Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications.

The increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals.

Optimizing Quantum Control Pulses with Gaussian Process Priors: The Spectral Way.

This study presents the Gaussian Process Prior Optimization for Pulse Shaping (GPPOPS) methodology, a novel approach to pulse shaping engineering. Its main objective is to efficiently identify laser pulse shapes that can achieve a desired task encoded in a cost function while being experimentally implementable. The AlH molecule was utilized as a test case to find pulse shapes that maximized vibronic transitions.

Toward Nonvolatile Spin-Orbit Devices: Deposition of Ferroelectric Hafnia on Monolayer Graphene/Co/HM Stacks.

While technologically challenging, the integration of ferroelectric thin films with graphene spintronics potentially allows the realization of highly efficient, electrically tunable, nonvolatile memories through control of the interfacial spin-orbit driven interaction occurring at graphene/Co interfaces deposited on heavy metal supports. Here, the integration of ferroelectric HfZrO on graphene/Co/heavy metal epitaxial stacks is investigated via the implementation of several nucleation methods in atomic layer deposition. By employing in situ AlO as a nucleation layer sandwiched between HfZrO and graphene, the HfZrO demonstrates a remanent polarization (2Pr) of 19.

Clinical and biochemical footprints of inherited metabolic disorders. XI. Gastrointestinal symptoms.

Inherited metabolic disorders presenting with gastrointestinal (GI) symptoms are characterized by the dysfunction of the esophagus, stomach, small and large intestines, and pancreas. We have summarized associations of signs and symptoms in 339 inherited metabolic diseases presenting with GI symptoms. Feeding difficulties represent the most common abnormality reported for IMDs with GI involvement (37%) followed by intestinal problems (30%), vomiting (22%), stomach and pancreas involvement (8% each), and esophagus involvement (4%).

High-Performance Implantable Sensors based on Anisotropic Magnetoresistive LaSrMnO for Biomedical Applications.

We present the design, fabrication, and characterization of an implantable neural interface based on anisotropic magnetoresistive (AMR) magnetic-field sensors that combine reduced size and high performance at body temperature. The sensors are based on LaSrMnO (LSMO) as a ferromagnetic material, whose epitaxial growth has been suitably engineered to get uniaxial anisotropy and large AMR output together with low noise even at low frequencies. The performance of LSMO sensors of different film thickness and at different temperatures close to 37 °C has to be explored to find an optimum sensitivity of ∼400%/T (with typical detectivity values of 2 nT·Hz at a frequency of 1 Hz and 0.

Intrinsic Mixed Bloch-Néel Character and Chirality of Skyrmions in Asymmetric Epitaxial Trilayers.

Recent advances in the stabilization and manipulation of chiral magnetization configurations in systems consisting of alternating atomic layers of ferromagnetic and nonmagnetic materials hold promise for innovation in spintronics technology. The low dimensionality of the systems promotes spin orbit driven interfacial effects like antisymmetric Dzyaloshinskii-Moriya interactions (DMI) and surface magnetic anisotropy, whose relative strengths may be tuned to achieve stable nanometer sized magnetic objects with fixed chirality. While in most of the cases this is obtained by engineering complex multilayers stacks in which interlayer dipolar fields become important, we consider here a simple epitaxial trilayer in which a ferromagnet, with variable thickness, is embedded between a heavy metal and graphene.

Complex patterns of inheritance, including synergistic heterozygosity, in inborn errors of metabolism: Implications for precision medicine driven diagnosis and treatment.

Inborn errors of metabolism have traditionally been viewed as the quintessential single gene disorders; defects in one gene leads to loss of activity of one enzyme causing a metabolic imbalance and clinical disease. However, reality has never been quite that simple, and the classic "one gene-one enzyme" paradigm has been upended in many ways. Multiple gene defects can lead to the same biochemical phenotype, often with different clinical symptoms.

Inborn Errors of Metabolism and the Gastrointestinal Tract.

Inborn errors of metabolism (IEMs) are usually recognized by characteristic neurologic and metabolic manifestations and sometimes by dysmorphism. However, IEMs can present with a wide variety of gastrointestinal manifestations, whether as the primary or a minor clinical symptom. Regardless, gastrointestinal and hepatic manifestations of IEMs are important clinical features that can help identify an underlying defect; these disorders should be taken into consideration as part of a patient's clinical assessment.

