We investigate unforced and forced translocation of a Rouse polymer (in the absence of hydrodynamic interactions) through a silicon nitride nanopore by three-dimensional Langevin dynamics simulations, as a function of pore dimensions and applied voltage. Our nanopore model consists of an atomistically detailed nanopore constructed using the crystal structure of ...

The effects of electronic states and air exposure on the spectroscopic properties of manganese phthalocyanine (MnPc) have been examined. The observed features of the Q-band in the absorption spectra can be explained by intrinsic electronic properties of MnPc, i.e., the formation of singly charged molecules by charge transfer excitations. However, ...

To investigate the expressions of leptin and peroxisome proliferator-activated receptor γ (PPARG) in relation to body mass index (BMI). We evaluated leptin and PPARG expression in 30 adenomas over 1 cm in size by immunohistochemical staining. In addition, clinicopathologic features including BMI were assessed. PPARG and leptin expression showed a ...

We perform density-functional theory calculations on model surfaces to investigate the interplay between the morphology, electronic structure, and chemistry of oxygen- and hydroxyl-rich surfaces of InP(001) and GaP(001). Four dominant local oxygen topologies are identified based on the coordination environment: M-O-M and M-O-P bridges for the oxygen-decorated surface; and M-[OH]-M ...

The third-order polarization for coherent anti-Stokes Raman scattering (CARS) from a pure state is described by 48 terms in perturbation theory, but only 4 terms satisfy the rotating wave approximation. They are represented by Feynman dual time-line diagrams and four-wave mixing energy level diagrams. In time-resolved (tr) fs and fs/ps ...

By combining neutron diffraction and Monte Carlo simulations, we have determined the microscopic structure of the hydration ions shell in aqueous solutions of MgCl(2) and CaCl(2), along with the radial distribution functions of the solvent. In particular the hydration shell of the cations, show cation specific symmetry, due to the ...

It has been demonstrated in our studies that the intrinsic curvature of DNA can be easily interrupted by low concentrations of chloroquine and ethidium bromide. In addition, the changes of DNA curvature caused by varying the concentration of these two DNA intercalators can be readily verified through using an atomic ...

Multi-exciton generation (MEG), the creation of more than one electron-hole pair per photon absorbed, occurs for excitation energies greater than twice the bandgap (E(g)). Imperfections on the surface of quantum dots, in the form of atomic vacancies or incomplete surface passivation, lead to less than ideal efficiencies for MEG in ...

The transient-time correlation function (TTCF) method is used to calculate the nonlinear response of a homogeneous atomic fluid close to equilibrium. The TTCF response of the pressure tensor subjected to a time-independent planar mixed flow of shear and elongation is compared to directly averaged non-equilibrium molecular dynamics (NEMD) simulations. We ...

To describe a modified technique for placement of a tracheobronchial self-expanding plastic stent (SEPS) in patients with benign refractory hypopharyngeal strictures in order to improve dysphagia and allow stricture remodeling. A case series of four consecutive patients with complex hypopharyngeal strictures after combined therapy for laryngeal cancer, previously submitted to ...

Several single-modal Debye correlation functions to approximate part of the overall Debey correlation function of liquids are closely examined for elucidating their behavior in the corresponding spin echo small angle neutron scattering (SESANS) correlation functions. We find that the maximum length scale of a Debye correlation function is identical to ...

The experimental electron density of sumanene, C(21)H(12), was extracted from a high resolution X-ray data set measured at 100 K and topologically analyzed. In addition to bond topological and atomic properties, information about the density distribution between adjacent molecules, which show close CC approaches of ∼3.4 Å within the columnar ...

An earlier proposed approach to molecular response functions based on the intermediate state representation (ISR) of polarization propagator and algebraic-diagrammatic construction (ADC) approximations is for the first time employed for calculations of nonlinear response properties. The two-photon absorption (TPA) spectra are considered. The hierarchy of the first- and second-order ADC∕ISR ...

We propose a method based on the electromagnetically induced transparency (EIT) phenomenon for the detection of molecules which exist as a small minority in the presence of a majority of absorbers. The EIT effect we employ effectively eliminates the absorption of the majority species in the spectral region where it ...

A protocol has been developed for production of intense crystalloluminescence (XTL) from sodium chloride in aqueous solution by selective doping with transition metal salts (Ag(+), Cu(2+), and Dy(3+)). The method was used to record complete, fully dispersed deep UV-visible (200-650 nm) XTL spectra of sodium chloride for the first time. ...

Explicitly time-dependent density functional theory (TDDFT) is a formally exact theory, which can treat very large systems. However, in practice it is used almost exclusively in the adiabatic approximation and with standard ground state functionals. Therefore, if combined with coherent control theory, it is not clear which control tasks can ...

A fluorous organocatalyst promotes direct asymmetric aldol reactions of aromatic aldehydes with ketones in brine to afford the corresponding anti-aldol products in high yield with up to 96% ee. Fluorous organocatalyst can be readily recovered by solid phase extraction using fluorous silica gel and reused without purification.

