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  1. 3681
    “…We have applied semiclassical quantum mechanical techniques for the calculation of absorption spectra by taking into account the Fano effects on the ground state of bacteriorhodopsin. …”
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    Real-Time UV-Visible Spectroscopy Analysis of Purple Membrane-Polyacrylamide Film Formation Taking into Account Fano Line Shapes and Scattering
  2. 3682
    “…Our analysis reveals the subtle interplay of competing directional and nondirectional interactions in the emergence of structure and provides unprecedented input for the structural comparison with quantum mechanical models. This approach focuses on—but is not limited to—the model case of xenon condensation and goes significantly beyond the well-established statistical size analysis of clusters in atomic or molecular beams by mass spectrometry.…”
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    Interplay of weak interactions in the atom-by-atom condensation of xenon within quantum boxes
  3. 3683
    “…In this study, we used quantum mechanical calculations to predict the plausibility of using the Rh-catalysed intermolecular (5+2) cycloaddition of 3-acyloxy-1,4-enynes and cycloalkenes to produce fused seven-membered carbocycles. …”
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    Computational Prediction of One-Step Synthesis of Seven-membered Fused Rings by (5+2) Cycloaddition Utilising Cycloalkenes
  4. 3684
    “…We present our approach for a consistent, fully quantum mechanical description of the magnetization reversal process in natural and artificial atomic systems by means of short magnetic pulses. …”
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    Magnetic reversal dynamics of a quantum system on a picosecond timescale
  5. 3685
    por Park, Sang Han, Kwon, Soonnam
    Publicado 2016
    “…Angle-resolved photoemission spectroscopy (ARPES) data on electronic structure are difficult to interpret, because various factors such as atomic structure and experimental setup influence the quantum mechanical effects during the measurement. Therefore, we simulated ARPES of nano-sized molecules to corroborate the interpretation of experimental results. …”
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    Modeling angle-resolved photoemission of graphene and black phosphorus nano structures
  6. 3686
    “…Multireference quantum mechanical calculations indicate that this SMM behavior originates from an anisotropic ground doublet stabilized by spin–orbit coupling. …”
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    A low spin manganese(iv) nitride single molecule magnet
  7. 3687
    por Park, Kyoungwon, Weiss, Shimon
    Publicado 2017
    “…This study presents quantum mechanical calculations, including Auger recombination rates, of the quantum-confined Stark effect in membrane-embedded semiconducting nanoparticles, examines their possible utility as membrane voltage sensors, and provide design rules for their structure and composition.…”
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    Design Rules for Membrane-Embedded Voltage-Sensing Nanoparticles
  8. 3688
    por Chu, Dongil, Lee, Young Hee, Kim, Eun Kyu
    Publicado 2017
    “…Superior functionalities, such as a current rectification ratio of up to 400,000 and a switching ratio of higher than 10(6) at room temperature, are realized by quantum-mechanical tunneling of majority and minority carriers across the barrier. …”
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    Selective control of electron and hole tunneling in 2D assembly
  9. 3689
    “…Quantum mechanical calculations at various levels of theory indicate that charges (both “+” and “–”) on organic polymers can be stabilized by radicals on nearby polymer chains. …”
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    Theoretical basis for the stabilization of charges by radicals on electrified polymers
  10. 3690
    “…In this work, we show that the C−At “organometalloid” bond can be cleaved by oxidative dehalogenation induced by oxidants such as permanganates, peroxides or hydroxyl radicals. Quantum mechanical calculations demonstrate that astatobenzoates are more sensitive to oxidation than iodobenzoates, and the oxidative deastatination rate is estimated to be about 6 × 10(6) faster at 37 °C than the oxidative deiodination one. …”
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    Targeted radionuclide therapy with astatine-211: Oxidative dehalogenation of astatobenzoate conjugates
  11. 3691
    por Costes, Michel, Naulin, Christian
    Publicado 2016
    “…They are ascribed as shape and Feshbach resonances by comparison with the results of close coupling quantum mechanical calculations performed concomitantly on accurate potential energy surfaces.…”
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    Observation of quantum dynamical resonances in near cold inelastic collisions of astrophysical molecules
  12. 3692
    “…In this work we study the structure and energetics of triple junctions in graphene using a multiscale modelling approach based on combining the phase field crystal approach with classical molecular dynamics simulations and quantum-mechanical density functional theory calculations. …”
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    Energetics and structure of grain boundary triple junctions in graphene
  13. 3693
    “…Pairwise-additive models of vdW interactions are ubiquitous, but neglect their true quantum-mechanical many-body nature. In this perspective we focus on recent developments and applications of methods that can capture collective and many-body effects in vdW interactions. …”
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    van der Waals dispersion interactions in molecular materials: beyond pairwise additivity
  14. 3694
    “…However, most weak value experiments reported to date do not require quantum mechanical descriptions, as they only exploit the classical wave nature of the physical systems. …”
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    Direct quantum process tomography via measuring sequential weak values of incompatible observables
  15. 3695
    “…We show that rate constants for racemization (measured by ourselves and others) correlate well with deprotonation energies from quantum mechanical (QM) and group contribution calculations. …”
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    Quantitative Prediction of Rate Constants for Aqueous Racemization To Avoid Pointless Stereoselective Syntheses
  16. 3696
    “…The dynamics of [Formula: see text] dications after x-ray-induced Auger decay and their probing with a delayed infrared probe pulse are theoretically investigated based on a quantum-mechanical model including all relevant electronic states for which wave-packet calculations on ab-initio potential energy curves are performed. …”
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    Time-resolved x-ray/optical pump-probe simulations on N(2) molecules
  17. 3697
    “…The present research opens new opportunities for quantum-mechanical engineering of the chemical and magnetic ordering in tetrataenite.…”
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    Density Functional Theory description of the order-disorder transformation in Fe-Ni
  18. 3698
    “…[Image: see text] The mechanistic pathways of metal-catalyzed pentannulation and hexannulation of aromatic enediyne were studied quantum mechanically with Pt and Au salts. In agreement with the experimental facts, our result shows that the pentannulation favors over the hexannulation under Pt-catalyzed conditions and the reverse possibility favors when the Pt salt is replaced with an Au one. …”
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    Au-Catalyzed Hexannulation and Pt-Catalyzed Pentannulation of Propargylic Ester Bearing a 2-Alkynyl-phenyl Substituent: A Comparative DFT Study
  19. 3699
    “…This indicates that this reaction is governed by quantum mechanical tunneling, albeit involving a substantial motion of the carbon atom (∼1 Å). …”
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    Real-Space Observation of Quantum Tunneling by a Carbon Atom: Flipping Reaction of Formaldehyde on Cu(110)
  20. 3700
    “…Our observation together with a simplified phenomenological model suggests that the process of laser desorption needs to be further developed and the contribution of quantum mechanical processes should be revisited to account for these data. …”
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    Enantiospecific Desorption Triggered by Circularly Polarized Light
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