“…Here we report synthetic, mass spectrometric, NMR spectroscopic and quantum mechanical/molecular mechanical (QM/MM) molecular dynamics studies on KMT-catalyzed methylation of histone peptides that contain lysine and its sterically demanding analogs. …”
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“…The most important mechanistic and synthetic results are discussed. Quantum‐mechanical calculations support the concerted mechanism always favored by R. …”
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“…This allows us to apply methods developed for the analysis of high-dimensional stochastic differential equations to quantum mechanical systems.…”
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“…The quantum walk is the quantum-mechanical analogue of the classical random walk, which offers an advanced tool for both simulating highly complex quantum systems and building quantum algorithms in a wide range of research areas. …”
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“…The sub-molecular imaging resolution corroborated by quantum mechanical modeling unveils the entire structures and attachment sites of glycans in glycopeptides, glycolipids, N-glycoproteins, and O-glycoproteins densely decorated with glycans.…”
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“…The absolute configuration of the enantiomers was assigned by comparison of circular dichroism spectra with quantum mechanical calculations.…”
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“…[Image: see text] A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. …”
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“…We determined these parameters based on quantum mechanical (QM) calculations involving geometry optimization at the HF6-31G* level of theory. …”
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“…The differences in the quantum-mechanical electron densities underlying all the used methods are analysed, as well as how these differences impact on the refinement results.…”
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“…The entropy so-defined satisfies all the desirable thermodynamic properties and reduces to the von Neumann entropy in the quantum mechanical case. Moreover, it can be shown to be equal to the von Neumann entropy of the unique representative density matrix belonging to the operator algebra of a multiplicity-free Hilbert-space representation.…”
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“…The respective solid‐state IR and Raman spectra were interpreted with the aid of solid‐state quantum‐mechanical calculations and DSC‐TGA measurements allowed for extraction of melting points. …”
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“…The spin-orbit torque has attracted extensive attention for its fascinating relativistic and quantum mechanical nature, as well as prospective nanoelectronic applications. …”
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“…Collisional cross-sections of inelastic rotational excitations of CN in its ground electronic state (X(2)Σ(+)) by H(+) scattering are studied by the exact quantum mechanical close-coupling (CC) method at very low collision energies (0–600 cm(−1)) relevant to interstellar atmospheres. …”
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“…In this work, we study the defect properties of Cu in ZnO using hybrid quantum mechanical/molecular mechanical (QM/MM)–embedded cluster calculations based on a multi-region approach that allows us to model defects at the true dilute limit, with polarization effects described in an accurate and consistent manner. …”
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“…While the square root of Dirac’s [Formula: see text] is not defined in any standard mathematical formalism, postulating its existence with some further assumptions defines a generalized function called [Formula: see text] which permits a quasi-classical treatment of simple systems like the H atom or the 1D harmonic oscillator for which accurate quantum mechanical energies were previously reported. The so-defined [Formula: see text] is neither a traditional function nor a distribution, and it remains to be seen that any consistent mathematical approaches can be set up to deal with it rigorously. …”
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“…In fact, the size of these systems typically does not allow a full quantum-mechanical treatment needed to describe electron loss/gain in such a complex environment, where the redox process takes place. …”
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“…Here, machine learning is used to construct a Li potential model with quantum‐mechanical computational accuracy. Molecular dynamics simulations in this study with this model reveal two self‐healing mechanisms in a large Li‐metal system, viz. surface self‐healing, and bulk self‐healing. …”
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“…Chemical bonding theory is of utmost importance to chemistry, and a standard paradigm in which quantum mechanical interference drives the kinetic energy lowering of two approaching fragments has emerged. …”
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“…Also, these equations can be used to study the soliton self-frequency shift quantum mechanically. Finally, we simulate the obtained coupled stochastic generalized nonlinear Schrödinger in the mean case and compare our simulation results with experimental results.…”
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“…Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is optimized by the imaginary time evolution method. …”
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