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At least 757 records · Page 42Linked to original sources
PubMed2000

Experimental entanglement of four particles

Quantum mechanics allows for many-particle wavefunctions that cannot be factorized into a product of single-particle wavefunctions, even when the constituent particles are entirely distinct. Such 'entangled' states explicitly demonstrate the non-local character of quantum theory, having potential applications in high-precision spectroscopy, quantum communication, cryptography and computation. In general, the more particles that can be entangled, the more clearly nonclassical effects are exhibited--and the more useful the states are for quantum applications. Here we implement a recently proposed entanglement technique to generate entangled states of two and four trapped ions. Coupling between the ions is provided through their collective motional degrees of freedom, but actual motional excitation is minimized. Entanglement is achieved using a single laser pulse, and the method can in principle be applied to any number of ions.

Journal Article↗
PubMed2001

Effects of x-ray spectra on the DQE of a computed radiography system.

The effect of incident x-ray beam quality on the measured detective quantum efficiency (DQE) of a computed radiography system was investigated. The incident x-ray beams used had peak tube potentials of 70, 95, and 120 kVp, were filtered with various thicknesses of a "patient equivalent phantom" (PEP), aluminum, and copper, and provided a consistent exposure to the storage phosphor. For each peak tube potential and filter combination, the one-dimensional modulation transfer function and noise power spectrum were measured and the square of the incident signal-to-noise ratio was estimated. The spatial frequency dependent DQE was calculated from these data. The DQE was integrated to provide an overall estimate of the efficiency and frequency response of the computed radiography system for the various x-ray beams. There was found to be a wide range of integral DQE (IDQE) values for the peak tube potential and filter combinations used. For example, the IDQE ranged from 3.0 to 0.9 mm(-2) using the peak tube potential and filter combinations 70 kVp with 5.1 cm PEP and 120 kVp with 30.3 cm PEP, respectively. Finally, peak tube potential and filter combinations 70 kVp with 10.2 cm PEP and 120 kVp with 20.2 cm PEP were chosen as standard x-ray beams that will be used at our facility to measure the DQE of digital radiographic imaging systems for evaluation and acceptance testing.

Biophysical Phenomena↗
PubMed2004

Quantum-implementable selective reconstruction of high-resolution images.

This paper, written for interdisciplinary audience, presents computational image reconstruction implementable by quantum optics. The input-triggered selection of a high-resolution image among many stored ones, and its reconstruction if the input is occluded or noisy, has been successfully simulated. The original algorithm, based on the Hopfield associative neural net, was transformed in order to enable its quantum-wave implementation based on holography. The main limitations of the classical Hopfield net are much reduced with the simulated new quantum-optical implementation.

Journal Article↗
PubMed1998

Computational site-directed mutagenesis of haloalkane dehalogenase in position 172.

The application of molecular modelling and quantum-chemistry calculations for the 'computational site-directed mutagenesis' of haloalkane dehalogenase is described here. The exhaustive set of single point mutants of haloalkane dehalogenase in position 172 was constructed by homology modelling. The ability of substituting residues to stabilize the halide ion formed during the dehalogenation reaction in the enzyme active site was probed by quantum-chemical calculations. A simplified modelling procedure was adopted to obtain informative results on the potential activity of mutant proteins in a sufficiently short period of time, which, in the future, could be applicable for making bona fide predictions of mutants' activity prior to their preparation in the laboratory. The reaction pathways for the carbon-halide bond cleavage were calculated using microscopic models of wild type and mutant proteins. The theoretical parameters derived from the calculation, i.e. relative energies and selected atomic charges of educt, product and transition state structures, were statistically correlated with experimentally determined activities. The charge difference of educt and product on the halide-stabilizing hydrogen atom of residue 172 was the best parameter to distinguish protein variants with high activity from mutant proteins displaying a low activity. All mutants with significant activity in the experiment were found to have this parameter one order of magnitude higher than mutants with low activity. The results obtained are discussed in the light of the practical application of this methodology for the prediction of potentially active protein variants. Further automation of the modelling procedure is suggested for combinatorial screening of the large number of protein variants. Coupling of the dehalogenation reaction with hydrogenation of the halide ion formed during the reaction in the enzyme active site was proposed as a possible way to improve the catalytic activity of the haloalkane dehalogenase of Xanthobacter autotrophicus GJ10.

