Basis Set Limit CCSD(T) Energies for Extended Molecules via a Reduced-Cost Explicitly Correlated Approach.

Several approximations are introduced and tested to reduce the computational expenses of the explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method for both closed and open-shell species. First, the well-established frozen natural orbital (FNO) technique is adapted to explicitly correlated CC approaches. Second, our natural auxiliary function (NAF) scheme is employed to reduce the size of the auxiliary basis required for the density fitting approximation regularly used in explicitly correlated calculations.

Computer simulation investigation of the adsorption of acetamide on low density amorphous ice. An astrochemical perspective.

The adsorption of acetamide on low density amorphous (LDA) ice is investigated by grand canonical Monte Carlo computer simulations at the temperatures 50, 100, and 200 K, characteristic of certain domains of the interstellar medium (ISM). We found that the relative importance of the acetamide-acetamide H-bonds with respect to the acetamide-water ones increases with decreasing temperature. Thus, with decreasing temperature, the existence of the stable monolayer, characterizing the adsorption at 200 K, is gradually replaced by the occurrence of marked multilayer adsorption, preceding even the saturation of the first layer at 50 K.

Epilepsy is overrepresented among young people who died from COVID-19: Analysis of nationwide mortality data in Hungary.

Background: Studies examining epilepsy as a COVID-related death risk have come to conflicting conclusions. Our aim was to assess the prevalence of epilepsy among COVID-related deaths in Hungary.

Methods: Each COVID-19 infection case is required to be reported on a daily basis to the National Public Health Center of Hungary.

Size-consistent explicitly correlated triple excitation correction.

A new approach is proposed to reduce the basis set incompleteness error of the triple excitation correction in explicitly correlated coupled-cluster singles and doubles with perturbative triples calculations. Our method is similar to the intuitive triples correction approach of Knizia et al. [J.

Pregnancy and deep brain stimulation therapy for epilepsy.

Neuromodulation therapy -vagus nerve stimulation (VNS) and deep brain stimulation (DBS)- is one of the therapeutic options for drug-resistant epilepsy. With the increasing number of DBS implantations in women with epilepsy, it has become a burning issue whether DBS is safe in pregnancy. We report here two women with epilepsy who gave birth to healthy children with DBS therapy.

Surface Affinity of Alkali and Halide Ions in Their Aqueous Solution: Insight from Intrinsic Density Analysis.

The surface tension of all aqueous alkali halide solutions is higher than that of pure water. According to the Gibbs adsorption equation, this indicates a net depletion of these ions in the interfacial region. However, simulations and experiments show that large, soft ions, such as I, can accumulate at the liquid/vapor interface.

Thermodynamics of mixing methanol with supercritical CO as seen from computer simulations and thermodynamic integration.

The changes in extensive thermodynamic quantities, such as volume, energy, Helmholtz free energy and entropy, occurring upon mixing liquid methanol with supercritical CO, are calculated using Monte Carlo simulations and thermodynamic integration for all eight combinations of four methanol and two CO potential models in the entire composition range at 313 K. The obtained results are also compared with experimental data whenever possible. The transition of the system from liquid to a supercritical state is found to occur at this temperature around a CO mole fraction value of 0.

Adsorption of Methylamine on Amorphous Ice under Interstellar Conditions. A Grand Canonical Monte Carlo Simulation Study.

The adsorption of methylamine at the surface of amorphous ice is studied at various temperatures, ranging from 20 to 200 K, by grand canonical Monte Carlo simulations under conditions that are characteristic to the interstellar medium (ISM). The results are also compared with those obtained earlier on crystalline ( I) ice. We found that methylamine has a strong ability of being adsorbed on amorphous ice, involving also multilayer adsorption.

Absolute spike frequency and etiology predict the surgical outcome in epilepsy due to amygdala lesions.

Purpose: To identify surgical prognostic factors for temporal lobe epilepsy (TLE) due to amygdala lesions.

Methods: We included 42 patients (mean age: 31.4 ± 11) who underwent presurgical evaluation including long-term video-EEG and in whom the high-resolution MRI showed amygdala lesions without hippocampal abnormalities.

Does obstetric brachial plexus injury influence speech dominance?

