Mostrando 3,981 - 4,000 Resultados de 4,830 Para Buscar '"quantum mechanics"', tiempo de consulta: 1.81s Limitar resultados
  1. 3981
    “…The quantum mechanical density functional theory (DFT) approach was used to analyze vibrational spectroscopy for the title compound 2-chloroquinoline-3-carboxaldehyde, and the observations were compared to experimental results. …”
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  2. 3982
    por Sun, Yinqian, Zeng, Yi, Zhang, Tielin
    Publicado 2021
    “…Here, we propose a quantum superposition spiking neural network (QS-SNN) inspired by quantum mechanisms and phenomena in the brain, which can handle reversal of image background color. …”
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  3. 3983
    “…We have now redetermined this structure with X-ray diffraction data at 0.70 Å resolution collected at 153 K using Ag Kα radiation. Combined quantum mechanical methods (ORCA) and computation of non-spherical scattering form factors (NoSpherA2) allowed the refinement of the shape of the water mol­ecule with anisotropic H atoms, despite the presence of heavy elements in the crystal. …”
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  4. 3984
    por Zhou, Shaoyuan, Wang, Yingjie, Gao, Jiali
    Publicado 2021
    “…A range of decarboxylation reactions of organic acids with rates spanning nearly 30 orders of magnitude have been examined through dual-level combined quantum mechanical and molecular mechanical simulations to help elucidate the origin of solvation-induced free energy barriers for decarboxylation and the reverse carboxylation reactions in water.…”
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  5. 3985
    “…Electrical conductivity measurements of pressed pellets reveal a high intrinsic electrical conductivity of up to 10(−3) S cm(−1). Quantum mechanical calculations predict Fe‐HHTP‐MOF to be an efficient electron conductor, exhibiting continuous charge‐carrier pathways throughout the structure.…”
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  6. 3986
    “…We present a new robust simulation method anchored in rigorous ab initio quantum mechanical calculations of explicit atomistic models, without any indeterminate parameters to compute and gain insight into the dielectric spectra of small proteins under different conditions. …”
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  7. 3987
    por Fakhri, H., Sayyah-Fard, M.
    Publicado 2021
    “…The coherent states in the parity deformed analog of standard boson Glauber coherent states are generated, which admit a resolution of unity with a positive measure. The quantum-mechanical nature of the light field of these para-Bose states is studied, and it is found that para-Bose order plays an important role in the nonclassical behaviors including photon antibunching, sub-Poissonian statistics, signal-to-quantum noise ratio, quadrature squeezing effect, and multi-peaked number distribution. …”
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  8. 3988
    por Kondo, Hiroko X., Takano, Yu
    Publicado 2022
    “…Here, we analyzed the fluctuation in heme distortion in the protein environment for hemoglobin and myoglobin using molecular dynamics (MD) simulations and quantum mechanical (QM) calculations as well as statistical analysis of the protein structures of hemoglobin and myoglobin stored in Protein Data Bank. …”
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  9. 3989
    “…Our enzyme assays supported by biostructural analyses demonstrate that SETD3 has a broader substrate scope beyond histidine, including N‐nucleophiles on the aromatic and aliphatic side chains. Quantum mechanical/molecular mechanical molecular dynamics and free‐energy simulations provide insight into binding geometries and the free energy barrier for the enzymatic methyl transfer to histidine mimics, further supporting experimental data that histidine is the superior SETD3 substrate over its analogs. …”
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  10. 3990
  11. 3991
    “…Here, we propose а molecular engineering methodology for the continuous cocrystallization process, based on Raman spectra measured experimentally with a probe and from quantum mechanical calculations. Using molecular dynamics simulations, the theoretical Raman spectra were calculated from first principles for local mixture structures under an external shear force at various temperatures. …”
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  12. 3992
    “…These dynamic structure factor differences are calculated from thermally smeared quantum mechanical electron densities based on wavefunctions that include or exclude electron correlation and relativistic effects. …”
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  13. 3993
    por Racioppi, Stefano, Rahm, Martin
    Publicado 2021
    “…This work describes a quantum‐mechanical framework that enables a combination of ideas from three approaches common for the analysis of chemical bonds: energy decomposition analysis (EDA), quantum chemical topology, and molecular orbital (MO) theory. …”
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  14. 3994
    “…In this work, we used the hybrid quantum mechanical/molecular mechanical approach to evaluate whether a water molecule present in the active site might act as a nucleophile upon formation of the new C−O bond, a hypothesis recently suggested in the literature. …”
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  15. 3995
    “…In particular, the bond dissociation of the relevant radical anion is disassembled at a molecular level, exploiting quantum mechanical calculations including steady-state, equilibrium and dissociation dynamics via dynamic reaction coordinate (DRC) calculations. …”
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  16. 3996
    por Yamacli, Serhan, Avci, Mutlu
    Publicado 2022
    “…The DFT computations are performed without fragmenting the interfaces to involve longer-range quantum mechanical interactions for improving accuracy. …”
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  17. 3997
    por Balzer, Daniel, Kassal, Ivan
    Publicado 2022
    “…However, understanding the mechanism requires a kinetic model of delocalized charge separation, which has proven difficult because it involves tracking the correlated quantum-mechanical motion of the electron and the hole in large simulation boxes required for disordered materials. …”
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  18. 3998
  19. 3999
    “…On the other hand, the membrane, the cavity field, and the intrinsic two-level atoms are treated quantum mechanically. We show that the mean excitation of the three systems can be stable, periodically oscillating, or in a chaotic state depending on the strength of the coupling between them. …”
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  20. 4000
    “…Here, taking the fused in sarcoma (FUS) solution as an example, we comprehensively reveal the underlying mechanism by which ATP regulates phase separation by combining the semiempirical quantum mechanical method, mean-field theory, and molecular simulation. …”
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