Amino Acid Substitution↗
PubMed2004

Resonance Raman contribution to the D band of carbon materials: modeling defects with quantum chemistry.

Polycyclic aromatic hydrocarbons (PAHs) are employed to model the Raman features that are generally associated with sp(2) nanostructures in carbon materials or with disorder and defects in graphitic materials. To this end molecular parameters (geometry changes upon electronic excitation, vibrational normal modes, and displacement parameters) are computed with semiempirical quantum-chemical methods for a series of PAHs ranging from 6 to 384 carbon atoms, and Raman intensities are evaluated according to Albrecht's formalism restricted to the A term. The computed preresonance and resonance Raman intensities are compared with available experimental data for hexa-peri-hexabenzocoronene and for pyrene. For the latter compound, simulations carried out at semiempirical and ab initio levels of theory are shown to be of comparable quality. Finally, the collection of displacement parameters computed for the sample of conjugated molecules is used to model the effect of disorder and defects in the Raman response of a carbon material containing sp(2) islands. It is shown that the computed D-band frequency dispersion, with respect to excitation wavelength, reproduces closely the experimental data measured for sp(2) hybridized carbon materials.

Journal Article↗
PubMed2004

Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: a TD-DFT quantum mechanical study.

Here we present the first computations of fluorescence spectra in aqueous solution at an accurate quantum mechanical level. From a methodological point of view, our study shows that by only taking into account both bulk effects and explicit solvent molecules it is possible to reproduce solvent effects on the energy and the intensities of the electronic spectra, especially for what concerns pi/pi* transition. The computed absorption and fluorescence spectra are in a good agreement with the available experimental results. The energy ordering between the lowest energy n-pi* and the pi/pi* transitions in uracil strongly depends on the nature of the embedding medium. The geometry of the first solvation shell is remarkably sensitive to the specific electronic state, suggesting that solvent degrees of freedom can act as S1/S2 coupling modes.

Gases↗
PubMed2007

Molecular constants of aluminum monohalides: caveats for computations of simple inorganic molecules.

Quantum chemical calculations have become an everyday tool in chemistry. There are commercial program packages and downloadable basis sets for most needs. However, many chemists rarely go beyond the routine use of these programs, rarely, if ever, checking the original references for basis sets. In this letter, we point out some of the pitfalls of such an approach. Structural parameters of the aluminum-monohalides, AlF, AlCl, AlBr, and AlI, have been calculated using the Gaussian 03 program package and different basis set combinations.

Letter↗
PubMed2004

Dissipation and tunneling in quantum Hall bilayers.

We discuss the interplay between transport and intrinsic dissipation in quantum Hall bilayers, within the framework of a simple thought experiment. We compute, for the first time, quantum corrections to the semiclassical dynamics of this system. This allows us to reinterpret tunneling measurements on these systems. We find a strong peak in the zero-temperature tunneling current that arises from the decay of Josephson-like oscillations into incoherent charge fluctuations. In the presence of an in-plane field, resonances in the tunneling current develop an asymmetric line shape.

Journal Article↗
PubMed2005

Reduced electron relaxation rate in multielectron quantum dots.

We use a configuration-interaction approach and the Fermi golden rule to investigate electron-phonon interaction in multielectron quantum dots. Lifetimes are computed in the low-density, highly correlated regime. We report numerical evidence that electron-electron interaction generally leads to reduced decay rates of excited electronic states in weakly confined quantum dots, where carrier relaxation is dominated by the interaction with longitudinal acoustic phonons.

