The structural properties, dynamical behaviors, and ion transport phenomena at the water/CeO 2 interface are investigated by reactive MD simulations employing NNPs, a counting analysis based on semi-Markov process is formulated performed.

Supine plasma concentration of norepinephrine (PNE), epinephrine (PE), and aldosterone (PA), renin activity (PRA), blood volume (BV) were measured in 25 normotensive 11 hypertensive patients with biopsy-proven glomerulonephritis who had serum creatinine concentrations less than 1.6 mg/dl, 20 control subjects. PNE PE according to the trihydroxyindol method using high pressure liquid chromatography. Renal clearances p-aminohippurate (CPAH) endogenous (Ccr) also determined. Age, BV, 24-hour...

This study evaluates the prognostic significance of [18F]-fluoro-2-deoxyglucose positron emission tomography/computed tomography findings according to histological subtypes in patients with completely resected non-small cell lung cancer.We examined 176 consecutive who had undergone preoperative [18F]-fluoro-2-deoxyglucose-positron imaging and curative surgical resection for adenocarcinoma (n = 132) or squamous carcinoma 44). Maximum standardized uptake values primary lesions all were...

We explore and describe the roles of inter-molecular vibrations employing a Brownian oscillator (BO) model with linear-linear (LL) square-linear (SL) system-bath interactions, which we use to analyze two-dimensional (2D) THz-Raman spectra obtained by means molecular dynamics (MD) simulations. In addition linear infrared absorption (1D IR), calculated 2D Raman-THz-THz, THz-Raman-THz, THz-THz-Raman signals for liquid formamide, water, methanol using an equilibrium non-equilibrium hybrid MD...

The development of new catalysts with high N

We develop an adaptive scheme in the kinetic Monte Carlo simulations, where adsorption and activation energies of all elementary steps, including effects other adsorbates, are evaluated “on-the-fly” by employing neural network potentials. The configurations during simulations stored for reuse when same sampled a later step. present is applied to hydrogen diffusion on Pd(111) Pt(111) surfaces CO oxidation reaction surface. interactions between i.e., adsorbate–adsorbate lateral interactions,...

Photoisomerization in a system with multiple electronic states and anharmonic potential surfaces dissipative environment is investigated using rigorous numerical method employing quantum hierarchical Fokker-Planck equations (QHFPE) for multi-state systems. We have developed computer code incorporating QHFPE general-purpose computing on graphics processing units (GPGPU) that can treat systems phase space any strength of diabatic coupling under non-perturbative non-Markovian system-bath...

Simulating electron–nucleus coupled dynamics poses a nontrivial challenge and an important problem in the investigation of ultrafast processes involving electronic vibrational dynamics. Because irreversibility system results from thermal activation dissipation caused by environment, dynamical studies, it is necessary to include heat bath degrees freedom total system. When involves high-energy transitions, environment regarded be low-temperature regime we must treat quantum mechanically. In...

A light-driven molecular motor system is investigated using a multi-state Brownian ratchet model described by single effective coordinate with multiple electronic states in dissipative environment. The rotational motion of the on basis wavepacket dynamics. current determined from interplay between fast photochemical isomerization (photoisomerization) process triggered pulses and slow thermal (thermalization) arising an overdamped environment numerically evaluated. For this purpose, we employ...

The hierarchical equations of motion (HEOM) theory is one the standard methods to rigorously describe open quantum dynamics coupled harmonic environments. Such a model used capture non-Markovian and non-perturbative effects environments appearing in ultrafast phenomena. In regular framework HEOM theory, environment correlation functions are restricted linear combinations exponential functions. this article, we present new formulation including treatment non-exponential functions, which...

The theory of hierarchical equations motion (HEOM) is one the standard methods to give exact evaluations dynamics as coupled harmonic oscillator environments. However, numerically demanding due its hierarchy, which set auxiliary elements introduced capture non-Markovian and non-perturbative effects When system-bath coupling becomes relatively strong, required computational resources precision move beyond regime that can be currently handled. This article presents a new representation HEOM in...

There has been an increase in demand worldwide for efficient use of natural gas. Thus, studies have investigating the oxidative coupling methane (OCM) to higher hydrocarbons, which can directly form a C–C bond single reactor at high temperatures. However, OCM reaction still drawback low product selectivity due overoxidation C2 products. Among catalysts investigated, alkali-based catalysts, especially Na2WO4 and K2WO4, demonstrated yield via unique response H2O, one dominant products...

Cerium oxide (CeO

To repair unexpected damage of the pulmonary artery (PA) during thoracic surgery, fibrinogen/thrombin-based collagen fleece (TachoComb(®) [TC]) can be applied as a haemostatic material. The progression vessel restoration with TC has not been elucidated. In this study, we investigate details healing process after PA injury using canine model.Left thoracotomy was performed on female beagles under general anaesthesia. induced and repaired TC. Repair sites were histologically evaluated 2, 4 8...

The development of efficient heterogeneous catalysts for converting biomass into value-added chemical compounds remains at the forefront catalysis research. Deoxydehydration (DODH) reaction that can transform vicinal hydroxy groups with cis-configuration to corresponding C═C bond in a single step is one promising techniques, and molybdenum oxide supported on TiO2 have been reported as an effective catalyst using hydrogen reducing agent. Here, density functional theory calculations,...

To assess the role of hypertension in asymptomatic cerebral lacunae, we evaluated cranial computed tomography 76 untreated hypertensive patients, 173 patients treated with antihypertensive drugs, and 69 age-matched normotensive control subjects who were more than 60 years age without a history stroke. Cerebral lacunae diagnosed by as hypodense lesion less 15 mm diameter seen on single 10-mm scan section. The factors contributing to determined stepwise discriminant analysis. Single or...

A general formulation of biasing particle insertion/deletion for the grand canonical Monte Carlo (GCMC) simulation is presented. The proposed unifies concepts conventional cavity- and configurational-type techniques modifies a cavity method to strictly satisfy detailed balance condition. Numerical examples this modified bias are presented Lennard-Jones fluid hydrogen adsorption on platinum surface. results obtained using compared with those various GCMC methods. Furthermore, rigorous...

In order to evaluate whether immunoglobulin deposition in vessels plays some role the development of vascular lesions severe hypertension, an immunohistochemical study was performed spontaneously hypertensive rats (SHRs), which deoxycorticosterone acetate (DOCA) and salt were administered. DOCA rapidly induced lesions, including necrotizing arteriolitis productive endarteritis. these rats, considerable deposits IgG IgM found small arteries arterioles kidneys. These accompanied by complement...