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  1. 3761
    “…A minimal observable length is a common feature of theories that aim to merge quantum physics and gravity. Quantum mechanically, this concept is associated with a nonzero minimal uncertainty in position measurements, which is encoded in deformed commutation relations. …”
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    Probing deformed commutators with macroscopic harmonic oscillators
  2. 3762
    “…The absolute configuration of 1 was assigned by comparison of the experimental circular dichroism (CD) spectrum with the calculated electronic circular dichroism (ECD) spectra of stereoisomers based on the quantum-mechanical time-dependent density functional theory, while the configuration of 2 was assigned by using modified Mosher׳s method based on the MPA determination rule of Δδ(RS) values for diols.…”
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    Acetylenes and fatty acids from Codonopsis pilosula
  3. 3763
    “…The results are in good agreement with available experimental and quantum-mechanical results, and provide a basic understanding of the incubation and nucleation stages of hydrocarbon-based CNT growth at the atomic level.…”
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    Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors
  4. 3764
    “…From first principle quantum-mechanical calculation, the high mobility TFT is due to strongly overlapped orbitals.…”
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    Remarkably high mobility ultra-thin-film metal-oxide transistor with strongly overlapped orbitals
  5. 3765
    “…The ability to make rapid and accurate predictions on bandgaps of double perovskites is of much practical interest for a range of applications. While quantum mechanical computations for high-fidelity bandgaps are enormously computation-time intensive and thus impractical in high throughput studies, informatics-based statistical learning approaches can be a promising alternative. …”
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    Machine learning bandgaps of double perovskites
  6. 3766
    “…If the size of a metallic structure is reduced to be comparable to or even smaller than the typical quantum-mechanical lengths such as the Fermi wavelength or Thomas-Fermi wavelength, the electronic structure and optical responses are modulated by quantum effects. …”
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    Optical responses of a metal with sub-nm gaps
  7. 3767
    “…Here we introduce a more accurate and convenient method for the analysis of such data, based on the direct quantum mechanical simulation and fitting of entire two-dimensional experiments, which we implement in a new software tool, TITAN (TITration ANalysis). …”
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    Two-Dimensional NMR Lineshape Analysis
  8. 3768
    por Olubiyi, Olujide O., Strodel, Birgit
    Publicado 2016
    “…The force field parameters were derived based on quantum mechanical (QM) calculations involving geometry optimization and potential energy surface scanning at the HF 6-31G(d) and HF 6-311G(d,p) levels of theory. …”
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    Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22
  9. 3769
    “…By calculating the scattering cross section quantum mechanically at first, then treating the nanoparticles as classical objects when including the rotational effects, we can derive the associated energy transfer. …”
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    Rotational Effects of Nanoparticles for Cooling down Ultracold Neutrons
  10. 3770
    “…Quantum information science addresses how the processing and transmission of information are affected by uniquely quantum mechanical phenomena. Combination of two-qubit gates has been used to realize quantum circuits, however, scalability is becoming a critical problem. …”
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    Implementation of a quantum controlled-SWAP gate with photonic circuits
  11. 3771
    “…Further investigation and quantum mechanical modelling revealed that one of these compounds reduced Cs(+) concentrations in plants and that the imidazole moiety of this compound bound specifically to Cs(+). …”
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    Selective chemical binding enhances cesium tolerance in plants through inhibition of cesium uptake
  12. 3772
    “…The approach implements a quantum mechanically optimal strategy which under idealized conditions can be considered interaction-free.…”
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    Multi-pass transmission electron microscopy
  13. 3773
    “…However, simulating realistically sized systems while retaining the atomistic description remains computationally intractable for fully quantum mechanical approaches. Here we introduce an atomistic electrodynamics model where the traditional description of nanoparticles in terms of a macroscopic homogenous dielectric constant is replaced by an atomic representation with dielectric properties that depend on the local chemical environment. …”
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    Atomistic electrodynamics simulations of bare and ligand-coated nanoparticles in the quantum size regime
  14. 3774
    “…We map out an accurate ab initio ground-state potential energy surface of the K(2)Rb complex in full dimensionality and report numerically-exact quantum-mechanical reaction dynamics. The distribution of rotationally resolved rates is shown to be Poissonian. …”
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    Universality and chaoticity in ultracold K+KRb chemical reactions
  15. 3775
    “…The associated force – fundamentally, a quantum mechanical aspect of light – is usually too small to be useful, except in large-scale problems in astronomy and astrodynamics. …”
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    Micromechanical Resonator Driven by Radiation Pressure Force
  16. 3776
    “…In this work, we propose using resonant tunnelling diodes as practical true random number generators based on a quantum mechanical effect. The output of the proposed devices can be directly used as a random stream of bits or can be further distilled using randomness extraction algorithms, depending on the application.…”
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    Extracting random numbers from quantum tunnelling through a single diode
  17. 3777
    “…The results also suggest that the quantum-mechanical nature of hydrogen bonds could influence its dynamics. …”
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    Seeing real-space dynamics of liquid water through inelastic x-ray scattering
  18. 3778
    “…These results also intimately entangle the fundamental issues of quantum mechanical concepts in biology and in the folding of proteins.…”
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    High temperature limit of photosynthetic excitons
  19. 3779
    “…The BCS thermal vacuum allows a quantum-mechanical perturbation theory with the BCS theory serving as the unperturbed state. …”
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    BCS thermal vacuum of fermionic superfluids and its perturbation theory
  20. 3780
    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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    Crystal-chemical and structural data related to the equation of state and second-order elastic constants of portlandite Ca(OH)(2) and brucite Mg(OH)(2)
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