TY - JOUR. T1 - Ab initio quantum mechanical/molecular mechanical molecular dynamics simulation of enzyme catalysis. T2 - The case of histone lysine methyltransferase SET7/9. AU - Wang, Shenglong. AU - Hu, Po. AU - Zhang, Yingkai. PY - 2007/4/12. Y1 - 2007/4/12. N2 - To elucidate enzyme catalysis through computer simulation, a prerequisite is to reliably compute free energy barriers for both enzyme and solution reactions. By employing on-the-fly Born-Oppenheimer molecular dynamics simulations with the ab initio quantum mechanical/molecular mechanical approach and the umbrella sampling method, we have determined free energy profiles for the methyl-transfer reaction catalyzed by the histone lysine methyltransferase SET7/9 and its corresponding uncatalyzed reaction in aqueous solution, respectively. Our calculated activation free energy barrier for the enzyme catalyzed reaction is 22.5 kcal/mol, which agrees very well with the experimental value of 20.9 kcal/mol. The difference in potential of mean ...

Molecular dynamics studies have been performed on the zwitterionic form of the dipeptide glycine-alanine in water, with focus oil the solvation and electrostatic properties using a range of theoretical methods, from purely classical force fields, through mixed quantum mechanical/molecular mechanical simulations, to fully quantum mechanical Car-Parrinello calculations. The results of these studies show that the solvation pattern is similar for all methods used for most atoms in the dipeptide, but call differ substantially for some groups; namely the carboxy and aminoterminii, and the backbone amid NH group. This might have implications in other theoretical studies of peptides and proteins, with charged -NH3+ and -CO2- side chains solvated in water. Hybrid quantum mechanical/molecular mechanical simulations successfully reproduce the solvation patterns from the fully quantum mechanical simulations (PACS numbers: 87.14.Ee, 87.15.Aa, 87.15.He. 71.15.Pd). ...

Ornithine cyclodeaminase (OCD) is an NAD+-dependent deaminase that is found in bacterial species such as Pseudomonas putida. Importantly, it catalyzes the direct conversion of the amino acid L-ornithine to L-proline. Using molecular dynamics (MD) and a hybrid quantum mechanics/molecular mechanics (QM/MM) method in the ONIOM formalism, the catalytic mechanism of OCD has been examined. The rate limiting step is calculated to be the initial step in the overall mechanism: hydride transfer from the L-ornithines Cα-H group to the NAD+ cofactor with concomitant formation of a Cα=NH2+ Schiff base with a barrier of 90.6 kJ mol−1. Importantly, no water is observed within the active site during the MD simulations suitably positioned to hydrolyze the Cα=NH2+ intermediate to form the corresponding carbonyl. Instead, the reaction proceeds via a non-hydrolytic mechanism involving direct nucleophilic attack of the δ-amine at the Cα-position. This is then followed by cleavage and loss of the α-NH2 group to give

Calculations have been performed on the entire Fe(Schiff base) · cdHO system using the QM/MM ONIOM (DFT : AMBER) method implemented in Gaussian 09 [29]. The charges and protonation states of all titrable amino acids were automatically assigned using the interface provided by the UCSF Chimera package [30] with the exception of the iron-chelating histidine His20, which was manually set to be consistent with the coordination rules of the metal. Visual inspection was subsequently performed. The total charge of the system is −8 or −7 depending on the oxidation state of the iron. It can be divided by −10 for the isolated protein and +2 or +3 for the inorganic complex. The QM part in the QM/MM partition has a charge +1 in the Fe(II) species and +2 for the Fe(III) ones.. One of the main objectives of this work is to determine whether the experimental structure corresponds to a plausible electronic structure of the metal centre in a resting state configuration or not. Thus, we are interested in ...

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Electronic spectra of guanine in the gas phase and in water were studied by quantum mechanical/molecular mechanical (QM/MM) methods. Geometries for the excited-state calculations were extracted from ground-state molecular dynamics (MD) simulations using the self-consistent-charge density functional tight binding (SCC-DFTB) method for the QM region and the TIP3P force field for the water environment. Theoretical absorption spectra were generated from excitation energies and oscillator strengths calculated for 50 to 500 MD snapshots of guanine in the gas phase (QM) and in solution (QM/MM). The excited-state calculations used time-dependent density functional theory (TDDFT) and the DFT-based multireference configuration interaction (DFT/MRCI) method of Grimme and Waletzke, in combination with two basis sets. Our investigation covered keto-N7H and keto-N9H guanine, with particular focus on solvent effects in the low-energy spectrum of the keto-N9H tautomer. When compared with the vertical excitation ...

The research is oriented toward the Density Functional Theory (DFT) based dissection of catalytic mechanism (transition state and possible intermediate structures) of proteins containing metallic cofactors, as well as of their synthetic models. Particular interest is devoted to the mechanism of activation of small molecules such as hydrogen (H2) and hydrogen peroxide (H2O2). The former activity is performed by hydrogenases (Fe-Fe and Ni-Fe, according to the different ions being in the cofactor) whereas the latter is carried out by vanadium haloperoxidase (VHPO). Quantum Mechanics (QM) tools and hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) represent a valid resource to elucidate possible speciation forms in solution of synthetic models of enzymes, permit rationalization at molecular level of experimentally observed lower activity of synthetic models with respect to the natural bio-system. Furthermore they can help in showing alternative routes for catalytic productions and in elucidating ...

The research is oriented toward the Density Functional Theory (DFT) based dissection of catalytic mechanism (transition state and possible intermediate structures) of proteins containing metallic cofactors, as well as of their synthetic models. Particular interest is devoted to the mechanism of activation of small molecules such as hydrogen (H2) and hydrogen peroxide (H2O2). The former activity is performed by hydrogenases (Fe-Fe and Ni-Fe, according to the different ions being in the cofactor) whereas the latter is carried out by vanadium haloperoxidase (VHPO). Quantum Mechanics (QM) tools and hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) represent a valid resource to elucidate possible speciation forms in solution of synthetic models of enzymes, permit rationalization at molecular level of experimentally observed lower activity of synthetic models with respect to the natural bio-system. Furthermore they can help in showing alternative routes for catalytic productions and in elucidating ...

Polymer quantum systems are mechanical models quantized similarly as loop quantum gravity. It is actually in quantizing gravity that the polymer term holds proper as the quantum geometry excitations yield a reminiscent of a polymer material. In such an approach both non-singular cosmological models and a microscopic basis for the entropy of some black holes have arisen. Also important physical questions for these systems involve thermodynamics. With this motivation, in this work, we study the statistical thermodynamics of two one dimensional polymer quantum systems: an ensemble of oscillators that describe a solid and a bunch of non-interacting particles in a box, which thus form an ideal gas. We first study the spectra of these polymer systems. It turns out useful for the analysis to consider the length scale required by the quantization and which we shall refer to as polymer length. The dynamics of the polymer oscillator can be given the form of that for the standard quantum pendulum. ...

