“…Here we employ a quantum-mechanical Hamiltonian model for van der Waals interactions, to demonstrate that intermolecular electron correlation in large supramolecular complexes at equilibrium distances is appropriately described by collective charge fluctuations. …”
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“…Coherent coupling and wave-function hybridization are manifested by a redshift of the band gap, in agreement with quantum mechanical simulations. Single nanoparticle spectroscopy unravels the attributes of coupled nanocrystal dimers related to the unique combination of quantum mechanical tunneling and energy transfer mechanisms. …”
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“…The approach starts from the quantum mechanical computation of reference spectra including vibrational averaging effects and taking average solvent effects into account by means of the polarizable continuum model. …”
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“…A quantum magnetic state due to magnetic charges is never observed, even though they are treated as quantum mechanical variables in theoretical calculations. …”
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“…In addition to covering operational quantum mechanical methods, spherical tensor algebra, and group theoretical methods applied to molecular symmetry, attention is also given to phase conventions and their effects on the values of matrix elements. …”
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“…We discuss the treatment of quantum-gravitational fluctuations in the space-time background as an `environment', using the formalism for open quantum-mechanical systems, which leads to a microscopic arrow of time. …”
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“…We consider general properties of central charges of zero branes and associated duality invariants, in view of their double role, on the bulk and on the world volume (quantum-mechanical) theory. A detailed study of the BPS condition for the mass spectrum arising from toroidal compactifications is given for 1/2, 1/4 and 1/8 BPS states in any dimensions. …”
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“…We obtain an exact relation between a probabilistic quantum mechanical wave field and the corresponding classical system, which is likewise probabilistic because of the instabilities of the trajectories with respect to the initial conditions. …”
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“…We present a comparison of a classical and a quantum mechanical calculation of the motion of K(+) ions in the highly conserved KcsA selectivity filter motive of voltage gated ion channels. …”
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“…Quantum mechanical (QM) and hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulations of a recently reported dinuclear mercury(II)-mediated base pair were performed aiming to analyse its intramolecular bonding pattern, its stability, and to obtain clues on the mechanism of the incorporation of mercury(II) into the DNA. …”
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“…According to the Job plot and the quantum mechanical calculations, the stoichiometric ratio for the complex formation was proposed to be 1 : 1.…”
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“…Our results provide insight into CO(2) activation using a carbene and emphasize the role of quantum mechanical tunneling in organic processes, even involving heavy atoms.…”
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“…In striking agreement with theory, scientists have demonstrated the dependence of spontaneous and stimulated quantum mechanical processes on the spatial distribution of optical modes.…”
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“…--HTML-->Superstring Theory is mathematically equivalent to a completely deterministic automaton,yet the world it describes appears to be quantum mechanical. How can we reconcile these apparently conflicting observations, and what would John Bell have to say about them? …”
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“…Herein mixed quantum mechanical/molecular mechanical (QM/MM) calculations are employed to identify and characterize the 5C and 6C geometries. …”
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“…Electromagnetic and quantum-mechanical analyses indicate that this emission originates from an out-of-plane magnetic dipole transition arising from the 2D character of electronic states. …”
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“…Ferroelectric materials exhibit a rich range of complex polar topologies, but their study under far-from-equilibrium optical excitation has been largely unexplored because of the difficulty in modeling the multiple spatiotemporal scales involved quantum-mechanically. To study optical excitation at spatiotemporal scales where these topologies emerge, we have performed multiscale excited-state neural network quantum molecular dynamics simulations that integrate quantum-mechanical description of electronic excitation and billion-atom machine learning molecular dynamics to describe ultrafast polarization control in an archetypal ferroelectric oxide, lead titanate. …”
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“…Our sampling targets broader quantum mechanical distribution of the configurational space than provided by commonly used sampling through classical molecular dynamics, upping the challenge for machine learning models.…”
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“…A concise exposition of classical statistical mechanics is followed by a thorough elucidation of quantum statistical mechanics: postulates, theorems, statistical ensembles, changes in quantum mechanical systems with time, and more. The final two chapters discuss applications of statistical mechanics to thermodynamic behavior.…”
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“…For a massless Dirac particle in a magnetic field quantum mechanical supersymmetry is demonstrated in the first-order Dirac equation. …”
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