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  1. 3641
    por Atanasov, Dinko, Blaum, Klaus, Bosch, Fritz, Brandau, Carsten, Bühler, Paul, Chen, Xiangcheng, Dillmann, Iris, Faestermann, Thomas, Gao, Bingshui, Geissel, Hans, Gernhäuser, Roman, Hagmann, Siegbert, Izumikawa, Takuji, Hillenbrand, Pierre-Michel, Kozhuharov, Christophor, Kurcewicz, Jan, Litvinov, SergeyA, Litvinov, YuriA, Ma, Xinwen, Münzenberg, Gottfried, Najafi, Mohammad Ali, Nolden, Fritz, Ohtsubo, Takashi, Ozawa, Akira, Ozturk, Fatma Cagla, Patyk, Zygmunt, Reed, Matthew, Reifarth, Rene, Sanjari, Mohammad Shahab, Schneider, Dieter, Steck, Markus, Stöhlker, Thomas, Sun, Baohua, Suzaki, Fumi, Suzuki, Takeshi, Trageser, Christian, Tu, Xiaolin, Uesaka, Tomohiro, Walker, Philip, Wang, Meng, Weick, Helmut, Winckler, Nicolas, Woods, Philip, Xu, Hushan, Yamaguchi, Takayuki, Yan, Xinliang, Zhang, Yuhu
    Publicado 2015
    “…The straightforward motivation for performing such studies is that fully ionised nuclei or few-electron ions can be viewed as clean quantum-mechanical systems, in which the interactions of the many electrons can be either excluded or treated precisely. …”
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    Between atomic and nuclear physics: radioactive decays of highly-charged ions
  2. 3642
    por Frank, Irmgard
    Publicado 2023
    “…The role of the temperature in contrast to a quantum mechanical description is discussed.…”
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    Nuclear Motion Is Classical: Spectrum of a Magic Protonated Water Cluster
  3. 3643
    “…The latter includes possible quantum mechanical effects. Through an accurate comparison to the experimental spectra, we are able to shine a light on the hydrogen bond network of one of the main subunits of DNA and put the experimental assignment on a solid footing. …”
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    Investigating the Spectroscopy of the Gas Phase Guanine–Cytosine Pair: Keto versus Enol Configurations
  4. 3644
    “…Details of the electron transfer process in the probe under optical excitation and the fluorescent character of the probe were analyzed using a quantum mechanical method. All these theoretical results could inspire the development of a highly convenient and efficient fluorescent probe to sense biothiols both in vivo and vitro.…”
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    Theoretical investigation on a simple turn on fluorescent probe for detection of biothiols based on coumarin unit
  5. 3645
    “…The use of GA allows a quantum-mechanical analysis without the use of complex numbers or the Dirac Bra-ket notation, and hence is more accessible to the non-physicist.…”
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    Analysis of Two-Player Quantum Games in an EPR Setting Using Clifford's Geometric Algebra
  6. 3646
    “…However, the relationship between the discrete model and its continuous analogue is, in general, nontrivial. As a quantum-mechanical cellular automaton, a discrete-time quantum walk is defined to include various quantum dynamical behavior. …”
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    Discrete-time quantum walk with feed-forward quantum coin
  7. 3647
    “…Here, we discuss various models for the physical sources of KIEs, how experimentalists can use those models to interpret their data, and how the focus of traditional models has grown to a model that includes motion of the enzyme and quantum mechanical nuclear tunneling. We then present two case studies of enzymes, thymidylate synthase and alcohol dehydrogenase, and discuss how KIEs have shed light on the C-H bond cleavages those enzymes catalyze. …”
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    Isotope Effects as Probes for Enzyme Catalyzed Hydrogen-Transfer Reactions
  8. 3648
    por Reimann, Peter
    Publicado 2016
    “…However, far from equilibrium, only very few quantitative and comparably universal results are known. Here a quantum mechanical prediction of this type is derived and verified against various experimental and numerical data from the literature. …”
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    Typical fast thermalization processes in closed many-body systems
  9. 3649
    por Kendrick, John, Burnett, Andrew D.
