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  1. 2741
    “…Aggregation-induced emission (AIE) spectra accompanied by excited state intramolecular proton transfer (ESIPT) for two triphenylamine salicylaldehyde derivatives (namely, TS and TS-OMe) are investigated by performing molecular spectral and dynamics simulations associated with the hybrid quantum mechanics/molecular mechanics (QM/MM) at the quantum level of the time-dependent density functional theory. …”
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    Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simulations
  2. 2742
    “…In this paper, we have combined molecular dynamics simulations and quantum mechanics/molecular mechanics calculations to analyze how the COX-2 catalytic mechanism is modified in the Gly526Ser mutant. …”
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    Unraveling how the Gly526Ser mutation arrests prostaglandin formation from arachidonic acid catalyzed by cyclooxygenase-2: a combined molecular dynamics and QM/MM study
  3. 2743
    “…To elucidate the mechanisms involved in the unique specificity of d-aminopeptidase, we performed quantum mechanics/molecular mechanics simulations of its polymerization reaction and determined the energy barriers presented by the chiral substrates. …”
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    Computational study on the polymerization reaction of d-aminopeptidase for the synthesis of d-peptides
  4. 2744
    “…This reveals a fundamental connection between these two appealing structures and some fundamental tools in quantum mechanics and quantum computation. More precisely, we prove that the complement of a classically embedded hexagon does not provide a Mermin–Peres-like proof of the Kochen–Specker theorem whereas that of a skewly-embedded one does.…”
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    Three-qubit-embedded split Cayley hexagon is contextuality sensitive
  5. 2745
    “…For each molecular class, we will present the representatives and summarize the recent insights on the molecular structure and internal dynamics and how they help to advance the field of quantum mechanics.…”
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    The LAM of the Rings: Large Amplitude Motions in Aromatic Molecules Studied by Microwave Spectroscopy
  6. 2746
    “…The expression “quantum materials” identifies materials whose properties “cannot be described in terms of semiclassical particles and low-level quantum mechanics”, i.e., where lattice, charge, spin and orbital degrees of freedom are strongly intertwined. …”
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    From Quantum Materials to Microsystems
  7. 2747
    “…First, we optimised the model based on quantum mechanics calculations and all-atom reference simulations, in combination with available experimental data. …”
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    Modelling structural properties of cyanine dye nanotubes at coarse-grained level
  8. 2748
    “…Our analysis includes quantum mechanics calculations and Cambridge Structure Database (CSD) queries to define the ideal conformation of these ligands, geometry analysis of PDB deposits regarding several quality factors, and a search for homologous structures to identify other small molecules that could bind in place of the parasitic ligand. …”
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    Analysis of protein structures containing HEPES and MES molecules
  9. 2749
    “…Here, we show that a previously unexplored type of spectroscopy of the hitherto largely neglected toroidal dipolar interaction becomes feasible if, apart from the classical r × r × p toroidal dipole density term responsible for the toroidal transitions in metamaterials, the spin-dependent r × σ term (which only occurs in relativistic quantum mechanics) is taken into account. Toroidal dipole operators are odd under parity and time-reversal symmetries; toroidal dipole transitions can therefore be distinguished from electric multipole and magnetic dipole transitions.…”
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    Toroidal optical transitions in hydrogen-like atoms
  10. 2750
    por Shapshak, Paul
    Publicado 2022
    “…This understanding is required for future advances, just as innovations in classical physics, quantum mechanics, particle physics, biophysics, chemistry, biochemistry, and molecular biology were required for the breakthroughs and advances in biology and virology, from the last century to the present - thus, the need for innovations and applications in neutrino particle physics research.…”
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    Neutrino communication, intergalactic transit, and Astrobiology
  11. 2751
    “…In this study, we used proton-affinity calculations with semi-empirical quantum mechanics and microsecond long equilibrium molecular dynamics simulations to investigate mechanistic roles of structural conformation and chemical environment in dictating spontaneous degradation of Asn and Asp residues in 131 clinical-stage therapeutic antibodies. …”
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    Deciphering deamidation and isomerization in therapeutic proteins: Effect of neighboring residue
  12. 2752
    “…Unfortunately, precise quantum mechanics calculations are not feasible for large biological systems; hence, simpler calculation methods are required. …”
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    The Role of Electrostatic Interactions in IFIT5-RNA Complexes Predicted by the UBDB+EPMM Method
  13. 2753
    por Gill, Richard D.
    Publicado 2022
    “…Conventional elementary mathematical descriptions of quantum mechanics take “measurement” to be a primitive concept. …”
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    Schrödinger’s Cat Meets Occam’s Razor
  14. 2754
    “…The Sequential Quantum Mechanics/Molecular Mechanics scheme has been enacted to perform a systematic investigation of the polarizability (α) and first hyperpolarizability (β) responses at the water–vacuum interface. …”
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    Investigation of the Second Harmonic Generation at the Water–Vacuum Interface by Using Multi‐Scale Modeling Methods
  15. 2755
    “…Here, we examined, at the quantum mechanics/molecular mechanics (QM/MM) level, the effect of confinement inside CNTs on nucleophilic substitution (S(N)2) and elimination (syn-E2 and anti-E2) using as a model system the reaction between ethyl chloride and chloride. …”
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    Deciphering the Reactive Pathways of Competitive Reactions inside Carbon Nanotubes
  16. 2756
    “…Here, we report a detailed comparative picture of the molecular motion at the atomic level in the presence and absence of explicit solvent. Our hybrid quantum mechanics/molecular mechanics (QM/MM) excited state simulations reveal that, although the energy landscape is slightly modulated by the solvation, the light-induced motion is dominated by a bending-assisted pedalo-type motion independent of the solvation. …”
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    Modus Operandi of a Pedalo-Type Molecular Switch: Insight from Dynamics and Theoretical Spectroscopy
  17. 2757
    “…The patterns in the hydrogen spectrum helped to establish the emerging theory of quantum mechanics, which we now know governs the world at the atomic scale. …”
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    Observation of the 1S–2P Lyman-$\alpha$ transition in antihydrogen
  18. 2758
    por Dittrich, Walter
    Publicado 2001
    Tabla de Contenidos: “…Fundamental Principles of Quantum Mechanics -- 17. Functional Derivative Approach -- 18. …”
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    Classical and quantum dynamics : from classical paths to path integrals
  19. 2759
    por Jue, Thomas
    Publicado 2009
    “…Volume I: Fundamental Concepts in Biophysics Editor Thomas Jue, PhD In Fundamental Concepts in Biophysics, prominent professors have established a foundation for the study of biophysics related to the following topics: Mathematical Methods in Biophysics Quantum Mechanics Basic to Biophysical Methods Computational Modeling of Receptor–Ligand Binding and Cellular Signaling Processes Fluorescence Spectroscopy Electrophysiological Measurements of Membrane Proteins Single-Particle Tracking NMR Measurement of Biomolecule Diffusion About the Editor Thomas Jue is a Professor in the Department of Biochemistry and Molecular Medicine at the University of California Davis. …”
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    Fundamental Concepts in Biophysics
  20. 2760
    por Romano, Antonio Enea
    Publicado 2012
    “…This suggests the existence of a limit about of the amount of information that cosmological observations can reveal about our Universe that no experiment could ever overcame, conceptually similar to what happens in quantum mechanics.…”
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    On a principle of cosmological uncertainty
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