Schneiderian papilloma (SP) is classified into three types: inverted, oncocytic, and exophytic. Malignant transformation occurs in 10% of SP; most are inverted and oncocytic types. Malignant transformation of polypoid exophytic SP is exceptional; only two cases have been reported in the English literature. A 58-year-old man consulted our hospital because ...

The common way to obtain energies from Kohn-Sham exchange potentials is by using the Levy-Perdew virial relation. For potentials that are not functional derivatives (i.e., nearly all model exchange potentials in existence), this approach leads to energy expressions that lack translational and rotational invariance. We propose a method for constructing ...

Spontaneous and near-infrared∕infrared (NIR∕IR)-induced interconversions between two amino-hydroxy conformers of monomeric cytosine have been investigated for the compound isolated in a low-temperature argon matrix. Combined use of a laser source (which provides narrowband NIR radiation) and a broadband NIR/IR source of excitation light allowed a detailed investigation of mutual conversions ...

We report the first spectroscopic study of a complex consisting of a rare earth atom in combination with ammonia. Using two-color resonance-enhanced multiphoton ionization (REMPI) spectroscopy, the lowest energy electronic transition of YbNH(3) has been found in the near-infrared. The spectrum arises from a spin-forbidden transition between the (1)A(1) ground ...

Path-integral Monte Carlo calculations have been performed to study (4)He adsorption on a single C(60) molecule. Helium corrugations on the fullerene molecular surface are incorporated with the (4)He-C(60) interaction described by the sum of all (4)He-C interatomic pair potentials. Radial density distributions show a layer-by-layer growth of (4)He with the ...

Hepatocellular carcinoma (HCC) is a lethal disease in most patients, due to its aggressive course and a lack of effective systemic therapies for advanced disease. Surgical resection and liver transplantation remain the only curative options for a small subset of patients. Few patients with HCC are diagnosed early enough to ...

To investigate the morbidity, mortality, recurrence and technical aspects of two distinct surgical strategies that were implemented in successive periods. Ninty-two patients with 113 cysts underwent surgical procedures. The study was divided into 2 periods. Data from first period (P1) were compiled retrospectively. The surgical strategy was conservative surgery. The ...

A vibronic coupling model based on time-dependent wavepacket approach is applied to simulate linear optical processes, such as one-photon absorbance and resonance Raman scattering, and nonlinear optical processes, such as two-photon absorbance and resonance hyper-Raman scattering, on a series of small molecules. Simulations employing both the long-range corrected approach in ...

To screen the differential expressed genes in colorectal cancer and polyp tissue samples. Tissue specimens containing 16 cases of colorectal adenocarcinoma and colorectal polyp vs normal mucosae were collected and subjected to cDNA microarray and bioinformatical analyses. Quantitative reverse transcription-polymerase chain reaction (qRT-PCR) was used to confirm some of the ...

The non-Hermitian quantum dynamics of excitonic energy transfer in photosynthetic systems is investigated using a dissipative two-level dimer model. The approach is based on Green's function formalism which permits consideration of decoherence and intersite transfer processes on comparable terms. The results indicate a combination of coherent and incoherent behavior at ...

To evaluate whether contrast enhanced ultrasound (CEUS) might also be used for response prediction and early response evaluation in patients receiving bevacizumab based chemotherapy for metastasized colorectal cancer. Thirty consecutive patients with non primary resectable liver metastases from colorectal cancer underwent CEUS before treatment (CEUS date 1) and before the ...

In an effort to design efficient platform for siRNA delivery, we combine all atom classical and quantum simulations to study the binding of small interfering RNA (siRNA) by pristine single wall carbon nanotube (SWCNT). Our results show that siRNA strongly binds to SWCNT surface via unzipping its base-pairs and the ...

The diode laser induced B(1)(1)Π → X(1)Σ(+) fluorescence spectra of the KCs molecule were recorded by Fourier-transform spectrometer with resolution of 0.03 cm(-1). Buffer gas Ar was used to facilitate appearance of rotation relaxation lines in the spectra, thus enlarging the B(1)(1)Π dataset, allowing one to determine the Λ-splitting constants ...

We use molecular simulation to analyze liquid dynamics in the vicinity of the liquid-liquid phase transition (LLPT) recently discovered in the modified embedded-atom model for elemental gallium. For this purpose we analyze the diffusive behavior in terms of the mean-squared displacement and self-intermediate scattering functions for two systems obtained by ...

Endoscopic ultrasound (EUS)-guided biliary drainage has emerged as a minimally invasive alternative to percutaneous and surgical interventions for patients with biliary obstruction who had failed endoscopic retrograde cholangiopancreatography (ERCP). EUS-guided biliary drainage has become feasible due to the development of large channel curvilinear therapeutic echo-endoscopes and the use of real-time ...

Pure rotational spectra of the ground vibrational states of six isotopologues of OC⋅⋅⋅AgI have been measured by chirped-pulse Fourier transform microwave spectroscopy. The spectra are assigned to determine the rotational constant, B(0), centrifugal distortion constant, D(J), and nuclear quadrupole coupling constant of the iodine atom, χ(aa)(I). The complex is linear. ...

