“…Conceptually, our theory is very close to Smolin’s dynamics of difference and Rovelli’s relational quantum mechanics. The presence of classical behavior in nature implies a finiteness of the Universe-dendrogram. …”
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“…Both predicted barrier heights agree well with the calculated one at 25.2 kcal/mol using a quantum mechanics and molecular dynamics approach, and also agree well with the experimental result at 26.0 kcal/mol. …”
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“…At the single spin level, they offer the formidable prospect of transferring the spins’ inherent quantum nature to the oscillators, with foreseeable far-reaching implications in quantum sensing and tests of quantum mechanics. Adding the spin degrees of freedom to the experimentalists’ toolbox would enable access to a very rich playground at the crossroads between condensed matter and atomic physics. …”
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“…As an essential application of quantum mechanics in classical cryptography, quantum secret sharing has become an indispensable component of quantum internet. …”
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“…For the four most common zinc coordination modes in proteins, the potential energy, atomic forces, and atomic charges predicted by neural network models show great agreement with quantum mechanics calculations and the neural network potential can maintain the coordination geometry correctly. …”
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“…In this article we address the issue by a combined approach involving molecular dynamics simulations and hybrid quantum mechanics/molecular mechanics calculations. The study contributes to improve the understanding, at molecular level, of the acylation and deacylation stages of avibactam involved in the inhibition of KPC-2. …”
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“…Geometry and topology are fundamental concepts, which underlie a wide range of fascinating physical phenomena such as topological states of matter and topological defects. In quantum mechanics, the geometry of quantum states is fully captured by the quantum geometric tensor. …”
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“…Entanglement is one of the strongest quantum correlation, and is a key ingredient in fundamental aspects of quantum mechanics and a resource for quantum technologies. …”
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“…[Image: see text] This study focused on the inclusion of levodopa (LVDP) into β-cyclodextrin (BCD) using various computational methods such as quantum mechanics (QM), molecular dynamics/steered molecular dynamics (MD/SMD), and QM/molecular mechanics/Poison–Boltzmann surface area (QM/MM/PBSA). …”
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“…Unlike most inverting glycosyltransferases, POFUT1 lacks a basic residue in the active site that could act as a catalytic base to deprotonate the Thr/Ser residue of the EGF-LD acceptor during the chemical reaction. Using quantum mechanics/molecular mechanics (QM/MM) methods on recent crystal structures, as well as mutagenesis experiments, we uncover the enzyme catalytic mechanism, revealing that it involves proton shuttling through an active site asparagine, conserved among species, which undergoes tautomerization. …”
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“…Most physics theories are deterministic, with the notable exception of quantum mechanics which, however, comes plagued by the so-called measurement problem. …”
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“…This proves that the derivation of Laughlin function unavoidably requires some topological elements and cannot be completed within a local quantum mechanics, i.e., without global topological constraints imposed. …”
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“…The computational part starts from the development of an effective force field for the first excited electronic state of DPAP and proceeds through molecular dynamics simulations in solvents of different polarities toward the evaluation of Stokes shifts by quantum mechanics/molecular mechanics (QM/MM) approaches. …”
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“…The correspondence principle plays a fundamental role in quantum mechanics, which naturally leads us to inquire whether it is possible to find or determine close classical analogs of quantum states in phase space—a common meeting point to both classical and quantum density statistical descriptors. …”
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“…Based on molecular dynamics and quantum mechanics computations, positively charged active-site histidine and arginine residues are proposed to be the electron acceptor candidates. …”
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“…Recently, a laser beam asymmetrical double-slit experiment was proposed and performed, concerning ontological physical reality in quantum mechanics, under an assumption of single-photon interference. …”
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“…Their evolution as initial conditions in the time-dependent Schrödinger equation is an important and challenging problem in quantum mechanics and mathematical analysis. The concept that encodes the persistence of superoscillations during the evolution is the (more general) supershift property of the solution. …”
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“…FMO analysis using the semi-empirical quantum mechanics method revealed the decrease in energy gap after complexation with metal ions. …”
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“…[Image: see text] In this work, we present a quantum mechanics/molecular mechanics (QM/MM) approach for the computation of solid-state nuclear magnetic resonance (SS-NMR) shielding constants (SCs) for molecular crystals. …”
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“…The structure assignment and conformational analysis of thiosemicarbazone KKI15 and thiocarbohydrazone KKI18 were performed through homonuclear and heteronuclear 2D Nuclear Magnetic Resonance (NMR) spectroscopy (2D-COSY, 2D-NOESY, 2D-HSQC, and 2D-HMBC) and quantum mechanics (QM) calculations using Functional Density Theory (DFT). …”
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