Recent devices, using hundreds of superconducting quantum bits, claim to perform quantum computing. However, it is not an easy task to determine and quantify the degree of quantum coherence and control used by these devices. Namely, it is a difficult task to know with certainty whether or not a given device (e.g., the D-Wave One or D-Wave Two) is a quantum computer. Such a verification of quantum computing would be more accessible if we already had some kind of working quantum computer, to be able to compare the outputs of these various computing devices. Moreover, the verification process itself could strongly depend on whether the tested device is a standard (gate-based) or, e.g., an adiabatic quantum computer. Here we do not propose a technical solution to this quantum-computing

Filling the lowest quantum state of the conduction band (CB) of colloidal nanocrystals with a single electron, which is analogous to the filling the lowest unoccupied molecular orbital (LUMO) in a molecule with a single electron, has attracted much attention due to the possibility of harnessing the electron spin for potential spin-based applications. The quantized energy levels of the artificial atom, in principle, make it possible for a nanocrystal to be filled with an electron if the Fermi-energy level is optimally tuned during the nanocrystal growth. Here, we report the singly occupied quantum state (SOQS) and doubly occupied quantum state (DOQS) of a colloidal nanocrystal in steady state under ambient conditions. The number of electrons occupying the lowest quantum state can be controlled to be zero, one (unpaired) and two (paired) depending on the nanocrystal growth time via changing the stoichiometry of the nanocrystal. Electron paramagnetic resonance spectroscopy (EPR) proved the ...

This is the draft version of a textbook, which aims to introduce the quantum information science viewpoints on condensed matter physics to graduate students in physics (or interested researchers). We keep the writing in a self-consistent way, requiring minimum background in quantum information science. Basic knowledge in undergraduate quantum physics and condensed matter physics is assumed. We start slowly from the basic ideas in quantum information theory, but wish to eventually bring the readers to the frontiers of research in condensed matter physics, including topological phases of matter, tensor networks, and symmetry-protected topological phases ...

The reaction of the potential anticancer drug kiteplatin, cis-[PtCl2(cis-1,4-DACH)], with oligomers of single- and double-stranded DNA ranging from 2 to 12 base pairs in length was performed as a model for DNA interaction. The potential for conformational flexibility of single-stranded adducts was examined with density functional theory (DFT) and compared with data from 1H-NMR 1D and 2D spectroscopy. This indicates the presence of multiple conformations of an adduct with d(GpG), but only one form of the adduct with d(TGGT). The importance of a suitable theoretical model, and in particular basis set, in reproducing experimental data is demonstrated. The DFT theoretical model was extended to platinated base pair step (GG/CC), allowing a comparison to the related compounds cisplatin and oxaliplatin. Adducts of kiteplatin with larger fragments of double-stranded DNA, including tetramer, octamer, and dodecamer, were studied theoretically using hybrid quantum mechanics/molecular mechanics methods. ...

The hemoprotein myoglobin is a model system for the study of protein dynamics. We used time-resolved serial femtosecond crystallography at an x-ray free-electron laser to resolve the ultrafast structural changes in the carbonmonoxy myoglobin complex upon photolysis of the Fe-CO bond. Structural changes appear throughout the protein within 500 femtoseconds, with the C, F, and H helices moving away from the heme cofactor and the E and A helices moving toward it. These collective movements are predicted by hybrid quantum mechanics/molecular mechanics simulations. Together with the observed oscillations of residues contacting the heme, our calculations support the prediction that an immediate collective response of the protein occurs upon ligand dissociation, as a result of heme vibrational modes coupling to global modes of the protein ...

Feb 4, 2020: In a measurement process, a quantum system is subject to an unavoidable back-action due to the quantum fluctuations of the detector. As a consequence, the system evolves along stochastic quantum trajectories. This features can be used as a tool to engineer and control quantum states, e.g. via feedback mechanisms, as well as to access new properties of open quantum systems. This is possible in actual experiments thanks to the degree of control of some quantum systems. In this talk, I present two application of quantum measurement. First, I will discuss the thermodynamics, i.e. the energy and information exchange, of a qubit coupled to a quantum detector [1]. In particular, I will show how information gained by tracking single quantum trajectories of the qubit can be converted into work using quantum coherent feedback. I show that quantum backaction can lead to a loss of information in imperfect measurements in a superconducting circuit. As a second example, I will show that a time-dependent

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave functions periodic images using "ChElPG" atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect to the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of ...

TY - JOUR. T1 - Density functional theory studies of chloroethene adsorption on zerovalent lron. AU - Lim, Dong Hee. AU - Lastoskie, Christian M.. AU - Soon, Aloysius. AU - Becker, Udo. PY - 2009/2/15. Y1 - 2009/2/15. N2 - Adsorption of perchloroethene (PCE), trichloroethene (TCE), and cis-dichloroethene (cis-DCE) on zerovalentiron is investigated using density functional theory (DFT) to evaluate hypotheses concerning the relative reactivity of these compounds on zerovalent iron. Four different chloroethene adsorption modes on the Fe(110) surface were studied using periodic DFT and the generalized gradient approximation (GGA). Of the adsorption sites examined, the atop site, where the chloroethene C=C bond straddles a surface iron atom, was the most energetically favorable site for the adsorption of all three chloroethenes. Electronic structure and property analyses provide an indication of the extent of sp 2-sp 3 hybridization. The strong hybridization of the π-bonding orbital between the ...

A randomized controlled trial was set up to test the hypothesis that the fertilization rate of oocytes after intracytoplasmic sperm injection (ICSI) is higher after immobilization of the spermatozoa with the Fertilase-laser system technology than after immobilization of the spermatozoa with the conventional mechanical method. Metaphase II oocytes were injected with spermatozoa that were immobilized with the conventional mechanical method (group A, n=177) or with spermatozoa that were immobilized with the Fertilase-laser system technology (group B, n=179). The fertilization rate per successfully injected oocyte was comparable in group A (62.6%; 92/147) and in group B (56.3%; 89/158)(p=0.3). No difference could be observed in fertilization rates of oocytes injected with spermatozoa that were immobilized with the Fertilase-laser system technology compared to spermatozoa immobilized with the conventional mechanical method ...

In the present study, the binding free energy of some classical inhibitors (DMT, DNP, GNT, HUP, THA) with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation (FEP) method based on hybrid quantum mechanics and molecular mechanics (QM/MM) potentials. The results highlight the key role of the van der Waals interaction for the inhibition process, since the contribution of this term to the binding free energy is almost as decisive as the electrostatic one. The analysis of the geometrical parameters and the interaction energy per residue along the QM/MM molecular dynamics (MD) simulations highlights the most relevant interactions in the different AChE-ligand systems, showing that the charged residues with a more prominent contribution to the interaction energy are Asp72 and Glu199, although the relative importance depends on the molecular size of the ligand ...

Groundbreaking approach could impact fields from cryptography to materials science. In an important first for a promising new technology, scientists have used a quantum computer to calculate the precise energy of molecular hydrogen. This groundbreaking approach to molecular simulations could have profound implications not just for quantum chemistry, but also for a range of fields from cryptography to materials science.. "One of the most important problems for many theoretical chemists is how to execute exact simulations of chemical systems," says author Alán Aspuru-Guzik, assistant professor of chemistry and chemical biology at Harvard University. "This is the first time that a quantum computer has been built to provide these precise calculations.". The work, described this week in Nature Chemistry, comes from a partnership between Aspuru-Guziks team of theoretical chemists at Harvard and a group of experimental physicists led by Andrew White at the University of Queensland in Brisbane, ...

