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  1. 2541
    “…The 2D structure and relative configuration of 1 were initially determined via analysis of 1D and 2D NMR spectroscopic data and the assignment was confirmed by quantum mechanics-based NMR chemical shift calculations. …”
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    Holophyllane A: A Triterpenoid Possessing an Unprecedented B-nor-3,4-seco-17,14-friedo-lanostane Architecture from Abies holophylla
  2. 2542
    por Masanes, Lluís, Oppenheim, Jonathan
    Publicado 2017
    “…Here, we provide a derivation of the principle that applies to arbitrary cooling processes, even those exploiting the laws of quantum mechanics or involving an infinite-dimensional reservoir. …”
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    A general derivation and quantification of the third law of thermodynamics
  3. 2543
    “…Herein, we used a homology-based computational approach to predict the three-dimensional structure of archaerhodopsin-3, and a Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid approach with high-level multireference ab initio methodology (SORCI+Q/AMBER) to model optical properties of this protein. …”
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    A voltage-dependent fluorescent indicator for optogenetic applications, archaerhodopsin-3: Structure and optical properties from in silico modeling
  4. 2544
    “…Quantum mechanics admits correlations that cannot be explained by local realistic models. …”
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    Experimental demonstration of nonbilocal quantum correlations
  5. 2545
    “…In this study, the nature of the entatic state is investigated through density functional theory‐based hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations. …”
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    A QM/MM study of the nature of the entatic state in plastocyanin
  6. 2546
    “…The unification of the theory of relativity and quantum mechanics is a long-standing challenge in contemporary physics. …”
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    Experimental test of photonic entanglement in accelerated reference frames
  7. 2547
    “…We observe an upper bound of less than one particle in a hundred deviating from the expectations of quantum mechanics over a broad range of transverse momenta and de Broglie wavelength.…”
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    In search of multipath interference using large molecules
  8. 2548
    por Krämer, Lea, del Rio, Lídia
    Publicado 2018
    “…This article is part of a discussion meeting issue ‘Foundations of quantum mechanics and their impact on contemporary society’.…”
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    Operational locality in global theories
  9. 2549
    “…We present a computational study combining different state-of-the-art techniques, including hybrid quantum mechanics/molecular mechanics schemes and high-level quantum chemical methods, to properly describe the hydrogen-bonding pattern between the retinal chromophore and its counterions in channelrhodopsin-2 Wild-Type and C128T mutant. …”
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    Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant
  10. 2550
    por Kong, De-Xin, Lv, Fang, Hu, Ben, Cao, Li-Min
    Publicado 2018
    “…In this article, molecular shape superimposing and quantum mechanics calculation were employed to elucidate the differences between MG, CV, and their reduced chromatic forms (leucomalachite green, LMG and leucocrystal violet, LCV). …”
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    Theoretical Calculation and Experimental Verification Demonstrated the Impossibility of Finding Haptens Identifying Triphenylmethane Dyes and Their Leuco Metabolites Simultaneously
  11. 2551
    “…We report a combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics and time-dependent density functional (TDDFT) study of metal-mediated deoxyribonucleic acid (M-DNA) nanostructures. …”
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    Optical Properties of Silver-Mediated DNA from Molecular Dynamics and Time Dependent Density Functional Theory
  12. 2552
    “…In light of the increasing desire for and accelerated development of quantum mechanics (QM)-parameterized interaction models, we reexamine whether the classical treatment is sufficient for a simple but crucial chemical species: alkanes. …”
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    On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations
  13. 2553
    “…1D and 2D NMR investigations as well as computational studies, including static quantum-mechanics calculations, density function theory formalism, and classical molecular dynamics, were applied to determine the protonation sites in the thermolabile protecting group (TPG) containing a 2-pyridynyl moiety within its structure. …”
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    Experimental and computational studies on a protonated 2-pyridinyl moiety and its switchable effect for the design of thermolytic devices
  14. 2554
    “…Free-energy surfaces of the bisubstrate intermediates interconversions computed with quantum mechanics/molecular mechanics (QM/MM) methods and experimental assessment of the corresponding kinetics indicate that the species is the most abundant productive intermediate along the reaction coordinate, whereas accumulation of the covalent bisubstrate species largely occurs in a parallel nonproductive pathway. …”
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    Parallel reaction pathways and noncovalent intermediates in thymidylate synthase revealed by experimental and computational tools
  15. 2555
    “…We study the extent of quantum gravitational effects in the internal region of non-singular, Hayward-like solutions of Einstein’s field equations according to the formalism known as horizon quantum mechanics. We grant a microscopic description to the horizon by considering a huge number of soft, off-shell gravitons, which superimpose in the same quantum state, as suggested by Dvali and Gomez. …”
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    Horizon quantum fuzziness for non-singular black holes
  16. 2556
    “…Through these biosynthetic studies, we exhibit several computational methods, including density functional theory (DFT) calculations, theozyme calculation, docking simulation, molecular dynamics (MD) simulation, and quantum mechanics/molecular mechanics (QM/MM) calculation. …”
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    Acceleration of Mechanistic Investigation of Plant Secondary Metabolism Based on Computational Chemistry
  17. 2557
    “…We have conducted Molecular Dynamics (MD) and Quantum Mechanics/Molecular Mechanics (QM/MM) MD simulations of the synthesis of Polycaprolactone—Polyethylene Glycol (PCL—PEG) model co-polymers. …”
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    Enzymatic Polymerization of PCL-PEG Co-polymers for Biomedical Applications
  18. 2558
    “…An original multiscale protocol, making use of molecular dynamics (MD) simulations and quantum mechanics/molecular mechanics (QM/MM) calculations, allowed us to compare the theoretical and experimental circular dichroism spectra of the different DNA topologies, readily providing atomic-level details of the CHE–DNA binding modes. …”
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    Targeting G-quadruplexes with Organic Dyes: Chelerythrine–DNA Binding Elucidated by Combining Molecular Modeling and Optical Spectroscopy
  19. 2559
    “…However, as a probabilistic theory, quantum-mechanical retrodiction is a nontrivial problem that has been investigated for a long time, of which the Mean King Problem is one of the most extensively studied issues. …”
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    Experimental Test of Tracking the King Problem
  20. 2560
    “…The configurations of their stereogenic centers were successfully assigned using a combination of quantum mechanics–based computational methods for calculating the NMR shielding tensor (DP4 and CP3) as well as electronic circular dichroism (ECD) along with a modified version of Mosher’s method. …”
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    Donghaecyclinones A–C: New Cytotoxic Rearranged Angucyclinones from a Volcanic Island-Derived Marine Streptomyces sp.
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