“…The advent of multiscale molecular modeling permits the implementation of multiple levels of theories on a system of interest, for instance, assigning chemically relevant regions to high quantum mechanics (QM) level of theory while treating the rest of the system using classical force field (molecular mechanics (MM) potential). …”
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“…Using the convex structure of positive operator value measurements and several quantities used in quantum metrology, such as quantum Fisher information or the quantum Van Trees information, we present an efficient numerical method to find the best strategy allowed by quantum mechanics to estimate a parameter. This method explores extremal measurements thus providing a significant advantage over previously used methods. …”
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“…In order to resolve this impasse we show that quantum mechanics affords us a complementary dynamical perspective on the bonding mechanism, which agrees with that of Hellmann and Ruedenberg, while providing a direct and unifying view of atomic reactivity, molecule formation and the basic role of the kinetic energy, as well as the important but secondary role of electrostatics, in covalent bonding.…”
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“…Quantum computers utilize the fundamentals of quantum mechanics to solve computational problems more efficiently than traditional computers. …”
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“…Uncertainty relations involving incompatible observables are one of the cornerstones of quantum mechanics. Aside from their fundamental significance, they play an important role in practical applications, such as detection of quantum correlations and security requirements in quantum cryptography. …”
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“…In keeping with relational quantum mechanics, which claims that quantum systems are only meaningful in the context of measurements, we suggest that information gets ergodically “diluted” in our isotropic and homogeneous expanding Universe, so that an observer detects just a limited amount of the total cosmic bits. …”
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“…Quantum Szilard engine constitutes an adequate interplay of thermodynamics, information theory and quantum mechanics. Szilard engines are in general operated by a Maxwell’s Demon where Landauer’s principle resolves the apparent paradoxes. …”
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“…We argue that this minimum-radius particle horizon determined from Bekenstein’s entropy bound, necessarily quantum in nature as a quantum particle horizon (QPH), precludes the singularity, just as quantum mechanics provided the solution for singularities in atomic transitions as radius [Formula: see text]. …”
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“…In quantum mechanics, a norm-squared wave function can be interpreted as the probability density that describes the likelihood of a particle to be measured in a given position or momentum. …”
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“…Extensive hybrid quantum mechanics/molecular mechanics calculations were performed to investigate the influence of the phase- and temperature-dependent lipid environment on the probe. …”
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“…Based on the fundamental theorem of quantum mechanics, continuous-variable quantum key distribution (CVQKD) has the property of physical absolute security and can effectively overcome the dependence of the current encryption system on the computational complexity. …”
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“…Quantum physics frequently involves a need to count the states, subspaces, measurement outcomes, and other elements of quantum dynamics. However, with quantum mechanics assigning probabilities to such objects, it is often desirable to work with the notion of a “total” that takes into account their varied relevance. …”
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“…The obtained results based on Lennard-Jones and electrostatic potentials demonstrated that crocetin has a high affinity towards spike protein and also the main protease of the virus. Also, the quantum mechanics calculations elucidated that the crocetin could overcome energy barrier of lipid bilayer with strong dipole moment and polarizability. …”
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“…Herein, we report on the electronic excited states of a bound merocyanine dye to c-Myc G4 using extensive multiscale quantum mechanics/molecular mechanics calculations. We find that the absorption spectra of c-Myc G4, both without and with the intercalated dye, are mainly composed of exciton states and mixed local/charge-transfer states. …”
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“…The quantum Internet enables networking based on the fundamentals of quantum mechanics. Here, methods and procedures of resource prioritization and resource balancing are defined for the quantum Internet. …”
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“…Therefore it seems reasonable to assume, that the origin of relativistic laws lies in non-relativistic quantum mechanics.…”
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“…Most scholars maintain that quantum mechanics (QM) is a contextual theory and that quantum probability does not allow for an epistemic (ignorance) interpretation. …”
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“…We employ mass-perturbation-based path-integral simulations in conjunction with umbrella sampling and a hybrid quantum mechanics–molecular mechanics Hamiltonian. We obtain temperature-dependent KIEs in good agreement with experiments and ascribe the temperature-dependent KIEs primarily to zero-point energy effects. …”
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“…Furthermore, we present systematic excited-state analysis to characterize the nature of the first two excited states and the role of the environment in shaping the nature of the chromophore’s excited states within the hybrid quantum mechanics/molecular mechanics framework. Our results reveal that the environment red-shifts the absorption of the chromophore by about 0.32 eV compared to the isolated counterpart, and besides the structural stability, the protein environment does not alter the nature of the excited state of the chromophore significantly. …”
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“…We employ a polarizable quantum mechanics/molecular mechanics (QM/MM) computational model that treats the solute at the QM level while the solvent is treated classically using a force field that includes polarizable charges and dipoles, which dynamically respond to the solute’s quantum-mechanical electron density. …”
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