“…The combined use of quantum mechanics, molecular mechanics, and molecular dynamics strategies allows for macromolecular modelling to study the systematic translation from the pre- to the post-polymerization stage. …”
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“…The conceptual analysis of quantum mechanics brings to light that a theory inherently consistent with observations should be able to describe both quantum and classical systems, i.e., quantum–classical hybrids. …”
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“…The characteristics and applications of commonly used simulation methods in the study of the aging mechanisms (traditional molecular dynamics simulation, quantum mechanics, and reactive molecular dynamics simulation) are outlined. …”
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“…To achieve this goal, we used both a recently developed Bayesian inference approach (MELDxMD) and Quantum Mechanics (QM) calculations at the RI-MP2/def2-TZVP level of theory. …”
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“…Parity–time (PT) symmetry challenges the long-held theoretical basis that only Hermitian operators correspond to observable phenomena in quantum mechanics. Non-Hermitian Hamiltonians satisfying PT symmetry also have a real-valued energy spectrum. …”
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“…Compared with classical related protocols, our proposed quantum protocols obtain higher security, which can be guaranteed by the basic principles of quantum mechanics.…”
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“…Quantum coherence is the most distinguished feature of quantum mechanics. As an important resource, it is widely applied to quantum information technologies, including quantum algorithms, quantum computation, quantum key distribution, and quantum metrology, so it is important to develop tools for efficient estimation of the coherence. …”
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“…Symmetric extensions are essential in quantum mechanics, providing a lens through which to investigate the correlations of entangled quantum systems and to address challenges like the quantum marginal problem. …”
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“…Among the methods currently developed, quantum key distribution is a technology that uses the principles of quantum mechanics to distribute keys. Post-quantum encryption algorithms are encryption methods that rely on mathematical challenges that quantum computers cannot solve quickly to ensure security. …”
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“…Here, we report the study of excited-state dynamics of an overcrowded alkene in solution using a hybrid quantum mechanics/molecular mechanics (QM/MM) approach combined with excited-state molecular dynamics simulations. …”
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“…Inhibition of this enzyme may involve the chelation of a crucial active site Mn ion, and the metal-chelating moieties studied here have previously been shown to be successful in application to the zinc-dependent metalloproteinases. Quantum mechanics and docking calculations presented in this work suggest the transferability of these metal-chelating compounds to Mn-containing 1-deoxy-d-xylulose 5-phosphate reductoisomerase enzyme, as a promising starting point to the development of potent inhibitors.…”
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“…The Kochen–Specker theorem shows the incompatibility of noncontextual hidden variable theories with quantum mechanics. Quantum contextuality is a more general concept than quantum non-locality which is quite well tested in experiments using Bell inequalities. …”
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“…Despite the great success of quantum mechanics, questions regarding its application still exist and the boundary between quantum and classical mechanics remains unclear. …”
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“…Our result has significance for the foundations of quantum mechanics, as well as applications to tasks that exploit the inherent randomness in quantum theory, such as quantum cryptography.…”
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“…The results show that the accuracy of pK(a) prediction using COSMO-RS is as good for large biomolecules as it is for smaller inorganic and organic acids and that the method compares very well to previous pK(a) predictions of the OMTKY3 protein using Quantum Mechanics/Molecular Mechanics. Our approach works well for systems of about 1000 atoms or less, which makes it useful for small proteins as well as for investigating portions of larger proteins such as active sites in enzymes.…”
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“…Our finding provides a proof-of-principle example that electromagnetic wave in the metamaterials can be used to simulate the topological order in condensed matter systems and quantum phenomena in relativistic quantum mechanics in a controlled laboratory environment.…”
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“…The Aharonov–Bohm effect is one of the most intriguing phenomena in both classical and quantum physics, and associates with a number of important and fundamental issues in quantum mechanics. The Aharonov–Bohm effects of charged particles have been experimentally demonstrated and found applications in various fields. …”
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“…Using a recently developed accurate hybrid quantum mechanics/molecular mechanics potential, we find that the TST-based and dynamics-based methods give considerably different TS ensembles. …”
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“…Using methods of supersymmetric quantum mechanics, pairs of bent waveguides are found whose geometry-induced potentials share the same scattering properties. …”
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“…The intrinsic unpredictability of measurements in quantum mechanics can be used to produce genuine randomness. …”
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