Quantum chemical calculations on the geometrical, conformational, spectroscopic (FTIR, FT-Raman) analysis and NLO activity of milrinone [5-cyano-2-methyl-(3,4-bipyridin)-6(1h)-one] by using hartree-fock and density functional methods

Accurate and efficient control of quantum systems is one of the central challenges for quantum information processing. Current state-of-the-art experiments rarely go beyond 10 qubits and in most cases demonstrate only limited control. Here we demonstrate control of a 12-qubit system, and show that the system can be employed as a quantum processor to optimize its own control sequence by using measurement-based feedback control (MQFC). The final product is a control sequence for a complex 12-qubit task: preparation of a 12-coherent state. The control sequence is about 10% more accurate than the one generated by the standard (classical) technique, showing that MQFC can correct for unknown imperfections. Apart from demonstrating a high level of control over a relatively large system, our results show that even at the 12-qubit level, a quantum processor can be a useful lab instrument. As an extension of our work, we propose a method for combining the MQFC technique with a twirling protocol, to optimize the

Use of Genetic Algorithm for Quantum Information Processing by NMR V.S. Manu and Anil Kumar Centre for quantum Information and Quantum Computing Department of Physics and NMR Research Centre Indian Institute of Science, Bangalore-560012. The Genetic Algorithm. John Holland. Slideshow 6634576 by kalia-delacruz

DFT and Quantum Chemical Studies for Heterocyclic Compounds, 978-3-659-21601-5, 9783659216015, 3659216011, Inorganic chemistry , The study of corrosion processes and their inhibition by organic inhibitors is a very active field of research. The presence of nitrogen, oxygen, phosphorous and sulphur in the organic molecules has a major effect on the inhibition efficiency and consequently on the phenomenon of adsorption on some metals surface. A great number of heterocyclic compounds were found to be excellent inhibitors of copper and steel corrosion. The inhibition effect mainly depends on some physicochemical and electronic properties of the organic inhibitor which relate to its functional groups, steric effects, electronic density of donor atoms, and orbital character of donating electrons. DFT Quantum chemical methods have already proven to be very useful in determining the molecular structure as well as elucidating the electronic structure and reactivity. Thus, it has become a common practice to

A series of density functional theory (DFT) and quantum mechanics/molecular mechanics (QM/MM) calculations are used to investigate the binding of platinum and ruthenium anticancer drugs to DNA. The qualitative and quantitative features of Beckes half-and-half (BHandH) functional for calculating geometries, binding energies and harmonic frequencies of non- covalently bound systems are tested and the intermolecular interactions are characterised and quantified using the QTAIM electron densities. Application of this DFT-QTAIM approach to complexes of the type (n6-arene)Ru(en)(nucleobase) 2+ shows a clear preference for binding at guanine over any other base both in gas phase and in aqueous solution, a trend explained on the basis of QTAIM and molecular orbital data. Key parameters of the QM/MM methodology within the ONIOM scheme and efficient geometry optimisation strategies are examined for applications involving DNA oligonucleotides. Calculations on cis- Pt(NH3)2 2+ (cisplatin) bound to ...

In this talk, we present our recent development of a rigorous framework which is based on the Feynman-Venron path integral formalism for open quantum systems. By resorting on quantum fields to describe the quantum excitation dynamics and taking the classical limit for the molecular degrees of freedom, we are able to analytically perform the path integral over the heat-bath and olecular vibrations. As a result, the matrix elements of the density matrix are described by an effective field theory for the quantum degrees of freedom only, and can be computed in perturbation theory, using appropriate Feynman rules. Extension to non-perturbative approximative approaches is alsodiscussed. As an illustrative example, we will apply this approach to study quantum transport and de-coherence in a simple model for an organic conjugate polymer.. ...

Löwdin appeared on the "scene" when quantum chemistry had already a very rich history and with his work as well as his initiatives gave it a further dynamism. Rather than reiterate some of the landmarks of the history of quantum chemistry prior to Löwdin, which are more or less well known to the readers of this journal, we would like to present these developments in a different manner. The following reflects ways historians approach their subject matter and, more specifically, our own approach, which attempts to articulate a framework where the history of quantum chemistry can be narrated not in a strict chronological order.[5] It appears that a host of interesting developments concerning the development of quantum chemistry-a classic case of an "in-between" discipline-can be narrated through six interrelated clusters of issues that manifest the particularities of its evolving (re)articulations with chemistry, physics, mathematics, and biology, as well as its institutional positioning. We, ...

The path integral formulation of time-dependent quantum mechanics provides the ideal framework for rigorous quantum-classical or quantum-semiclassical treatments, as the spatially localized, trajectory-like nature of the quantum paths circumvents the need for mean-field-type assumptions. However, the number of system paths grows exponentially with the number of propagation steps. In addition, each path of the quantum system generally gives rise to a distinct classical solvent trajectory. This exponential proliferation of trajectories with propagation time is the quantum-classical manifestation of time nonlocality, familiar from influence functional approaches. A quantum-classical path integral (QCPI) methodology has been developed. The starting point is the identification of two components in the effects induced on a quantum system by a polyatomic environment. The first, classical decoherence mechanism dominates completely at high temperature/low-frequency solvents and/or when the ...

The emergence of quantum computers has brought an unprecedented opportunity for quantum algorithm development and applications in quantum chemistry, quantum simulation, machine learning, cryptography, etc. On universal quantum computers, quantum algorithms can offer exponential speed-ups compared with conventional approaches, yet with significant hardware and algorithmic challenges remaining. Since noisy, small-to-intermediate scale quantum computers (NISQ) are around the corner, it is now critical to innovate quantum algorithms for such devices. One example, "compiler" development, will require innovation that bridges quantum physics, statistics, applied mathematics, and hardware and software design. The compiler is comprised of algorithms that assemble possible physical realizations of a logical operator acting on physical qubits, and then use the error characteristics of qubits (ion or superconducting circuits) to optimize the choice of realization for this architecture. Quantum computing is ...

A new study from Yale University shows that scientists can create and control a large quantum mechanical system built on photons, suggesting that they might be able to expand the role of photons in quantum information systems.. Light might be able to play a bigger, more versatile role in the future of quantum computing, according to new research by Yale University scientists.. A team of Yale physicists has coaxed an unprecedented number of light particles, or photons, to behave quantum mechanically, or to assume more than one state simultaneously, such as "alive" and "dead." In this case, the light is in the form of trapped microwave photons. Control over a greater number of photons - more than 100 in this case - raises the possibility that such states of light could play the part of several quantum bits (qubits), the building blocks typically found in a quantum computer. This could potentially minimize the physical scale and cost of building one.. The quantum computer, a still embryonic ...

