“…The information included in this work contributes to describing the molecular, topological, and quantum mechanical properties related to the larvicidal activity of monoterpenes and their derivatives.…”
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“…We investigated the origin of the differences using a quantum mechanical/molecular mechanical (QM/MM) approach. …”
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“…We perform a detailed study of these minima in five proteins and two oxidation states, using combined quantum mechanical and molecular mechanical (QM/MM) methods. …”
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“…Although being a semi-empirical quantum mechanical method, SCC DFTB inherently accounts for polarization and many-body contributions, which may become a limiting factor in purely force field-based simulation studies. …”
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“…Recent state-to-state experiments of methane scattering from Ni(111) and graphene-covered Ni(111) combined with quantum mechanical simulations suggest an intriguing correlation between the surface-induced vibrational energy redistribution (SIVR) during the molecule/surface scattering event and the catalytic activity for methane dissociation of the target surface (Werdecker, Phys. …”
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“…In this work, the twisting intramolecular charge transfer mechanism and fluorescent properties of the probe NI-VIS were studied in detail under quantum mechanical method. The low energy barrier among the different conformations of the probe indicated the occurrence of twisting intramolecular charge transfer due to the rotation of the aryl group in the probe molecule while within the low viscosity environment. …”
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“…By utilizing a quantum mechanical approach that incorporates distant-neighbor interactions, we demonstrate that the presence of topological interface states significantly enhances the second- and third-order nonlinear optical response of GNR heterojunctions that are created by merging two topologically inequivalent GNRs. …”
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“…The fundamental basis for absorption of polyene systems was described in detail in quantum mechanical terms. Applying the carbonium ion treatment to the visual chromophores retinal(1) and retinal(2) gives a very satisfactory explanation why these polyenes can be made to absorb in the visual region. …”
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“…We demonstrate that quantum-mechanical optimization of the hydrogen positions relative to their heavy-atom frames considerably improves the fit of experimental residual dipolar couplings to structural coordinates. …”
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“…In a class of frustrated magnets known as spin ice, magnetic monopoles emerge as classical defects and interact via the magnetic Coulomb law. With quantum-mechanical interactions, these magnetic charges are carried by fractionalized bosonic quasi-particles, spinons, which can undergo Bose–Einstein condensation through a first-order transition via the Higgs mechanism. …”
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“…Herein, we undertook quantum mechanical calculations of four mimetics, 1,5,9-triazacyclododedacane, 1,4,7,10-tetraazacyclododedacane, tris(4,5-dimethyl-2-imidazolyl)phosphine, and tris(2-benzimidazolylmethyl)amine, in their complexed form either with the Zn(2+) or the Co(2+) ion and studied their reaction coordinate for CO(2) hydration. …”
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“…This novel link with a well-known quantum mechanical experiment provides an additional method through which the quality of cloaks may be examined. …”
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“…The presented devices exhibit excellent current-voltage characteristics while occupying an ultra-small area with sub-10 nm dimensions and an ultimate thinness of a single atom. Quantum mechanical simulation results, based on the Extended Huckel method and Nonequilibrium Green's Function Formalism, show that a Graphene Self-Switching MISFED with a channel as short as 5 nm can achieve forward-to-reverse current rectification ratios exceeding 5000.…”
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“…In this work, we use an experimentally calibrated 3D quantum mechanically corrected device simulation to study the random dopant fluctuation (RDF) on DC characteristics of 16-nm-gate trapezoidal bulk fin-type field effect transistor (FinFET) devices. …”
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“…BACKGROUND: The desirable curation of 158,122 molecular geometries derived from the NCI set of reference molecules together with associated properties computed using the MOPAC semi-empirical quantum mechanical method and originally deposited in 2005 into the Cambridge DSpace repository as a data collection is reported. …”
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“…Here we show the detailed properties of the H-bonds associated with the Mn(4)CaO(5) cluster using a quantum mechanical/molecular mechanical approach. When O4 is taken as a μ-hydroxo bridge acting as a hydrogen-bond donor to water539 (W539), the S(0) redox state best describes the unusually short O4–O(W539) distance (2.5 Å) seen in the crystal structure. …”
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“…A gas-phase molecular ensemble coherently excited to have an oriented rotational angular momentum has recently emerged as an appropriate microscopic system to illustrate quantum mechanical behavior directly linked to classical rotational motion, which has a definite direction. …”
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“…Recent quantum mechanical calculations of the interaction energy of pairs of helium atoms are accurate and some include reliable estimates of their uncertainty. …”
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“…The potential energy landscape of these “bright” and “dark” states gives rise to a broad excited-state electronic absorption band over the entire mid-IR range that is probed for the first time and modeled by quantum mechanical calculations. The transient IR vibrational fingerprints observed in our studies allow for an unambiguous identification of the identity of the “dark” electronic excited state from which the photon’s energy is converted into motion, and thereby pave the way for tuning the quantum yield of future molecular rotors based on this structural motif.…”
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“…In addition, the reaction energy of formation of the most abundance degradation product HEIA was calculated using quantum mechanical calculation.…”
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