalities, , alcohols and epoxides. Thus, the chemical reactivity of GO is complex and both complimentary and contrasting to the reactivity of corresponding small molecules (, tertiary alcohols, epoxides, and alkenes). Understanding the reactivity of GO under different conditions and with different reagents will ensure the chemical composition can be controlled and thus electronic and optical properties dictated, and solubility tuned for desired applications.

A Novel Waveform for No-Onset Nerve Block Combining Direct Current and Kilohertz Frequency Alternating Current.

Kilohertz frequency alternating current (KHFAC) has been shown to produce a fast acting, reversible nerve block. The principal drawback to this technique is a short, but intense burst of firing at the initiation of the KHFAC which is referred to as the "onset response". The "onset response" can be eliminated by the use of a second electrode which delivers direct current (DC) briefly during the onset duration.