Quantum computers, although not yet available on the market, will revolutionise the future of information processing. Already now, quantum computers of special purpose, i.e., quantum simulators, are within reach. The physics of ultracold atoms, ions, and molecules offers unprecedented possibilities of control of quantum many systems, and novel possibilities of applications for quantum information and quantum metrology. Particularly fascinating is the possibility of using ultracold atoms in lattices to simulate condensed matter or even high energy physics. This book provides a comprehensive overview of ultracold lattice gases as quantum simulators, an interdisciplinary field involving atomic, molecular, and optical physics; quantum optics; quantum information; and condensed matter and high energy physics. It includes some introductory chapters on basic concepts and methods, and focuses on the physics of spinor, dipolar, disordered, and frustrated lattice gases, before reviewing in detail artificial

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A quantum computer can solve tasks where a classical computer fails. The question how one can, nevertheless, verify the reliability of a quantum computer was recently answered in an experiment at the University of Vienna. The conclusions are published in the reputed scientific journal Nature Physics.

A method of forming a quantum system comprising computational elements, consisting of an insulated ring of superconductive material, and semi-closed rings, which are used as an interface or input/output facility between the quantum bit and the external world, is disclosed. Faraday induction is used to provide electromagnetic coupling between adjacent computational elements and between the computational elements with interface elements of the quantum system. Therefore the corresponding magnetic flux acts as an information carrier. Ferromagnetic cores are used to improve the magnetic coupling between adjacent elements of the quantum system.

In quantum computing, a quantum algorithm is an algorithm which runs on a realistic model of quantum computation, the most commonly used model being the quantum circuit model of computation.[1][2] A classical (or non-quantum) algorithm is a finite sequence of instructions, or a step-by-step procedure for solving a problem, where each step or instruction can be performed on a classical computer. Similarly, a quantum algorithm is a step-by-step procedure, where each of the steps can be performed on a quantum computer. Although all classical algorithms can also be performed on a quantum computer,[3]:126 the term quantum algorithm is usually used for those algorithms which seem inherently quantum, or use some essential feature of quantum computation such as quantum superposition or quantum entanglement. Problems which are undecidable using classical computers remain undecidable using quantum computers.[4]:127 What makes quantum algorithms interesting is that they might be able to solve some problems ...

Self-testing quantum random number generator. Lunghi et al. Physical Review Letters 114 (2015).. Quantum thermodynamics. Quantum thermodynamics aims at understanding the thermodynamic properties of quantum systems, and hence the interplay between two fundamental theories of physics. Given the strong connection between thermodynamics and the concept of information (e.g. Maxwells demon), it is not surprising to see that concepts and methods of quantum information are relevant in the context of quantum thermodynamics. For instance, based on entanglement theory, a resource theory of quantum thermodynamics was recently developed. From a more practical perspective, these studies are relevant as experiments with quantum systems are attaining regimes in which thermodynamical considerations cannot be ignored, and could potentially be used advantageously.. A fundamental question in this area is to undertand the role played by quantum properties (such as entanglement and coherence) in the context of ...

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Summary We propose to investigate hybrid quantum systems composed of ultracold atoms and ions. The mutual interaction of the cold neutral atoms and the trapped ion offers a wealth of interesting new physical problems. They span from ultracold quantum chemistry over new concepts for quantum information processing to genuine quantum many-body physics. We plan to explore aspects of quantum chemistry with ultracold atoms and ions to obtain a full understanding of the interactions in this hybrid system. We will investigate the regime of low energy collisions and search for Feshbach resonances to tune the interaction strength between atoms and ions. Moreover, we will study collective effects in chemical reactions between a Bose-Einstein condensate and a single ion. Taking advantage of the extraordinary properties of the atom-ion mixture quantum information processing with hybrid systems will be performed. In particular, we plan to realize sympathetic ground state cooling of the ion with a ...

(Phys.org)-A paper published last year by the Centre of Engineered Quantum Systems (EQuS) researchers has been selected for the New Journal of Physics (NJP): Highlights of 2011.

As theorists thought more about theoretical quantum computers, they came up with specific problems that they would be ideal for solving. "The thing that really got the thing moving was in 1994 when a computer scientist called Peter Shor came up with a theoretical algorithm that could be run on a quantum computer if it existed," says Dzurak. Shors algorithm had the potential to solve a problem at the heart of the systems we use to keep our data secure, called public key encryption. This encryption system relies on the fact that conventional computers struggle to figure out the two large prime numbers that have been multiplied together to form another even more enormous number.. Shor figured out that a quantum computer would be great at solving this problem quickly, explains Dzurak. "All of a sudden one could see an application for quantum computers that was something that a conventional computer simply couldnt do in any useful time.". Not surprisingly, Shors realisation that quantum computers ...

We propose a multireference linearized coupled cluster theory using matrix product states (MPSs-LCC) which provides remarkably accurate ground-state energies, at a computational cost that has the same scaling as multireference configuration interaction singles and doubles, for a wide variety of electronic Hamiltonians. These range from first-row dimers at equilibrium and stretched geometries to highly multireference systems such as the chromium dimer and lattice models such as periodic two-dimensional 1-band and 3-band Hubbard models. The MPS-LCC theory shows a speed up of several orders of magnitude over the usual Density Matrix Renormalization Group (DMRG) algorithm while delivering energies in excellent agreement with converged DMRG calculations. Also, in all the benchmark calculations presented here, MPS-LCC outperformed the commonly used multi-reference quantum chemistry methods in some cases giving energies in excess of an order of magnitude more accurate. As a size-extensive method that ...

One of the oldest and most fundamental questions in biochemistry is why the 20 amino acids that support life are all needed, when the original core of 13 would do - and quantum chemistry might have just provided us with the answer.. According to new research, its the extra chemical reactivity of the newer seven amino acids that make them so vital to life, even though they dont add anything different in terms of their spatial structure.. Quantum chemistry is a way of taking some of the principles of quantum mechanics - describing particles according to probabilistic, wave-like properties - and applying them to the way atoms behave in chemical reactions.. The international team of scientists behind the new study used quantum chemistry techniques to compare amino acids found in space (and left here by meteorite fragments) with amino acids supporting life today on Earth.. "The transition from the dead chemistry out there in space to our own biochemistry here today was marked by an increase in ...

One of the oldest and most fundamental questions in biochemistry is why the 20 amino acids that support life are all needed, when the original core of 13 would do - and quantum chemistry might have just provided us with the answer.. According to new research, its the extra chemical reactivity of the newer seven amino acids that make them so vital to life, even though they dont add anything different in terms of their spatial structure.. Quantum chemistry is a way of taking some of the principles of quantum mechanics - describing particles according to probabilistic, wave-like properties - and applying them to the way atoms behave in chemical reactions.. The international team of scientists behind the new study used quantum chemistry techniques to compare amino acids found in space (and left here by meteorite fragments) with amino acids supporting life today on Earth.. "The transition from the dead chemistry out there in space to our own biochemistry here today was marked by an increase in ...

