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  1. 4081
    “…The lowest energy geometries of the different molecules have been calculated using a combination of quantum mechanical techniques and molecular dynamics simulations. …”
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    The Conformation of the Mannopyranosyl Phosphate Repeating Unit of the Capsular Polysaccharide of Neisseria meningitidis Serogroup A and Its Carba‐Mimetic
  2. 4082
    “…The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) approaches are reviewed. …”
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    QM/MM Calculations with deMon2k
  3. 4083
    “…At the sub-nanometer scale, however, quantum mechanical effects have to be considered in relation to plasmonic coupling. …”
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    Observation of Wavelength-Dependent Quantum Plasmon Tunneling with Varying the Thickness of Graphene Spacer
  4. 4084
    “…For all the studied structures changes in the conformational distribution were revealed by quantum mechanical calculations, that explained the observed changes in intraring coupling constants occurring upon introduction of sulfates.…”
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    Influence of per-O-sulfation upon the conformational behaviour of common furanosides
  5. 4085
    por Crosse, J. A.
    Publicado 2019
    “…The magnetic fluctuations are treated in a fully quantum mechanical way by using the macroscopic quantum electrodynamics formalism and are expressed in terms of the classical electromagnetic Green’s function of the system. …”
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    Local-Field Corrections as a Regularization Method for the Spin-Boson Model
  6. 4086
    “…The quest for accurate exchange-correlation functionals has long remained a grand challenge in density functional theory (DFT), as it describes the many-electron quantum mechanical behavior through a computationally tractable quantity—the electron density—without resorting to multi-electron wave functions. …”
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    Exact exchange-correlation potentials from ground-state electron densities
  7. 4087
    “…This method, which quantum mechanically entangles spin and position, finds general application for spin measurements, thereby avoiding the shortcomings inherent in the widely used push-out technique. …”
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    Atomic “bomb testing”: the Elitzur–Vaidman experiment violates the Leggett–Garg inequality
  8. 4088
    “…Redox potentials, electronic absorption maxima, and emission maxima correlate well with Hammett’s σ(p) parameters of X. Quantum mechanical calculations are consistent with experimental data. …”
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    Novel Heteroleptic Ruthenium(II) Complexes with 2,2′- Bipyridines Containing a Series of Electron-Donor and Electron-Acceptor Substituents in 4,4′-Positions: Syntheses, Characterization, and Application as Sensitizers for ZnO Nanowire-Based Solar Cells
  9. 4089
    “…However, BDE computations at sufficiently high levels of quantum mechanical theory require substantial computing resources. …”
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    Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost
  10. 4090
    “…In this study, the Y220C–PhiKan5196 complex of p53 protein was adopted as a model, and the functions of three water molecules that formed hydrogen bonds with halogen atoms were analyzed by the simulation method governed by the hybrid quantum mechanical/molecular mechanical molecular dynamics. …”
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    Hybrid Molecular Dynamics for Elucidating Cooperativity Between Halogen Bond and Water Molecules During the Interaction of p53-Y220C and the PhiKan5196 Complex
  11. 4091
    “…The relative configuration of 1 was determined applying a combined quantum mechanical/NMR approach and, afterward, the comparison of calculated and experimental electronic circular dichroism spectra determined the assignment of its absolute configuration. …”
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    Discovery of a Secalonic Acid Derivative from Aspergillus aculeatus, an Endophyte of Rosa damascena Mill., Triggers Apoptosis in MDA-MB-231 Triple Negative Breast Cancer Cells
  12. 4092
    por Seifert, Vanessa A.
    Publicado 2020
    “…Lastly, there are understandings of causation which render the postulation of a downward causal relation between a molecule’s structure and its quantum mechanical entities, untenable.…”
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    The strong emergence of molecular structure
  13. 4093
    “…In addition, computational calculations of methyl 4-hydroxybenzoate were obtained using the Gaussian 09W program, and by quantum mechanical methods, Hartree Fock (HF) and Density Functional Theory (DFT) with the 6–311G(d,p) basis set. …”
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    Single crystal, Hirshfeld surface and theoretical analysis of methyl 4-hydroxybenzoate, a common cosmetic, drug and food preservative—Experiment versus theory
  14. 4094
    “…The experimental results are supported by fully quantum-mechanical ab-initio calculations that include both electronic and nuclear dynamics, which additionally support the experimental evidence that conical intersections can mediate the transfer of electronic coherence from an initial superposition state to another one involving a different lower-lying state.…”
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    Decoherence and Revival in Attosecond Charge Migration Driven by Non-adiabatic Dynamics
  15. 4095
    por Takeuchi, Takashi, Yabana, Kazuhiro
    Publicado 2020
    “…In this study, a third-order nonlinear optical responses in quantum plasmonic metasurfaces composed of metallic nano-objects with subnanometer gaps were investigated using time-dependent density functional theory, a fully quantum mechanical approach. At gap distances of ≥ 0.6 nm, the third-order nonlinearities monotonically increased as the gap distance decreased, owing to enhancement of the induced charge densities at the gaps between nano-objects. …”
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    Extremely large third-order nonlinear optical effects caused by electron transport in quantum plasmonic metasurfaces with subnanometer gaps
  16. 4096
    “…By treating side-information quantum mechanically an important restriction on adversaries is removed, which usually was reserved to semi-device-independent and device-independent schemes.…”
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    Homodyne-based quantum random number generator at 2.9 Gbps secure against quantum side-information
  17. 4097
    “…Quantum dots (QDs) are nanocrystals of semiconducting material possessing quantum mechanical characteristics with capability to get conjugated with drug moieties. …”
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    Fluorescent quantum dots: An insight on synthesis and potential biological application as drug carrier in cancer
  18. 4098
    por Ratajczak, Jakub M.
    Publicado 2021
    “…Qualitatively it is in agreement with the recently developed model of thin gas optical transmittance taking into account the quantum mechanical effects of spreading of the wave functions of individual gas particles.…”
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    Measurement of the dependence of ultra diluted gas transmittance on the size of the detector
  19. 4099
    “…Quantum key distribution—exchanging a random secret key relying on a quantum mechanical resource—is the core feature of secure quantum networks. …”
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    Quantum key distribution with entangled photons generated on demand by a quantum dot
  20. 4100
    “…Orbital-free density functional theory provides a quantum-mechanical model based solely on the electron density, not individual wave functions. …”
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    Random Structure Searching with Orbital-Free Density Functional Theory
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