Multi-armed dendritic polyaniline nanofibers (MPANFs) were first synthesized and functionalized with horseradish peroxidase (HRP) and carcinoembryonic antibody (anti-CEA) for highly efficient electrochemical immunoassay of carcinoembryonic antigen (CEA, as a model analyte here) in this work. Transmission electron microscope (TEM) and scanning electron microscope (SEM) techniques were employed to characterize the ...

Abstract Purpose: To study the dosimetric characteristics of a non-internalizing and an internalizing monoclonal antibody (MAb) labeled with (131)I, (125)I or (123)I, which targets a typical lymphoma B-cell. Materials and Methods: Using our hybrid Monte Carlo (MC) code which combines detailed- and condensed-history electron track simulation we carry out transport ...

BACKGROUND: Helicobacter pylori infection and intestinal metaplasia (IM) are associated with gastric cancer. An impaired gastric mucosal barrier could be involved in this carcinogenesis. OBJECTIVE: To evaluate laser confocal laser endomicroscopy (CLE) for in vivo functional imaging of mucosal barrier defects in patients with IM. DESIGN: Prospective, controlled study. SETTING: ...

Enzyme catalyzed phosphate transfer is a part of almost all metabolic processes. Such reactions are of central importance for the energy balance in all organisms and play important roles in cellular control at all levels. Mutases transfer a phosphoryl group while nucleases cleave the phosphodiester linkages between two nucleotides. The ...

Three types of sorbent were fabricated using various calcium and support precursors via a simple mixing method, in order to develop highly effective, durable and cheap CaO-based sorbents suitable for CO2 capture. The sorption performance and morphology of the sorbents were measured in a thermogravimetric analyser and scanning electron microscopy. ...

Recently, capturing or transforming greenhouse gases, such as CO2 and N2O, have attracted considerable interest from the perspective of environmental protection. In the present work, by studying CO2 and N2O adsorption on pristine and calcium (Ca)-decorated fullerenes (C60) with density functional theory (DFT) methods, we have evaluated the potential application ...

Based on the previous results concerning electron transfer processes in biological substances, it was of interest to investigate if hormone transients resulting by e.g. electron emission can be regenerated.The presented results prove for the first time that the hormone transients originating by the electron emission process can be successfully regenerated ...

The relaxation dynamics of the DNA nucleotide deoxyguanosine 5'-monophosphate (dGMP) following 266 nm photoexcitation has been studied by transient IR spectroscopy with femtosecond time resolution. The induced dynamics of the amide I (carbonyl) stretch, the asymmetric guanine ring stretch and the phosphate asymmetric stretch are monitored in the region 1000-1800 ...

This work was focused on preparation and characterization of the polyurethane nanofibers containing calcium chloride (CaCl2) prepared via electrospinning process for the bionanotechnological applications. The morphological, structural characterizations and thermal properties of the polyurethane/CaCl2 nanofibers were determined by using scanning electron microscopy (SEM), field-emission scanning electron microscopy (FE-SEM), energy dispersive ...

Hyperpolarized (89)Y complexes are attractive NMR spectroscopy and MR imaging probes due to the exceptionally long spin-lattice relaxation time (T(1) ≈ 10 min) of the (89)Y nucleus. However, in vivo imaging of (89)Y has not yet been realized because of the low NMR signal enhancement levels previously achieved for this ...

A double many-body expansion potential energy surface is reported for the electronic ground state of HS(2) by fitting accurate multireference configuration interaction energies calculated with aug-cc-pVTdZ and aug-cc-pVQdZ basis sets upon separate extrapolation of the complete-active-space self-consistent field and dynamical correlation components of the total energy to the complete basis ...

As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interactions in terms of several physically intuitive energy components. Yet, it is unclear how ...

The precise mechanism and dynamics of charge generation and recombination in bulk heterojunction polymer:fullerene blend films typically used in organic photovoltaic devices have been intensively studied by many research groups, but nonetheless remain debated. In particular the role of interfacial charge-transfer (CT) states in the generation of free charge carriers, ...