Laboratory diagnostic approaches in metabolic disorders.

The diagnosis of inborn errors of metabolism (IEM) takes many forms. Due to the implementation and advances in newborn screening (NBS), the diagnosis of many IEM has become relatively easy utilizing laboratory biomarkers. For the majority of IEM, early diagnosis prevents the onset of severe clinical symptoms, thus reducing morbidity and mortality.

Heuristic optimization of analytic laser pulses for vibrational stabilization of ultracold KRb.

We proposed a methodology that allows to maximize the population transfer from a high vibrational state of the Σ triplet state to the vibrational ground state of the Σ singlet state though the optimization of one pump and one dump laser pulses. The pump pulse is optimized using a fitness function, heuristically improved, that includes the effect of the spin-orbit coupling of the KRb [b-A]-scheme. The dump pulse is optimized to maximize the population transfer to the ground state.

Unraveling Dzyaloshinskii-Moriya Interaction and Chiral Nature of Graphene/Cobalt Interface.

A major challenge for future spintronics is to develop suitable spin transport channels with long spin lifetime and propagation length. Graphene can meet these requirements, even at room temperature. On the other side, taking advantage of the fast motion of chiral textures, that is, Néel-type domain walls and magnetic skyrmions, can satisfy the demands for high-density data storage, low power consumption, and high processing speed.

Emergence of the Stoner-Wohlfarth astroid in thin films at dynamic regime.

The Stoner-Wohlfarth (SW) model is the simplest model that describes adequately the magnetization reversal of nanoscale systems that are small enough to contain single magnetic domains. However for larger sizes where multi-domain effects are present, e.g.

Analytical optimal pulse shapes obtained with the aid of genetic algorithms.

We propose a methodology to design optimal pulses for achieving quantum optimal control on molecular systems. Our approach constrains pulse shapes to linear combinations of a fixed number of experimentally relevant pulse functions. Quantum optimal control is obtained by maximizing a multi-target fitness function using genetic algorithms.

Fat-containing lesions of the retroperitoneum: radiologic-pathologic correlation.

Retroperitoneal lesions represent a broad, diverse collection of entities; when they contain fat, the differential diagnosis, which ranges from benign to fully malignant lesions, substantially narrows. Lipomas rarely occur in the retroperitoneum; thus, fat-containing lesions in this location should never be dismissed as lipoma. Pelvic lipomatosis is the overgrowth of histologically normal fat in the extraabdominal compartments of the pelvis along the perirectal and perivesicular spaces.

Sulfatase 2 up-regulates glypican 3, promotes fibroblast growth factor signaling, and decreases survival in hepatocellular carcinoma.

Unlabelled: It has been shown that the heparin-degrading endosulfatase, sulfatase 1 (SULF1), functions as a liver tumor suppressor, but the role of the related sulfatase, sulfatase 2 (SULF2), in liver carcinogenesis remains to be elucidated. We investigated the effect of SULF2 on liver tumorigenesis. Expression of SULF2 was increased in 79 (57%) of 139 hepatocellular carcinomas (HCCs) and 8 (73%) of 11 HCC cell lines.

Radiologic evaluation of breast disorders related to pregnancy and lactation.

During pregnancy and lactation, the breast can be affected by a variety of specific and unique disorders, including benign disorders closely related to physiologic changes, inflammatory and infectious diseases, juvenile papillomatosis, and benign and malignant tumors. Patients with pregnancy-associated breast carcinoma tend to have more advanced neoplasms at diagnosis and a poorer prognosis due to delayed diagnosis and a more aggressive biologic pattern. Pregnancy-related Burkitt lymphoma characteristically manifests with bilateral and diffuse involvement of the breasts.

Detection of hepatitis C virus RNA in formalin-fixed paraffin-embedded sections with digoxigenin-labeled cRNA probes.

Although recent studies have analyzed Hepatitis C (HCV) infections in liver tissue by in situ hybridization (ISH), many of these studies have been of limited diagnostic utility because of the low copy numbers of HCV in formalin-fixed paraffin-embedded (FFPE) tissue and failure to correlate the ISH analysis with other methods of detecting HCV. Thirty six cases of liver biopsies from patients with known HCV antibody status including 20 cases of serum HCV positive and 16 cases of serum HCV negative were analyzed. All cases showed histologic features suggestion of HCV infection.