Quantum mechanics/molecular mechanics (QM/MM) calculations were employed so as to determine the most stable structures of protonated forms of Pheophytin-a (Pheo) dianion in DMF. The protonated forms include PheoH and PheoH(2). Electrostatic potential-derived charges (ESP charges) employing the CHelpG scheme were obtained for Pheo(2-) and for possible blue and red forms of PheoH(-) by ROB3LYP methodology using 6-31 G(d) basis. The ESP charges and the most stable structures obtained by QM/MM calculations provide a clue to the probable site of protonation in Pheo(2-) and PheoH(-). A total of 18 different possible structures were investigated. From these calculations, we identify the structures of the blue and red forms of PheoH and PheoH(2). Furthermore, density functional treatment (DFT) along with dielectric ;polarizable continuum model (DPCM) calculations using 6-311+G(2d,2p) basis were done to determine the absolute free energy of reduction of Pheo to PheoH and PheoH2 in DMF. The calculated ...

Receiver operating characteristic (ROC) analysis of nerve messages is described. The hypothesis that quantum fluctuations provide the only limit to the ability of frog ganglion cells to signal luminance change information is examined using ROC analysis. In the context of ROC analysis, the quantum fluctuation hypothesis predicts (a) the detectability of a luminance change signal should rise proportionally to the size of the change, (b) detectability should decrease as the square root of background, an implication of which is the deVries-Rose law, and (c) ROC curves should exhibit a shape particular to underlying Poisson distributions. Each of these predictions is confirmed for the responses of dimming ganglion cells to brief luminance decrements at scotopic levels, but none could have been tested using classical nerve message analysis procedures. ...

The era of quantum computers is one step closer as a result of research published in the current issue of the journal Science. The research team has devised and demonstrated a new way to pack a lot more quantum computing power into a much smaller space and with much greater control than ever before. The research advance, using a 3-dimensional array of atoms in quantum states called quantum bits -- or qubits -- was made by David S. Weiss, professor of physics at Penn State University, and three students on his lab team.

A universal quantum logical gate is one of the key components of the universal quantum computer. It enables any quantum computational algorithm to be easily programmed into the real quantum computer by avoiding the hard-coded pre-determined logical gates that limit the number of different gate types a quantum algorithm can use. For this reason, designing an effective universal quantum gate is one of the major goals in the development of quantum computers. Here we are specifically interested in the design and further optimisation of the universal quantum gates between qubits made of superconducting transmon coupled via a tunable qubit.. ...

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The category-theoretic representation of quantum event structures provides a canonical setting for confronting the fundamental problem of truth valuation in quantum mechanics as exemplified, in particular, by Kochen-Speckers theorem. In the present study, this is realized on the basis of the existence of a categorical adjunction between the category of sheaves of variable local Boolean frames, constituting a topos, and the category of quantum event algebras. We show explicitly that the latter category is equipped with an object of truth values, or classifying object, which constitutes the appropriate tool for assigning truth values to propositions describing the behavior of quantum systems. Effectively, this category-theoretic representation scheme circumvents consistently the semantic ambiguity with respect to truth valuation that is inherent in conventional quantum mechanics by inducing an objective contextual account of truth in the quantum domain of discourse. The philosophical implications ...

The technique, described in the Feb. 23 issue of Physical Review Letters,* was demonstrated in an experiment to partition about 170,000 atoms in an "optical lattice," produced by intersecting laser beams that are seen by the atoms as an array of energy wells arranged like an egg carton. By loading just one atom into each well, for example, scientists can create the initial state of a hypothetical quantum computer using neutral atoms to store and process information.. The atoms first are cooled to form a Bose-Einstein condensate (BEC), a unique form of matter in which all the atoms are in the same quantum state and completely indistinguishable. The optical lattice lasers then are slowly turned on and the BEC undergoes a transformation in which the atoms space out evenly in the lattice. More intense light creates deeper wells until each atom settles into its own lattice well. But during this transition, scientists lose their capability to see and measure key quantum correlations among the ...

In recent years, a close connection between the description of open quantum systems, the input-output formalism of quantum optics, and continuous matrix product states in quantum field theory has been established. So far, however, this connection has not been extended to the condensed-matter context. In this work, we substantially develop further and apply a machinery of continuous matrix product states (cMPS) to perform tomography of transport experiments. We first present an extension of the tomographic possibilities of cMPS by showing that reconstruction schemes do not need to be based on low-order correlation functions only, but also on low-order counting probabilities. We show that fermionic quantum transport settings can be formulated within the cMPS framework. This allows us to present a reconstruction scheme based on the measurement of low-order correlation functions that provides access to quantities that are not directly measurable with present technology. Emblematic examples are ...

Our research in quantum information and foundations spans a range of topics from the abstract to the concrete. On one hand we are working towards a deeper understanding of the puzzling features of quantum theory such as indeterminacy, entanglement and non-locality. On the other, we are exploiting these fundamental ideas for information-processing tasks such as quantum cryptography and quantum computing.. Topics of focus include:. ...

What prompted the project was a seminar talk by a scientist invited to the University of Basel", says Sangouard. "The talk dealt with a complicated aspect of quantum physics, but we were motivated to translate it into a useful method for quantum computers. For me, thats a perfect example of how a conference is not just a means of learning in a passive way but also offers significant opportunities to innovate.". The research was carried out at the University of Basel during an SNSF Professorship - a scheme that has since been replaced by the SNSF Eccellenza Professorial Fellowships - and at the University of Innsbruck, thanks to a mobility grant. Nicolas Sangouard is an associate member of the National Centre of Competence in Research (NCCR) "QSIT - Quantum Science and Technology", an SNSF funding scheme. He also takes part in the project Quantum Internet Alliance, part of the new FET Flagship programme "Quantum Technologies".. Quantum computing. First proposed in the early 1980s, the concept of ...

Today, Matteo Mariantoni at the UC Santa Barbara and pals reveal the first quantum computer with an information processing unit and a separate random access memory.. Their machine is a superconducting device that stores quantum bits or qubits as counter-rotating currents in a circuit (this allows the qubit to be both a 0 and 1 at the same time). These qubits are manipulated using superconducting quantum logic gates, transferred using a quantum bus and stored in separate microwave resonators.. Lets say upfront that the result is not a particularly powerful computer. Mariantoni and co show off their device by demonstrating a couple of simple but unspectacular algorithms but ones that were carefully chosen as the building blocks of more impressive tasks such as error correction and factoring large numbers.. Not that theyve actually done any of those things. Whats impressive, however, is that they soon could since this approach is eminently scalable. ...