We solve the low-energy part of the spectrum of a model that describes a circularly polarized cavity mode strongly coupled to two exciton modes, each of which is coupled to a localized spin of arbitrary magnitude. In the regime in which the excitons and the cavity modes are strongly coupled, ...

The photochemistry of a series of acyl azides (benzoyl, 2-naphthoyl, pivalolyl, p-biphenylylcarbonyl and 2-anthracenylcarbonyl azides) was studied in various solvents by femtosecond time-resolved transient absorption spectroscopy with IR and UV-Vis detection. The experimental findings were interpreted with the aid of computational studies. For all of the acyl azides of this ...

We present a study of the excited-state behavior of N(5)-ethyl-4a-hydroxyflavin (Et-FlOH), a model compound for bacterial bioluminescence. Using femtosecond pump-probe spectroscopy, we found that the Et-FlOH excited state exhibits multiexponential dynamics, with the dominant decay component having a 0.5 ps lifetime. Several possible mechanisms for fast excited-state decay in Et-FlOH ...

A joint computational-experimental study has been carried out to analyze the homoconjugative interactions in 7,7-diarylnorbornane (DPN) derivatives. The experimentally observed new bands in their UV/Vis have been accurately assigned by means of TD-DFT calculations. Both experimental data and computations show that aromatic homoconjugation in acyclic systems is an effective mechanism ...

Density-functional-theory-based chemical reactivity indicators are formulated for degenerate and near-degenerate ground states. For degenerate states, the functional derivatives of the energy with respect to the external potential do not exist, and must be replaced by the weaker concept of functional variation. The resultant reactivity indicators depend on the specific perturbation. ...

State-specific multireference perturbation theory (SS-MRPT) developed by Mukherjee et al. [Int. J. Mol. Sci. 3, 733 (2002)] is examined focusing on the dependence of the perturbed energy on the initial model space coefficients. It has been observed earlier, that non-physical kinks may appear on the potential energy surface obtained by ...

Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF) calculations have no such problem, producing negative HOMO energies. Thus, electron affinities can be calculated from density functional total energy differences using approximations such as PBE and B3LYP, evaluated on HF densities ...

A method for obtaining partial differential cross sections for low energy electron photodetachment in which the electronic states of the residual molecule are strongly coupled by conical intersections is reported. The method is based on the iterative solution to a Lippmann-Schwinger equation, using a zeroth order Hamiltonian consisting of the ...

Photoabsorption and S 2p photoionization of the SF(6) molecule have been studied experimentally and theoretically in the excitation energy range up to 100 eV above the S 2p ionization potentials. In addition to the well-known 2t(2g) and 4e(g) shape resonances, the spin-orbit-resolved S 2p photoionization cross sections display two weak ...

The mixed quantum-classical theory developed earlier [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)] is employed to treat the collisional energy transfer and the ro-vibrational energy flow in a recombination reaction that forms ozone. Assumption is that the van der Waals states of ozone are formed in ...

Excited state dynamics of two apo-carotenals, retinal and 12'-apo-β-carotenal, were studied by femtosecond transient absorption spectroscopy. We make use of previous knowledge gathered from studies of various carbonyl carotenoids and suggest that to consistently explain the excited-state dynamics of retinal in polar solvents, it is necessary to include an intermolecular ...

Wavelength-selective excited-state lifetime measurements and absorption, luminescence, and hole-burning spectra of a natural African emerald crystal are reported. The (2)E excited-state lifetime displays an extreme wavelength dependence, varying from 190 to 37 μs within 1.8 nm of the R(1)-line. Overall, the excited state is strongly quenched, in comparison to laboratory-created ...

