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  1. 2421
    por de Gosson, Maurice A.
    Publicado 2014
    “…One apparently unnoticed consequence of this fact is that Schrödinger’s wave mechanics cannot be equivalent to Heisenberg’s more physically motivated matrix mechanics unless its observables are quantized using this rule, and not the more symmetric prescription proposed by Weyl in 1926, which has become the standard procedure in quantum mechanics. This observation confirms the superiority of Born–Jordan quantization, as already suggested by Kauffmann. …”
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    Born–Jordan Quantization and the Equivalence of the Schrödinger and Heisenberg Pictures
  2. 2422
    “…Emphasis was placed on fine tuning of the partial atomic charges and torsion angle parameters. Quantum mechanics calculations on model compounds provided the initial set of target data, and extensive molecular dynamics simulations of nucleotides and oligonucleotides in aqueous solutions were used for further refinement against experimental data. …”
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    Additive CHARMM force field for naturally occurring modified ribonucleotides
  3. 2423
    “…Here we analyze to what extent quantum thermodynamic relations are immune to the underlying mathematical formulation of quantum mechanics. As a main result, we show that the Jarzynski equality holds true for all non-hermitian quantum systems with real spectrum. …”
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    Non-hermitian quantum thermodynamics
  4. 2424
    “…The concept of parity-time symmetry (PT symmetry) originates from the canonical quantum mechanics and has become a hot topic recently. …”
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    Parity-Time Symmetry Breaking in Coupled Nanobeam Cavities
  5. 2425
    por Vaníček, Jiří, Cohen, Doron
    Publicado 2016
    “…Fidelity amplitude plays an important role both in the foundations of quantum mechanics and in its applications, such as time-resolved electronic spectroscopy. …”
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    Path integral approach to the quantum fidelity amplitude
  6. 2426
    por Ye, Ming-Yong, Lin, Xiu-Min
    Publicado 2016
    “…Here we show that FTL transmission of energy could also be achieved if the transmission were considered in the framework of non-relativistic quantum mechanics. In our transmission protocol a two-spin Heisenberg model is considered and the energy is transmitted by two successive local unitary operations on the initially entangled spins. …”
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    Energy transmission using recyclable quantum entanglement
  7. 2427
    “…The quantum mechanics/molecular mechanics (QM/MM) method (e.g., density functional theory (DFT)/MM) is important in elucidating enzymatic mechanisms. …”
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    How Many Conformations of Enzymes Should Be Sampled for DFT/MM Calculations? A Case Study of Fluoroacetate Dehalogenase
  8. 2428
    por Chen, Xiang-Jun
    Publicado 2017
    “…Rotating an atom’s wave function with the rotating electric field of a circularly polarized laser, I show the quantum mechanics for the atom is equivalent to that in a static electric field of the same magnitude and a tremendous static magnetic field which interacts with the atom in somewhat different ways. …”
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    Fundamental mechanism for all-optical helicity-dependent switching of magnetization
  9. 2429
    por Ligare, Martin
    Publicado 2017
    “…Pictorial representations of these classically evolving states provide a way to calculate the time evolution of ensembles of weakly coupled spins without the full machinery of quantum mechanics, offering insight to anyone who understands precession of magnetic moments in magnetic fields.…”
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    Manifestations of classical physics in the quantum evolution of correlated spin states in pulsed NMR experiments
  10. 2430
    “…In this work, we demonstrate how a projection-based embedding method can be applied to calculate coupled cluster (CCSD(T)) reaction profiles from quantum mechanics/molecular mechanics optimized pathways for this enzyme reaction. …”
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    Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding
  11. 2431
    “…This article is part of a discussion meeting issue ‘Foundations of quantum mechanics and their impact on contemporary society’.…”
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    The small stellated dodecahedron code and friends
  12. 2432
    “…In this work, a method that combines quantum mechanics and computational docking is used to generate an all-atom model of every putative intermediate formed in the context of the enzyme active site for tobacco epi-aristolochene synthase (TEAS). …”
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    Mechanistically informed predictions of binding modes for carbocation intermediates of a sesquiterpene synthase reaction
  13. 2433
    “…A possible mechanism of action of these compounds was determined by molecular modelling study using combined techniques of docking; molecular dynamics simulations and quantum mechanics calculations.…”
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    Synthesis, Analysis, Cholinesterase-Inhibiting Activity and Molecular Modelling Studies of 3-(Dialkylamino)-2-hydroxypropyl 4-[(Alkoxy-carbonyl)amino]benzoates and Their Quaternary Ammonium Salts
  14. 2434
    por Zhao, Xin-Dong, Sun, Wei-Feng, Zhao, Hong
    Publicado 2019
    “…The well agreement of experiments and quantum mechanics calculations suggests a prospective material modification strategy for achieving high-voltage polymer dielectric materials without nanotechnology difficulties as for nanodielectrics.…”
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    Enhanced Insulation Performances of Crosslinked Polyethylene Modified by Chemically Grafting Chloroacetic Acid Allyl Ester
  15. 2435
    “…Symmetry and conservation dominate modern fundamental physics both in quantum mechanics and in relativity theories. Symmetry stems from theoretical assumptions of no observability. …”
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    Lithium Compounds: Reduced Local Symmetry in Lithium Compound Li(2)SrSiO(4) Distinguished by an Eu(3+) Spectroscopy Probe (Adv. Sci. 16/2019)
  16. 2436
    “…Here, we use force field molecular dynamics simulations and quantum mechanics/molecular mechanics calculations with density functional theory and XMCQDPT2 methods to investigate the effect of the five most probable protonation forms of BV on structural stability, binding pocket interactions, and absorption spectra in the two photochromic states of DrBphP. …”
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    Protonation of the Biliverdin IXα Chromophore in the Red and Far-Red Photoactive States of a Bacteriophytochrome
  17. 2437
    “…We review the origin, properties, and trending applications of this modes and show how they can be well-understood by classical electrodynamics and quantum mechanics principles. Particularly important is the excitation mechanisms and practical approaches of such a unique resonance in tailoring high-response and efficient extreme-subwavelength hybrid nanophotonic devices. …”
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    Functional Charge Transfer Plasmon Metadevices
  18. 2438
    por Tošović, Jelena, Bren, Urban
    Publicado 2020
    “…For this purpose, its reactions with HO(•) and CCl(3)OO(•) radicals were simulated at physiological conditions using the quantum mechanics-based test for overall free-radical scavenging activity. …”
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    Antioxidative Action of Ellagic Acid—A Kinetic DFT Study
  19. 2439
    por Yang, Ciann-Dong, Kuo, Chung-Hsuan
    Publicado 2018
    “…Probability interpretation is the cornerstone of standard quantum mechanics. To ensure the validity of the probability interpretation, wavefunctions have to satisfy the square-integrable (SI) condition, which gives rise to the well-known phenomenon of energy quantization in confined quantum systems. …”
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    Quantization and Bifurcation beyond Square-Integrable Wavefunctions
  20. 2440
    por Dieks, Dennis
    Publicado 2018
    “…We also discuss how the paradox survives the transition to quantum mechanics, in spite of the symmetrization postulates.…”
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    The Gibbs Paradox and Particle Individuality
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