This work focuses on the dynamic phenomena emerging in self-assembled transient intermolecular networks formed when two different surfactants are mixed. In particular, the relaxation processes in liquid mixtures composed by bis(2-ethylhexyl)amine (BEEA) and octanoic acid (OA) in the whole composition range has been investigated by dielectric spectroscopy and Brillouin spectroscopy. ...

To investigate a dual labeling technique, which would enable real-time monitoring of transplanted embryonic stem cell (ESC) kinetics, as well as long-term tracking. Liver damage was induced in C57/BL6 male mice (n = 40) by acetaminophen (APAP) 300 mg/kg administered intraperitoneally. Green fluorescence protein (GFP) positive C57/BL6 mouse ESCs were ...

Long-range hydrodynamics between colloidal particles or fibers is modelled by the fluid particle model. Two methods are considered to impose the fluid boundary conditions at colloidal surfaces. In the first method radial and transverse friction forces between particle and solvent are applied such that the correct friction and torque follows ...

A new method for analyzing and visualizing the molecular excited states, named "excited state paired interacting orbital (EPIO)," is proposed. The method is based both on the paired interacting orbital (PIO) proposed by Fujimoto and Fukui [J. Chem. Phys. 60, 572 (1974)] and the natural transition orbital (NTO) by Martin ...

Transition state analyses have been carried out within a density functional theory setting to explain and quantify the distinctly different ways in which hydrogen and methyl terminations serve to protect silicon surfaces from the earliest onset of oxidation. We find that oxidation occurs via direct dissociative adsorption, without any energy ...

To explore the potential risk factors related to gastrointestinal cancer in northern China. A total of 3314 cases of gastrointestinal cancer (esophageal, gastric, pancreatic and biliary) and 2223 controls (including healthy individuals, glioma and thyroid cancer) were analyzed by case-control study. Multivariable logistic regression analysis was applied to evaluate the ...

Effusive molecular beam measurements of angle-resolved thermal dissociative sticking coefficients for CH(4) impinging on a Pt(111) surface, at a temperature of 700 K, are reported and compared to theoretical predictions. The reactivity falls off steeply as the molecular angle of incidence increases away from the surface normal. Successful modeling of ...

We present low-energy velocity map photoelectron imaging results for bare and Ar-solvated 1-nitropropane and 1-nitrobutane anions. We report the adiabatic electron affinity of 1-nitropropane as (223 ± 6) meV and that of 1-nitrobutane as (240 ± 6 meV). The vertical detachment energies of these two species are found to be ...

We have used density functional theory (DFT) employing several different exchange-correlation functionals (PW91, PBE, PBEsol, TPSS, and revTPSS) coupled with lattice dynamics calculations to compute the thermodynamics of CO(2) absorption∕desorption reactions for selected transition metal oxides, (TMO), and hydroxides, TM(OH)(2), where TM = Mn, Ni, Zn, and Cd. The van't ...

To investigate the seroprevalence of Helicobacter pylori (H. pylori) and its relationship to nutritional factors in female Vietnamese immigrants to Korea. A total of 390 female immigrants from Vietnam and 206 Korean male spouses participated in the study. Blood samples from 321 female immigrants and 201 Korean male spouses were ...

A comprehensive vibronic coupling model based on the time-dependent wavepacket approach is derived to simulate linear optical processes, such as one-photon absorbance and resonance Raman scattering, and nonlinear optical processes, such as two-photon absorbance and resonance hyper-Raman scattering. This approach is particularly well suited for combination with first-principles calculations. Expressions ...

We investigate a diffusive motion of a system of interacting Brownian particles in quasi-one-dimensional micropores. In particular, we consider a semi-infinite 1D geometry with a partially absorbing boundary and the hard-core inter-particle interaction. Due to the absorbing boundary the number of particles in the pore gradually decreases. We present the ...

Acute pancreatitis is an inflammatory disease characterized by local tissue injury which can trigger a systemic inflammatory response. So vascular complications of pancreatitis are a major cause of morbidity and mortality. Pulmonary embolism in acute pancreatitis has been reported to be very rare. We reported a case of pulmonary embolism ...

Using first-principles calculations we have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO(2). Our results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to activate the water dissociation ...

The lattice cluster theory (LCT) for the thermodynamics of a wide array of polymer systems has been developed by using an analogy to Mayer's virial expansions for non-ideal gases. However, the high-temperature expansion inherent to the LCT has heretofore precluded its application to systems exhibiting strong, specific "sticky" interactions. The ...

Active diffusiophoresis-swimming through interaction with a self-generated, neutral, solute gradient-is a paradigm for autonomous motion at the micrometer scale. We study this propulsion mechanism within a linear response theory. First, we consider several aspects relating to the dynamics of the swimming particle. We extend established analytical formulae to describe small ...

The three step auf bau of a triangular polyaromatic protrusion attached to a larger parent hexagonal shaped graphene nanodot (GND) is described and the dichotomy between intrinsic protrusion localized magnetism and parent extended zigzag edge magnetism is explored using ab initio density functional theory calculations of spin and charge distributions ...