Carotenoids containing a carbonyl group in conjugation with their polyene backbone are naturally-occurring pigments in marine organisms and are essential to the photosynthetic light-harvesting function in aquatic algae. These carotenoids exhibit spectral characteristics attributed to an intramolecular charge transfer (ICT) state that arise in polar solvents due to the presence ...

PURPOSE:: In this study, we analyzed the direction of the spin axis angles and the spin rate of baseballs pitched by elite collegiate and professional pitchers. METHODS:: The video image of a ball being pitched was taken from the period just before release until 200 ms after release with a ...

We demonstrate experimentally picosecond all-optical control of a single plasmonic nanoantenna embedded in indium tin oxide (ITO). We identify a picosecond response of the antenna-ITO hybrid system, which is distinctly different from transient bleaching observed for gold antennas on a nonconducting SiO(2) substrate. Our experimental results can be explained by ...

Organic bulk-heterojunctions (BHJ) and solar cells containing the trimetallic nitride endohedral fullerene 1-[3-(2-ethyl)hexoxy carbonyl]propyl-1-phenyl-Lu3N@C80 (Lu3N@C80-PCBEH) show an open circuit voltage (Voc) 0.3 V higher than similar devices with [6,6]-phenyl-C[61]-butyric acid methyl ester (PC61BM). To fully exploit the potential of this acceptor molecule with respect to the power conversion efficiency (PCE) ...

A recent experiment (Vahaplar et al 2009 Phys. Rev. Lett. 103 117201) showed that a single femtosecond laser can reverse the spin direction without spin precession, or spin linear reversal (SLR), but its microscopic theory has been missing. Here we show that SLR does not occur naturally. Two generic spin ...

Cold-induced inhibition of CO(2) assimilation in maize (Zea mays L.) is associated with a persistent depression of photochemical efficiency of photosystem II (PSII). However, very limited information is available on photosystem I (PSI) photochemistry and PSI-dependent electron flow in cold-stressed maize. The extent of the absorbance change (δA(820)) used for ...

Specific heat, magnetization and electron spin resonance (ESR) data obtained from a self-standing film of the doped plasticized polyaniline (PANI-DB3EPSA)(0.5) are shown. No long range magnetic order has been observed at zero magnetic field, above 2 K. For a magnetic field of 3.3 kOe applied perpendicular to the plane of the film, ...

We performed picosecond fluorescence measurements on well-defined Photosystem II (PSII) supercomplexes from Arabidopsis with largely varying antenna sizes. The average excited-state lifetime ranged from 109 ps for PSII core to 158 ps for the largest C(2)S(2)M(2) complex in 0.01% α-DM. Excitation energy transfer and trapping were investigated by coarse-grained modeling ...

Complete active space self-consistent field (CASSCF) computations followed by the second-order perturbation theory have been applied to investigate the electronic properties of a structural mimic of the reactant complex formed in the catalytic cycle of cobalamin-dependent methionine synthase (MetH). Two different structural models have been employed to analyze the reaction ...

In this work, we apply photodetachment photoelectron spectroscopy (PD-PES) on radical anions to access the lowest excited electronic states of neutral α-oligothiophenes nT (n = 2-6, where n denotes the number of thiophene rings) in the gas phase. Besides electron affinities, the spectra provide the energies of the T(1) and ...

The low-energy rate coefficients of capture of two identical dipolar polarizable rigid rotors in their lowest nonresonant (j(1) = 0 and j(2) = 0) and resonant (j(1) = 0, 1 and j(2) = 1, 0) states are calculated accurately within the close-coupling (CC) approach. The convergence of the quantum rate ...

Double electron electron resonance EPR methods was used to measure the effects of the allosteric modulators, phosphorylation, and ATP, on the distances and distance distributions between the two regulatory light chain of myosin (RLC). Three different states of smooth muscle myosin (SMM) were studied: monomers, the short-tailed subfragment heavy meromyosin, ...

