“…Its unique feature is polynomial complexity scaling: the ability to simulate large spin systems quantum mechanically and with accurate account of relaxation, diffusion, chemical processes, and hydrodynamics. …”
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“…A new type of dipole plasmon excitations in colloidal highly doped ZnO nanocrystals has been studied by means of many-body quantum mechanical approach. We demonstrate that in photodoped ZnO nanocrystals, the conduction band electrons are localized close to the surface and the plasmon oscillations are induced by their angular motion. …”
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“…Two minispace Hamiltonian systems are set up: extrapolation and approximation of these indicates that the quantum mechanical wave function can be finite at the origin.…”
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“…Additionally, the quantum mechanical calculations indicate that there is a correlation between energy gap and inhibition efficiency. …”
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“…Moreover, we derive the full quantum mechanical expression of the electron–phonon Hamiltonian, which may allow accessing phenomena such as the phonon-mediated superconductivity and the dynamical Jahn–Teller effect.…”
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“…Exact solutions of a novel quasi-relativistic quantum mechanical wave equation are found for Hydrogen-like atoms. …”
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“…The degenerate rearrangement on Jahn–Teller distorted metal complexes is a promising reaction for the observation of significant heavy atom quantum mechanical tunnelling. Herein, a family of Cu(ii)–N(6) complexes are theoretically proven to exhibit rapid dynamical Jahn–Teller tunneling even close to the absolute zero. …”
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“…Furthermore, we discuss the safety of quantum asymmetric key encryption techniques based on quantum mechanical properties.…”
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“…Computation of additional quantum mechanical parameters that reflect the relative propensity of a nucleophile to interact with a given electrophile (chemical potential, nucleophilicity) indicated that the sulfhydryl thiolate state was the HNE target. …”
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“…The substitution pattern of the oxanorbornadienic skeleton influences the rate of the rDA through electronic and steric factors examined by quantum mechanical calculations.…”
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“…By extending the response function approach developed in nonlinear optics, we analytically derive an expression for the non-Markovianity in the time evolution of a system in contact with a quantum mechanical bath, and find a close connection with the directly observable nonlinear optical response. …”
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“…Results agree well with quantum mechanical modelling. Our scheme demonstrates an alternative paradigm and regime in strong-field physics.…”
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“…The utility of quantum mechanical methods in biophysical and biochemical modeling is explored. …”
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“…We present parmbsc1, a new force-field for DNA atomistic simulation, which has been parameterized from high-level quantum mechanical data and tested for nearly 100 systems (~140 μs) covering most of the DNA structural space. …”
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“…Recent progress in synthetic chemistry and molecular quantum optics has enabled demonstrations of the quantum mechanical wave–particle duality for complex particles, with masses exceeding 10 kDa. …”
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“…The (salen)Cr-catalyzed [aziridine + CO(2)] coupling to form oxazolidinone was found to exhibit excellent selectivity for the 5-substituted oxazolidinone product in the absence of any cocatalyst. Quantum mechanical calculations suggest that the preferential opening of the substituted C–N bond of the aziridine over the unsubstituted C–N bond is a key factor for this selectivity, a result that is supported by experiment with several phenyl-substituted aziridines. …”
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“…At variance with molecular dynamics, our approach naturally and easily accounts for quantum mechanical effects in energy transport. Our methodology is carefully validated against results for crystalline and amorphous silicon from equilibrium molecular dynamics and, in the former case, from the Boltzmann transport equation.…”
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“…Vibrational states and electronic structure of the T-2 toxin molecules are simulated using a density-functional quantum-mechanical approach. A numerical experiment aimed at comparing the predicted structural, vibrational and electronic properties of the T-2 toxin with analogous characteristics of the structurally similar 3-deacetylcalonectrin is performed, and the characteristic spectral features that can be used as fingerprints of the T-2 toxin are determined. …”
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“…All possible structures were generated and investigated by quantum mechanical methods. The prevalence of a formula in which its Z configuration, gauche conformation or meta isomer is the most stable form is calculated and discussed. …”
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“…[Image: see text] A multistep kinetic model in which solvent motion is treated in the framework of Marcus theory and the rates of the elementary electron transfer step are evaluated at full quantum mechanical level is proposed and applied to the calculation of the rates of intramolecular electron transfer reactions in rigidly spaced D–Br–A (D = 1,1′-biphenyl radical anion, Br = androstane) compounds, for five acceptors (A) in three organic solvents with different polarity. …”
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