Journal Article↗
PubMed2006

Time dependent quantum dynamics study of the O++H2(v=0,j=0)-->OH++H ion-molecule reaction and isotopic variants (D2,HD).

The time dependent real wave packet method using the helicity decoupling approximation was used to calculate the cross section evolution with collision energy (excitation function) of the O++H2(v=0,j=0)-->OH++H reaction and its isotopic variants with D2 and HD, using the best available ab initio analytical potential energy surface. The comparison of the calculated excitation functions with exact quantum results and experimental data showed that the present quantum dynamics approach is a very useful tool for the study of the selected and related systems, in a quite wide collision energy interval (approximately 0.0-1.1 eV), involving a much lower computational cost than the quantum exact methods and without a significant loss of accuracy in the cross sections.

Journal Article↗
PubMed1995

Fluorescent styryl dyes as probes for Na,K-ATPase reaction mechanism: significance of the charge of the hydrophilic moiety of RH dyes.

The fluorescence responses of a series of potential-sensitive styryl-based dyes (either zwitterionic RH160, RH421, di-4-ANEPPS, or positively charged RH795, RH414, RH461) to phosphorylation of Na,K-ATPase from ATP or inorganic phosphate, and ouabain binding to phospho- or dephosphoforms, have been characterized and compared in broken membrane preparations of the enzyme. Zwitterionic dyes were more sensitive to molecular events in the Na,K-ATPase reaction cycle than positively charged dyes, but the net charge did not affect the sensitivity of the dyes to a transmembrane electric field. The major part of the response of the zwitterionic dyes to formation of phosphoenzymes was due to a change in the quantum yield of fluorescence. Computer modeling of dyes with identical chromophore structure, and experimental characterization of their optical properties in bulk solvents, revealed two general trends: (1) the absorption maximum of the zwitterionic dye was blue-shifted with respect to the positively charged dye; (2) the quantum yield of the zwitterionic dye was higher and the fluorescence lifetime was longer than that for the positively charged dye. Spectral properties of the dyes in the membrane depended on the presence of Na,K-ATPase. We suggest, that (1) electrostatic interactions between the enzyme and the hydrophilic headgroup of the dye by changing the charge of hydrophilic moiety and thus modifying the net charge of the dye molecule cause both the spectral shifts and the changes in the quantum yield, and (2) interactions between the styryl dyes and the Na,K-ATPase depend on the conformational state of the enzyme.

Animals↗
PubMed1992

Computer-aided radiopharmaceutical design.

The ultimate goal of a QSAR analysis is prediction, which depends on the elaboration of the most appropriate set of molecular descriptors. As such, molecular description is the nucleus of QSAR and in the absence of exhaustive molecular description, rational drug design may be greatly impeded. As previously discussed, computational methods such as quantum mechanics and molecular mechanics provide molecular description at a fundamental level which then enhances the descriptive capability and predictive power of a QSAR analysis. In recognition of these capabilities, semi-empirical molecular orbital methods and molecular mechanics now have been incorporated into or interphased with QSAR programs. Such integrated packages are being successfully used in computer-aided molecular modeling. Computer-aided molecular modeling can provide the three-dimensional structure of a molecule, its chemical and physical characteristics, comparisons of structures of different molecules, and visualization of complexes formed between them. From the foregoing, predictions may be made about how related new molecules may function. Thus, the combination of quantum and/or molecular mechanics and QSAR provides a formidable weapon in the chemist's armamentarium. The molecular modeling approaches are certainly more practical to use than physicochemical methods. They also provide electronic and thermodynamic data that are not available from x-ray crystallographic data. Of course, these techniques are not confined to radiopharmaceutical development and they also could aid in the development of contrast agents for radiography or magnetic resonance imaging. We believe that as computational resources and capabilities increase over the next decade, computer-aided drug design will become a standard procedure in all drug development laboratories.