Objective: Right-handedness and left-sided language lateralization is an unresolved mystery with unknown cause/effect relations. Most studies suggest that the language lateralization is related to a fundamental brain asymmetry: right-handedness may be secondary. We analyzed the possibility of an opposite cause/effect relation: whether asymmetric hand usage (as a cause) can influence language lateralization (as a consequence).

Ictal vocalizations occur more often in temporal lobe epilepsy with dominant (left-sided) epileptogenic zone.

Objective: To investigate the lateralization value of ictal vocalizations in temporal lobe epilepsy (TLE).

Methods: We reviewed video-recordings of 97 patients who had undergone presurgical evaluation programs with video-EEG (electroencephalography)-recorded complex partial seizures (CPS) and high-resolution magnetic resonance imaging (MRI). All patients had surgery due to TLE and became seizure-free.

Right-left discrimination is related to the right hemisphere.

We aimed to determine the functional localisation of right-left discrimination (RLD) by functional MRI (fMRI). In this study, 16 male volunteers were examined. There were three task sessions: one active and two baseline tasks.

History of simple febrile seizures is associated with hippocampal abnormalities in adults.

Summary Background: It is unclear whether the hippocampal abnormality in temporal lobe epilepsy (TLE) is a consequence or the cause of afebrile or febrile seizures (FSs). We investigated whether hippocampal abnormalities are present in healthy adults>15 years after a simple FS.

Methods: Eight healthy subjects (5 men) with a history of simple FS (FS+ group) and eight sex- and aged-matched control subjects (FS- group) were investigated by three MR methods: blinded visual inspection of the MRI pictures; automatic voxel-based volumetry; and T2 relaxation time measurements.

Functional magnetic resonance imaging in neurology.

The present contribution discusses the clinical use of functional MRI (fMRI) and its role in the most common neurological diseases. FMRI was found a reliable and reproducible examination tool resulting in a wide distribution of fMRI methods in presurgical evaluation of epilepsy in determining the relationship of eloquent areas and the epileptic focus. Preliminary data suggest that fMRI using memory paradigms can predict the postoperative memory decline in epilepsy surgery by determining whether a reorganization of memory functions took place.

Circadian expression of Bmal1 and serotonin-N-acetyltransferase mRNAs in chicken retina cells and pinealocytes in vivo and in vitro.

Unlike mammals, rhythmic changes in serotonin N-acetyltransferase (arylalkylamine N-acetyltransferase [AANAT]) transcripts in chicken pineal cells are controlled by an oscillator located in the pinealocytes themselves, which is comprised of clock genes. Asimilar clock-dependent pathway has been postulated to regulate the retinal melatonin rhythm. In chicken retinal photoreceptor cells and pinealocytes, the chicken AANAT gene (cAANAT) is coexpressed with clock genes, including cBmal1 and cClock, which might regulate cAANAT transcription.

Suppression of serotonin N-acetyltransferase transcription and melatonin secretion from chicken pinealocytes transfected with Bmal1 antisense oligonucleotides containing locked nucleic acid in superfusion system.

In birds, rhythmic changes in pineal serotonin N-acetyltransferase (arylalkylamine N-acetyltransferase, Aanat) transcripts are controlled by an oscillator located in the pinealocytes themselves which is comprised by clock genes. Our previous data indicated a temporal association between the expressions of chicken Bmal1 clock gene and Aanat suggesting a functional molecular link between them. Here, we studied the effect of cBmal1 antisense oligonucleotides containing locked nucleic acid on cAanat transcripts and melatonin production in cultured chicken pinealocytes transfected in superfusion system.

Antagonist of growth hormone-releasing hormone induces apoptosis in LNCaP human prostate cancer cells through a Ca2+-dependent pathway.

Antagonists of growth hormone-releasing hormone (GHRH) exert antiproliferative effects directly on cancer cells, which are mediated by the tumoral GHRH receptors. However, the signal transduction pathways involved in antiproliferative effect of GHRH antagonists have not yet been elucidated. We used flow cytometry to investigate whether GHRH antagonist JV-1-38 can induce changes in the cytosolic free Ca2+ concentration leading to apoptosis in LNCaP human prostate cancer cells.