“…Among them, some will prove to be optimal, i.e., able to reach the ultimate precision bound allowed by quantum mechanics. These estimation techniques have been tested with a specific family of states ranging from nearly pure Bell states to completely mixed states. …”
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“…These results highlight the subtle interplay of quantum mechanics, thermodynamics and information theory. …”
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“…Yet, either these studies have employed only molecular mechanics (MM), which are inaccurate for metal active sites, or they have described only the active site with quantum mechanics (QM) and neglected the effect of the protein. …”
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“…Many of the computational methods available for evaluating binding affinities have adopted molecular mechanics (MM)-based force fields, although they cannot completely describe protein–ligand interactions. By contrast, quantum mechanics (QM) calculations play an important role in understanding the protein–ligand interactions; however, their huge computational costs hinder their application in drug discovery. …”
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“…[Image: see text] The mechanism of l-lactate generation from pyruvate by l-lactate dehydrogenase (LDH) from the rabbit muscle was studied theoretically by the multistructural microiteration (MSM) method combined with the quantum mechanics/molecular mechanics (QM/MM)–ONIOM method, where the MSM method describes the MM environment as a weighted average of multiple different structures that are fully relaxed during geometry optimization or a reaction path calculation for the QM part. …”
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“…State-independent contextuality is a fundamental phenomenon in quantum mechanics, which has been demonstrated experimentally in different systems in recent years. …”
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“…In this work, we studied the catalytic hydrolysis mechanism of hCES1 by the quantum mechanics computation method, using cocaine as a model substrate. …”
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“…To our class belongs the Coulomb cost which arises in many-electron quantum mechanics. The optimal cost of the Coulombic N-body OT problem as a function of the one-body marginal density is known in the physics and quantum chemistry literature under the name SCE functional, and arises naturally as the semiclassical limit of the celebrated Hohenberg-Kohn functional. …”
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“…Molecular dynamics and free energy simulations based on quantum mechanics/molecular mechanics potential supported the experimental findings by providing an insight into the geometry and energetics of the enzymatic methyl/ethyl transfer process.…”
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“…The wave functions for the real space of the localized hydrogen derived from the approximated solutions in view of the atomic scale by using quantum mechanics are manifested by a difference in the charge-density distribution.…”
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“…In this paper, we employ an integrated approach, including molecular docking simulation and quantum mechanics/molecular mechanics calculation, to investigate the sensing performance of a series of donor–acceptor structural probes for the marker protein of AD (β-amyloid). …”
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“…The spreading of a particle along a chain, and its relaxation, are central themes in statistical and quantum mechanics. One wonders what are the consequences of the interplay between coherent and stochastic transitions. …”
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“…Bell’s theorem, a landmark result in the foundations of physics, establishes that quantum mechanics is a non-local theory. It asserts, in particular, that two spatially separated, but entangled, quantum systems can be correlated in a way that cannot be mimicked by classical systems. …”
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“…Effect algebras form an algebraic formalization of the logic of quantum mechanics. For lattice effect algebras [Formula: see text] , we investigate a natural implication and prove that the implication reduct of [Formula: see text] is term equivalent to [Formula: see text] . …”
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“…We have investigated the eigenenergy spectrum of the two-photon Rabi model at the critical coupling, particularly the special feature “spectral collapse”, by means of an elementary quantum mechanics approach. The eigenenergy spectrum is found to consist of both a set of discrete energy levels and a continuous energy spectrum. …”
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“…The exact consistence of experimental results with the quantum mechanics calculations demonstrates a promising routine for the modification strategy of grafting polar molecules with UV initiation technique in the development of high-voltage DC cable materials.…”
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“…Since the introduction of a series of methods for solving the time-dependent Schrödinger equation (TDSE) in the 80s of the last centry, such as the Fourier transform, the split operator (SO), the Chebyshev polynomial propagator, and complex absorbing potential, investigation of the molecular dynamics within quantum mechanics principle have become popular. In this paper, the application of the time-dependent wave packet (TDWP) method using high-order SO propagators in hyperspherical coordinates for solving triatomic reactive scattering was investigated. …”
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“…While various works have made use of quantum mechanics to speed up the agent’s decision-making process [3, 4], a reduction in learning time has not been demonstrated yet. …”
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“…Classical molecular dynamics simulations of the 1-decyl-3-methyl-imidazolium chloride contact ion pair as well as of free ions in water, acetonitrile, and dichloromethane have been conducted, and the quantum mechanics/molecular mechanics methods have been applied to predict NMR chemical shifts for the H2 proton. …”
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“…To probe the bonding mechanism of PCS micro-interface, the substrate tin-free steel (TFS) was physically characterized by SEM and XPS, and cladding polyethylene terephthalate (PET) was simulated by first-principles methods of quantum mechanics (QM). We used COMPASS force field for molecular dynamics (MD) simulation. …”
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