Binding Sites↗
PubMed2002

Experimental realization of the quantum universal NOT gate.

In classical computation, a 'bit' of information can be flipped (that is, changed in value from zero to one and vice versa) using a logical NOT gate; but the quantum analogue of this process is much more complicated. A quantum bit (qubit) can exist simultaneously in a superposition of two logical states with complex amplitudes, and it is impossible to find a universal transformation that would flip the original superposed state into a perpendicular state for all values of the amplitudes. But although perfect flipping of a qubit prepared in an arbitrary state (a universal NOT operation) is prohibited by the rules of quantum mechanics, there exists an optimal approximation to this procedure. Here we report the experimental realization of a universal quantum machine that performs the best possible approximation to the universal NOT transformation. The system adopted was an optical parametric amplifier of entangled photon states, which also enabled us to investigate universal quantum cloning.

Journal Article↗
PubMed1978

Three-dimensional molecular illustrations II: Isoelectrostatic energy contour spheres of influence applied to narcotic molecules.

A computer-generated method using quantum mechanics was applied to the calculation and subsequent plotting of nonperspective three-dimensional illustrations of molecules in vacuo. The purpose was to generate isoelectrostatic energy contour spheres for larger molecules and current drugs. The molecules chosen, morphine, meperidine, and alphaprodine, possess similar pharmacological properties. Minor configurational manipulation of meperidine and alphaprodine molecules was made to approximate the spatial configuration of the rigid morphine molecule so that direct comparisons were possible. Common areas of reactivity, potential energy minima, net atomic charges, spatial regions, and near neighbor influences are considered.

Computers↗
PubMed2006

Enhancement of spin coherence using Q-factor engineering in semiconductor microdisc lasers.

Semiconductor microcavities offer unique means of controlling light-matter interactions in confined geometries, resulting in a wide range of applications in optical communications and inspiring proposals for quantum information processing and computational schemes. Studies of spin dynamics in microcavities, a new and promising research field, have revealed effects such as polarization beats, stimulated spin scattering and giant Faraday rotation. Here, we study the electron spin dynamics in optically pumped GaAs microdisc lasers with quantum wells and interface-fluctuation quantum dots in the active region. In particular, we examine how the electron spin dynamics are modified by the stimulated emission in the discs, and observe an enhancement of the spin-coherence time when the optical excitation is in resonance with a high-quality (Q approximately 5,000) lasing mode. This resonant enhancement, contrary to expectations from the observed trend in the carrier-recombination time, is then manipulated by altering the cavity design and dimensions. In analogy with devices based on excitonic coherence, this ability to engineer coherent interactions between electron spins and photons may provide new pathways towards spin-dependent quantum optoelectronics.

Biomedical Engineering↗
PubMed2003

Ab initio and DFT modelling of complex materials: towards the understanding of electronic and magnetic properties of polyoxometalates.

In this review we summarise the quantum chemistry studies carried out by several groups over the last ten years on polyoxometalates, or polyoxoanions. This is an immense family of compounds made up of transition metal ions in their highest oxidation state and oxo ligands. The continuous progress of computers in general, and quantum chemistry software in particular, has enabled a number of topics in polyoxometalate chemistry to be studied from the electronic structure of the most representative polyoxometalate, the so-called Keggin anion, to the factors governing the inclusion complexes and the magnetism in reduced complexes.

Journal Article↗
PubMed2001

Probabilistic quantum memories.

Typical address-oriented computer memories cannot recognize incomplete or noisy information. Associative (content-addressable) memories solve this problem but suffer from severe capacity shortages. I propose a model of a quantum memory that solves both problems. The storage capacity is exponential in the number of qbits and thus optimal. The retrieval mechanism for incomplete or noisy inputs is probabilistic, with postselection of the measurement result. The output is determined by a probability distribution on the memory which is peaked around the stored patterns closest in Hamming distance to the input.

Journal Article↗