The enoyl-ACP reductase enzyme (InhA) from M. tuberculosis is recognized as the primary target of isoniazid (INH), a first-line antibiotic for tuberculosis treatment. To identify the specific interactions of INH-NAD adduct and its derivative adducts in InhA binding pocket, molecular docking calculations and quantum chemical calculations were performed on a set of INH derivative adducts. Reliable binding modes of INH derivative adducts in the InhA pocket were established using the Autodock 3.05 program, which shows a good ability to reproduce the X-ray bound conformation with rmsd of less than 1.0 Å. The interaction energies of the INH-NAD adduct and its derivative adducts with individual amino acids in the InhA binding pocket were computed based on quantum chemical calculations at the MP2/6-31G (d) level. The molecular docking and quantum chemical calculation results reveal that hydrogen bond interactions are the main interactions for adduct binding. To clearly delineate the linear relationship between

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The Symposium is a combination of two interacting conferences: 1. QUANTUM INFORMATION: Statistics, Filtering and ControlThis is a conference geared towards the applications of Quantum Probability in Quantum Information, which will start with a short instructional course on Quantum Stochastics, Quantum Filtering and Quantum Control for younger scientists and non-experts on the 15th of July. 2. QUANTUM PROBABILITY: Noncommutative Analysis and Applications This conference is more on infinite dimensional analysis underlying quantum probability and quantum stochastics, and it is combined with the end-term Workshop of the EU Network on QP and its Applications to Physics, Information and Biology, the topics common to the first conference. The principal mathematical areas included are Operator Algebras and Spaces; CP semigroups and flows and non-commmutative endomorphisms; functional and infinite dimensional analysis; quantum probability and stochastic processes. The conference subject matter falls ...

Institute of Advanced Studies College of Science Quantum Effects in Biological System Workshop 2014 2 to 5 December 2014 Nanyang Technological University, Singapore Following the success of the previous workshops (Lisbon 2009, Harvard 2010, Ulm 2011, Berkeley 2012, Vienna 2013), the next and sixth workshop, QuEBS 2014 will take place in Singapore. The 2014 workshop will cover the most recent developments in this interdisciplinary field and foster exchange of ideas among scientists from different backgrounds and continents. This will be the first QuEBS workshop in Asia, and, by choosing Singapore, we hope to engage the fast-growing scientific community in the area. The scientific program of the workshop will feature a variety of topics including: 1. Intriguing effects of quantum coherence in photosynthesis and other complex biological processes. 2. Novel developments in optical spectroscopy, single molecule technology, quantum dissipation, coherent transport, quantum information, and ...

Researchers have developed a special type of quantum computer, known as a quantum simulator, that is programmed by capturing super-cooled rubidium atoms with lasers and arranging them in a specific order, then allowing quantum mechanics to do the necessary calculations.

Engineering scalable, stable, and robust platforms for a range of functions and applications is another critical step towards practical implementation of quantum technology systems. Design and testing of the quantum functionality at both the component and system level can provide important benchmarks for the practical viability of the proposed technology. There has been considerable progress on quantum technologies, for example, with integrated optics platforms that offer reliable heralded sources of single photons and photon pairs with high emission and coupling efficiency; with on-chip entanglement control; with on-chip quantum memories with low noise and long coherence times; with efficient ion-photon interfaces; with quantum frequency converters; with low-noise integrated photon detectors; and with quantum sensing. However, the engineering of integrated platforms for reliable and efficient systems is still in its infancy. Controls and error correction, through various hardware and software ...

Quantum chemistry is one of the most promising applications for quantum computers. However, to date only the smallest molecular systems have been simulated experimentally by quantum hardware. In this weeks issue, Abhinav Kandala, Antonio Mezzacapo and their colleagues present simulations of larger molecular systems using a variational quantum eigenvalue solver implemented on a superconducting quantum processor. Their variational quantum eigensolver is hardware-efficient, which means that it is optimally implemented on the given architecture. With this approach, they have been able to extend quantum chemical calculations to LiH and BeH2, and have also applied their technique to a problem in quantum magnetism. The errors in the implementation are understood by supporting numerical simulations, and the authors believe that the mitigation of incoherent errors would be an important step towards eventually yielding a simulation of interesting molecular systems on a quantum computer. Cover image: Carl ...

Read "Quantum computing implementations with neutral particles, Quantum Information Processing" on DeepDyve, the largest online rental service for scholarly research with thousands of academic publications available at your fingertips.

Topics: Meeting for the SuperComputer "Ben" at ECT*, Meeting for ERA-pilot QIST, Surface-acoustic-waves nanodevices for quantum information processing, Extended fermionization, Information Transfer in Quantum Chains, Casimir forces between defects in one-dimensional quantum liquids, Dynamics of Entanglement in the Heisenberg Model, Qubit-preserving ion-assisted cooling of atoms in lattices, Interfaces between solid state devices and optical-atomic systems for quantum information purposes, Optimal control for quantum information purposes, NEST-BEC project for quantum information ...

Initial find of insulators begins path to discovery. In 2007, a Hasan-led research team reported the discovery of three-dimensional topological insulators -- a strange breed of insulator with a metallic surface. While three-dimensional topological insulators may have potential for use in next-generation electronics, their properties alone are not ideal for use in quantum computers, Hasan said.. Quantum computers store and process information using the quantum behavior of subatomic particles -- phenomena that occur on the ultrasmall scale and are completely at odds with the world that can be seen by the naked eye, such as the ability of electrons to be in two different places at the same time. Quantum computers could one day enable the manipulation of data at speeds that far exceed todays conventional machines, which are rapidly approaching the fundamental limits of their computing capabilities.. However, efforts to create higher-performing quantum computers have been hampered by the ...

A quantum chemical study of [1,j] sigmatropic proton shifts in polyenyl anions and related conjugated systems has been performed. We found that the Woodward-Hoffmann rules can be applied to understand the stereochemical outcome of these sigmatropic rearrangements, showing that [1,j] sigmatropic proton shift
Mechanistic Aspects of Organic Synthesis

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The last 20 years have seen qualitative leaps in the complexity of chemical reactions that have been studied using theoretical methods. While methodologies for small molecule scattering are still of...

Quantum information processing takes advantage of some strange properties of the quantum world that have been known for more than a century

TY - JOUR. T1 - A new method for direct calculation of total energy of protein. AU - He, Xiao. AU - Zhang, John. PY - 2005. Y1 - 2005. N2 - A new scheme is developed for efficient quantum mechanical calculation of total energy of protein based on a recently developed MFCC (molecular fractionation with conjugate caps) approach. In this scheme, the linear-scaling MFCC method is first applied to calculate total electron density of protein. The computed electron density is then employed for direct numerical integration in density functional theory (DFT) to yield total energy of protein, with the kinetic energy obtained by a proposed ansatz. Numerical studies are carried out to calculate torsional energies of two polypeptides using this approach and the energies are shown to be in good agreement with the corresponding full system DFT calculation.. AB - A new scheme is developed for efficient quantum mechanical calculation of total energy of protein based on a recently developed MFCC (molecular ...

We have recently developed a strategy called Altered Bonds and Iterative Topology Switching (ABITS) to obtain multiple iterative atomic-detail trajectories for biochemical reactions using standard biomacromolecular MM programs. The strategy assumes that the response of the environment to a chemical rearrangement depends more strongly on the structural details of the rearrangement as compared to the intrinsic energetics of the reaction. We are able to generate realistic trajectories for complex biochemical reactions by altering the standard harmonic bond energy term for each bond being formed or cleaved and treating this term as an external bias restraint function. Since the strategy uses MM energy functions, it is orders of magnitude faster than standard Quantum Mechanics/Molecular Mechanics (QM/MM) approaches. Its ability to rapidly explore different postulated mechanisms in 3D atomic detail is ideally suited for computational biochemists to use as a first step before QM/MM calculations, or for ...