Plasmon excitation of Ag seed particles with 600-750 nm light in the presence of Ag(+) and trisodium citrate was used to synthesize penta-twinned nanorods. Importantly, the excitation wavelength can be used to control the reaction rate and, consequently, the aspect ratio of the nanorods. When the excitation wavelength is red-shifted ...

The effect of an amorphous TiOx interlayer on layered graphene/quantum dots photochemical cells has been investigated. The addition of the TiOx interlayer eliminates the decay of photocurrent at initial seconds after light illumination and significantly increases the slope of the steady-state photocurrent versus the light intensity. The open-circuit-voltage-decay measurements further ...

We use the density matrix renormalization group to perform accurate calculations of the ground state of the nearest-neighbor S = 1/2 Heisenberg antiferromagnet on the kagome lattice. We study this model on numerous long cylinders with circumferences up to 12 lattice spacings. Our results, through a combination of very low ...

A correlated many-body basis function is used to describe the (4)He trimer and small helium clusters ((4)He(N)) with N = 4 - 9. A realistic helium dimer potential is adopted. The ground state results of the (4)He dimer and trimer are in close agreement with earlier findings. But no evidence ...

We put forward here the case that the anomalous electron states found in cuprate superconductors and related systems are rooted in a deeply non-classical fermion sign structure. The collapse of Mottness, as advocated by Phillips and supported by recent dynamical cluster approximation results on the Hubbard model, sets the necessary ...

The B(2)Π - X(2)Σ(+) electronic spectrum of C(4)H has been studied by degenerate and double resonance four-wave mixing. The technique identifies vibrational levels in the X(2)Σ(+) ground state. Its sensitivity and unique characteristics permit detection of new levels. The A(2)Π state lying 222 cm(-1) above the X(2)Σ ground state is ...

An explicit formulation of the Piris cumulant λΔ,Π matrix is described herein, and used to reconstruct the two-particle reduced density matrix (2-RDM). Then, we have derived a natural orbital functional, the Piris Natural Orbital Functional 5, PNOF5, constrained to fulfill the D, Q, and G positivity necessary conditions of the ...

Mass spectra were recorded for (2 + n) resonance enhanced multiphoton ionization (REMPI) of HCl as a function of resonance excitation energy in the 88865-89285 cm(-1) region to obtain two-dimensional REMPI data. Band spectra due to two-photon resonance transitions to number of Rydberg states (Ω' = 0, 1, and 2) ...

The electronic structure of the GdF molecule was studied by means of four-component relativistic configuration interaction (CI) calculations [S. Yamamoto, H. Tatewaki, and T. Saue, J. Chem. Phys. 129, 244505 (2008)]. To analyze the electronic spectra more accurately, the CI wave function is decomposed according to the angular momentum (Ω(f)) ...

The translational and internal state energy distributions of NO desorbed by laser light (2.3, 3.5, and 4.7 eV) from adsorbed (NO)(2) on Ag nanoparticles (NPs) (mean diameters, D = 4, 8, and 11 nm) have been investigated by the (1 + 1) resonance enhanced multiphoton ionization technique. For comparison, the ...

Full-dimensional, three-state, surface hopping calculations of the photodissociation dynamics of formaldehyde are reported on ab initio potential energy surfaces (PESs) for electronic states S(1), T(1), and S(0). This is the first such study initiated on S(1) with ab initio-calculated spin-orbit couplings among the three states. We employ previous PESs for ...

The present paper reports on an integrated spectroscopic study of the anisole-phenol complex in a molecular beam environment. Combining REMPI and HR-LIF spectroscopy experimental data with density functional computations (TD-M05-2X/M05-2X//N07D) and first principle spectra simulations, it was possible to locate the band origin of the S(1) ← S(0) electronic transition ...

Charge carriers in organic crystals are often trapped in point defects. The persistence time of the charge in these defect states is evaluated by computing the escape rate from this state using non-adiabatic rate theory. Two cases are considered (i) the hopping between separate identical defect states and (ii) the ...