    Publicado 2016
    “…PDielec post processes solid‐state quantum mechanical and molecular mechanical calculations of the phonons and dielectric response of the crystalline material. …”
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    PDielec: The calculation of infrared and terahertz absorption for powdered crystals
  10. 3650
    “…Here we propose a scheme to generate long-lived singlet pairs in an unpolarized nuclear spin ensemble which is dipolar coupled to the electron spins of a Nitrogen Vacancy center in diamond. The quantum mechanical back-action induced by frequent spin-selective readout of the NV centers allows the nuclear spins to pair up into maximally entangled singlet pairs. …”
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    Purification of an unpolarized spin ensemble into entangled singlet pairs
  11. 3651
    por van Veenendaal, Michel
    Publicado 2017
    “…Ultrafast spincrossover is studied in Fe-Co Prussian blue analogues using a dissipative quantum-mechanical model of a cobalt ion coupled to a breathing mode. …”
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    Ultrafast intersystem crossings in Fe-Co Prussian blue analogues
  12. 3652
    “…Due to the van der Waals association of the carotenoid peridinin (Per) with chlorophyll a in a unique 4:1 stoichiometric ratio, supramolecular quantum mechanical/molecular mechanical (QM/MM) calculations are essential to accurately describe structure, spectroscopy, and electronic coupling. …”
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    Carotenoid-Chlorophyll Interactions in a Photosynthetic Antenna Protein: A Supramolecular QM/MM Approach
  13. 3653
    por Ulian, Gianfranco, Valdrè, Giovanni
    Publicado 2018
    “…The dataset has been obtained by ab initio quantum mechanical means, by employing density functional theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces.…”
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    Anisotropy and directional elastic behavior data obtained from the second-order elastic constants of portlandite Ca(OH)(2) and brucite Mg(OH)(2)
  14. 3654
    por Anusuri, Bhargava
    Publicado 2019
    “…The excitation cross sections are performed by numerically exact close-coupling quantum mechanical formalism up to collision energy of 2000 cm(−1). …”
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    Quantum dynamical study of rotational excitations in SiS (X(1)Σ(+)) molecule by H collisions
  15. 3655
    “…In this work, the quantum-mechanically based Monte Carlo track-structure code TILDA-V has been used to compute the slowing-down of protons in water and DNA. …”
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    Proton transport modeling in a realistic biological environment by using TILDA-V
  16. 3656
    “…This means that the employed software must be able to perform both quantum-mechanical calculations and crystallographic least-squares refinements. …”
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    lamaGOET: an interface for quantum crystallography
  17. 3657
    “…Over the past decade, significant changes and enhancements have been incorporated into the program, such as the capacity to accurately and quickly calculate and visualize quantitative intermolecular interactions and, perhaps most importantly, the ability to interface with the Gaussian and NWChem programs to calculate quantum-mechanical properties of molecules. The current version, CrystalExplorer21, incorporates these and other changes, and the software can be downloaded and used free of charge for academic research.…”
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    CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
  18. 3658
    “…The experimental work is supported by calculations of the electronic parameters of diisocyanate and diamines, using quantum mechanical methods.…”
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    Preparation of High Molecular Weight Poly(urethane-urea)s Bearing Deactivated Diamines
  19. 3659
    “…Here, large-scale quantum molecular dynamics and metadynamics simulations for ligand-free M(pro) were performed, where all the atoms were treated quantum-mechanically, focusing on elucidation of the controversial active-site protonation state. …”
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    Multiple protonation states in ligand-free SARS-CoV-2 main protease revealed by large-scale quantum molecular dynamics simulations
  20. 3660
    “…The results show an improvement over refinements that neglect the crystal environment or treat it classically, while being on a par with non-periodic approximations for treating the solid-state environment quantum mechanically. A suite of functionals were evaluated for this purpose, showing that the SCAN and revSCAN functionals are most suited to these types of calculation.…”
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    Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions
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