Synthesis routes of novel piperidine-containing acetylenes are presented. The new molecules are expected to exhibit plant growth stimulation properties. In particular, the yield in a situation of drought is expected to increase. Our synthesis makes use of the Favorskii reaction between cyclohexanone/piperidone and triple-bond containing alcohols. The structures of the obtained molecules were determined using nuclear magnetic resonance (NMR). The electronic structure and geometries of the molecules were studied theoretically using first-principles calculations based on density functional theory. The calculated geometries agree very well with the experimentally determined ones, and also allow us to determine bond lengths, angles and charge distributions inside the molecules.. ...

Electron transfer and energy transfer play a central role in photo-induced excited state chemical dynamics and are critical for understanding the fundamental processes in photosynthesis. Understanding electron and energy transfer at the molecular level is essential, since they must compete with deactivation processes back to the molecular ground state-- and deactivation releases any captured energies as wasted heat. Modeling electronic relaxation process is very challenging, however, for 2 reasons: i) Obtaining accurate potential energy surfaces (PESs) by solving the electronic Hamiltonian (only) is nontrivial, since all electrons are coupled together, which is essentially a many-body problem. It is even more difficult in the context of photochemistry, where the relevant molecules are typically big; ii) The Born-Oppenheimer Approximation of separating electronic and nuclear motion may be invalid, and thus one has to model nonadiabatic dynamics. This thesis is focused on the first problem above, i.e.

The subject of the present licentiate thesis is density functional theorybased electronic structure calculations of organic thermoelectric materials and novel organic molecules. We used the Car-Parrinello molecular dynamics method in order to investigate the electronic structure of "green energy" and "greenchemistry" compounds.. First, we have investigated the electronic structure of the poly(3,4-ethylene-dioxythiophene) (PEDOT) and its derivatives - the best studied and successfully implemented by industry organic thermoelectric material. Its transparency, low toxicity and high stability in the oxidized state are combined withan ability to produce electrical current when applying a temperature gradient. This makes PEDOT a perfect "organic metal" and a first candidate for organic thermoelectrogenerators - devices that can produce "green energy" from a temperature difference. The average structures found in these quantum dynamical simulations agree well with earlier static electronic structure ...

To take into account polarization effects, the linear interaction energy model with continuum electrostatic solvation (LIECE) is supplemented by the linear-scaling semiempirical quantum mechanical calculation of the intermolecular electrostatic energy (QMLIECE). QMLIECE and LIECE are compared on three enzymes belonging to different classes: the West Nile virus NS3 serine protease (WNV PR), the aspartic protease of the human immunodeficiency virus (HIV-1 PR), and the human cyclin-dependent kinase 2 (CDK2). QMLIECE is superior for 44 peptidic inhibitors of WNV PR because of the different amount of polarization due to the broad range of formal charges of the inhibitors (from 0 to 3). On the other hand, QMLIECE and LIECE show similar accuracy for 24 peptidic inhibitors of HIV-1 PR (20 neutral and 4 with one formal charge) and for 73 CDK2 inhibitors (all neutral). These results indicate that quantum mechanics is essential when the inhibitor/protein complexes have highly variable charge-charge ...

Andrew Davenport admits a DPhil download Introduction to the Theory of Quantum Information in the Department of International Relations at the University of Sussex. His text allows on practicing the p. window of view in IR. 3MB) The First catastrophe of ethylene-mediated sugar: states on Bolivia and Latin American NeostructuralismThe Political Economy of Reconstituted Neoliberalism: databaseTOMATOMICS on Bolivia and Latin American NeostructuralismSpeaker: Jeff WebberBolivia were a functional original tragedy between 2000 and 2005 that began two advisory sites and was the work for Evo Morales automated function to take the linguistic intelligent other computing of presupposition in 2006.

A series of crystal structures of trypsin, containing either an autoproteolytic cleaved peptide fragment or a covalently bound inhibitor, were determined at atomic and ultra-high resolution and subjected to ab initio quantum chemical calculations and multipole refinement. Quantum chemical calculations reproduced the observed active site crystal structure with severe deviations from standard stereochemistry and indicated the protonation state of the catalytic residues. Multipole refinement directly revealed the charge distribution in the active site and proved the validity of the ab initio calculations. The combined results confirmed the catalytic function of the active site residues and the two water molecules acting as the nucleophile and the proton donor. The crystal structures represent snapshots from the reaction pathway, close to a tetrahedral intermediate. The de-acylation of trypsin then occurs in true SN2 fashion. Trypsin revisited: crystallography AT (SUB) atomic resolution and quantum ...

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Researchers have developed a device that uses sound waves to store quantum information and convert it from one form to another inside an integrated chip.

Physicists in Innsbruck have realized the first quantum simulation of lattice gauge theories, building a bridge between high-energy theory and atomic physics. In the journal Nature, Rainer Blatts and Peter Zollers research teams describe how they simulated the creation of elementary particle pairs out of the vacuum by using a quantum computer.

Only in the past year has it become evident that the answer is, as Wilczek puts it, is "clearly yes." When he proposed the idea of time crystals, or spontaneously breaking time translation symmetry, it seemed to be science fiction. Only five years later, however, two labs have successfully synthesized it.. Why is the discovery of time crystals so groundbreaking? Scientifically, the discovery is more than just a little intriguing. When applied to applications in quantum computing, the discovery is even more astounding and immediate.. Powering quantum computers with time crystals could help us create immensely powerful programs, ones that could potentially disrupt finance with advanced financial modeling systems powered by AI, accelerate market research greatly, and optimize a slew of industries and tasks, from city planning to airline scheduling.. But what exactly is a time crystal? First, its important to understand time translation symmetry, a too-long term that describes a not-too-complicated ...

Jülich, 15 December - Scientists from the Jülich Supercomputing Centre have set a new world record. Together with researchers from Wuhan University and the University of Groningen, they successfully simulated a quantum computer with 46 quantum bits - or qubits - for the first time. For their calculations, the scientists used the Jülich supercomputer JUQUEEN as well as the worlds fastest supercomputer Sunway TaihuLight at Chinas National Supercomputing Center in Wuxi.

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Al2O3 and its Supported metal catalysts are widely used in deNO(x), catalysis, but the true nature of the catalytic sites and the structure-activity relationships are Still Unclear. By a set of systematic and comparative calculations, this study investigates the adsorption of NO and NO2, and nitrate formation via the oxidation of NO on Al2O3 and Ga modified Al2O3 surfaces using density functional theory. It is found that NOx, gases (NO and NO2) preferentially adsorb on (110) planes, and are oriented in different Configurations. While NO bonds with the (110) Surfaces through an N-down orientation, the most stable mode of adsorption of NO2 oil the (110) Surfaces is a bidentate configuration, Causing much higher net charge transfer from the Surface and noticeable elongation of the N-O bond. Both the NO and NO2 adsorption and activation are promoted oil the Ga modified Al2O3 (110) Surface. Moreover, the activation energy barrier for nitrate formation via NO oxidation, a process Crucial for the ...

...TORONTO ON - Quantum mechanics is famous for saying that a tree falli...An international team of researchers led by University of Toronto phy...That famous experiment and the 1927 Neils Bohr and Albert Einstein de... Quantum measurement has been the philosophical elephant in the room o...,U,of,T,scientist,leads,international,team,in,quantum,physics,first,,,biological,advanced biology technology,biology laboratory technology,biology device technology,latest biology technology

I am a high school student and I have found the desire to figure out quantum mechanics and electrodynmics, I am currently a sophomore and am learning algebra 2 and trig. I have no previous knowledge of physics, pre calc, calc, or even trig. I understand it seems dumb and or foolish I want to learn physics without learning trig first. I am starting to learn pre calc(self taught) and have started reading a book on the history of quantum mechanics. I am determined to learn and understand what quantum mechanics and electrodynamics are before I graduate. After saying this I would like to hear any suggestions on physics texts books or books that will help me learn ...

Path integrals are mathematical objects that can be considered as generalizations to an infinite number of variables, represented by paths, of usual integrals. They share the algebraic properties of usual integrals, but have new properties from the viewpoint of analysis. They are powerful tools for the study of quantum mechanics, since they emphasize very explicitly the correspondence between classical and quantum mechanics. Physical quantities are expressed as averages over all possible paths but, in the semi-classical limit, the leading contributions come from paths close to classical paths. Thus, path integrals lead to an intuitive understanding of physical quantities in the semi-classical limit, as well as simple calculations of such quantities. This observation can be illustrated with scattering processes, spectral properties, or barrier penetration effects. Even though the formulation of quantum mechanics based on path integrals seems mathematically more complicated than the usual formulation

With all of this said, the question is now: What cant quantum computers do?. This is exactly what Google is curious about and is delving into.. With such extraordinary computing power, a quantum supercomputer could help us solve many issues in math and science.. But such a computer also poses a rather large threat when it comes to cryptography: Any program that uses encryption algorithms to provide safety for its users could theoretically be cracked by a quantum computer. Google posted this article on their blog on July 7th. In it, they express concern over the possible applications quantum computers could have when it comes to data encryption. They also warn that a sufficiently advanced quantum computer, even one created decades from now, would be able to retroactively decrypt information being exchanged today.. Google is experimenting with post-quantum cryptography in their web browser, Chrome. Essentially, post-quantum cryptography is the art of creating cryptographic algorithms that, as of ...

The first quantum computer to start paying its way with useful work in the real world looks likely to do so by helping chemists, writes MIT Technology Review, trying to do things like improve batteries or electronics. An anonymous reader quotes their report:
So far, simulating molecules and rea...

In Lisbon, Volkswagen carried out the worlds first pilot project for traffic optimization with a quantum computer. MAN buses of the public transport provider CARRIS were equipped with a syste...

It will be the first of its kind and envisioned to be the size of a football field, but a quantum computer could change the world as we know it.

D-Wave Systems is a start-up seeking to commercialize a quantum computer. Its business model is unique: as of 2003, it had very few technical resources within the firm. Instead, it financed a series of projects undertaken at universities and government labs. In return for partial funding, these organizations gave D-Wave the ownership of--or exclusive rights to--intellectual property developed in the project. Geordie Rose, CEO of D-Wave, wonders how long this model is appropriate in contrast to the alternative of centralizing the research in an in-house facility, with all the costs this would incur.

American researchers have built the world’s first fully reprogrammable quantum computer that can solve multiple algorithms without the need to change the hardware for every task.

It looks like an argument used in quantum decoherence. The argument, in this frame, to somewhat explain collapsing of wave functions is that there is, when a measure is done, interaction with a very very big system called environment which has many degrees of freedom (or if you prefer whose space of states has a dimension much more greater than the quantum system under study). Using a heuristic argument similar to the statistic interpretation of the Boltzmann H theorem one finds that the quantum system must be (almost everywhere) entangled with that environment. Depending on the initial condition (just before the interaction wih the big system) a state will be selected and probability of measuring the other states will decrease very rapidly with a power law ; this is the collapse of the wave function ...

Official website: https://www.iip.ufrn.br/eventsdetail.php?inf===QTUFFe OVERVIEW During the last decades, the field known as Quantum Thermodynamics has attracted high interest from the scientific community, not only from physicists, but also from computer science and engineering. The recent litereature witnessed a significant increase in the volume of articles on the thermodynamics of small systems, where quantum mechanics become […]…

Image via Flickr by David Orban. Quantum computers are not going to look like the desktops and laptops were used to. According to Dr Ruth Oulton of Bristol University, theyll probably take up entire rooms at first until a quantum chip is developed for use in desktops and laptops. D-Wave is the first firm to sell a "supposed" quantum computer. It comes at a price tag of $10 million and takes up a significant amount of room.. Google bought a quantum computer from D-Wave and so did defense contractor Lockheed Martin. Of course, people are still debating whether D-Waves computer is truly quantum; however, researchers at the University of Southern California believe its the real deal. Either way, it is definitely one step closer to faster computing and more advancements in technology.. ...

Physicists have produced "near-perfect" clones of quantum information that can be used to send and retrieve information securely over long distances through quantum cryptography.. Research into using quantum mechanics for cryptography reasons is a bustling area. More countries are beginning to invest in technology that could enable perfectly secure communication.. China launched the worlds first quantum science satellite earlier this year to test how information could be encoded into entangled photons that were blasted into space and sent back.. A big problem, however, is that over those long distances quantum information can degrade. The photons carrying the information can be bounced around and absorbed into the fibre-optic cables or the atmosphere, destroying the quality of information and causing errors.. Cloning the quantum information can unravel the hidden information in the photons in a better, more readable state. But the success rate can never be 100 per cent.. The "no-cloning ...

How does a classical temperature form in the quantum world? An experiment at the Vienna University of Technology has directly observed the emergence and the spreading of a temperature in a quantum system. Remarkably, the quantum properties are lost, even though the quantum system is completely isolated and not connected to the outside world. The experimental results are being published in this weeks issue of Nature Physics.

12. Februar 2009]. Jülich, 13 February 2009 - An international research team has succeeded in gaining an in-depth insight into an unusual phenomenon, as reported in the current edition of the high-impact journal "Science". The researchers succeeded for the first time in directly measuring the spin of electrons in a material that exhibits the quantum spin Hall effect, which was theoretically predicted in 2004 and first observed in 2007. Astonishingly, the spin currents flow without any external stimulus as a result of the internal structure of the material. The flow of information is loss-free, even for slight irregularities. This paves the way towards fault-tolerant quantum computers and towards a source of spin currents.. The spin is a quantum-mechanical property of elementary particles and as a rule it occurs in two variations. This is what makes it suitable for use as a binary information carrier. In hard disk drives, for example, spins are already being used to store digital ...

The prospect of an up-coming quantum computer revolution is big news these days, with some technologists predicting that a scalable quantum computer is a mere 4 - 5 years away. It has even been claimed -by D-Wave co-founder Eric Ladizinsky- that this prospective revolution will be civilizations next big revolution. The truth is that quantum computers that are anything more than toys are, not merely difficult to engineer, but mathematically impossible, and based on a fundamental misunderstanding of the relationship between classical and quantum physics... ...