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  1. 4301
    “…To determine the conduction mechanism, the AC conductivity and its frequency exponent have been analysed in this work by a theoretical model based on quantum mechanical tunnelling: the non-overlapping small polaron tunnelling model.…”
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    Electrical, dielectric properties and study of AC electrical conduction mechanism of Li(0.9)□(0.1)NiV(0.5)P(0.5)O(4)
  2. 4302
    “…Here, we study all three with combined quantum mechanical (QM) and molecular mechanical (QM/MM) methods, including calculations with large basis sets, very large QM regions (803 atoms) and QM/MM free-energy perturbations. …”
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    QM/MM study of the reaction mechanism of sulfite oxidase
  3. 4303
    “…Learnable representations still struggle to deal with complex tasks under data scarcity and highly imbalanced classification. For quantum mechanical and biophysical datasets, the use of physics-aware featurizations can be more important than choice of particular learning algorithm.…”
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    MoleculeNet: a benchmark for molecular machine learning
  4. 4304
    “…Data produced by a computer implementation of the simulator agrees with the quantum mechanical formulas.…”
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    Maximally nonlocal Clauser-Horne-Shimony-Holt scenarios
  5. 4305
    “…Instead, by applying an electron wave model by Bergmann, a contribution to the mobility suppression due to the large de Broglie wavelength in β-Ga(2)O(3) is proposed as a limiting quantum mechanical size effect.…”
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    Transport Properties and Finite Size Effects in β-Ga(2)O(3) Thin Films
  6. 4306
    por Baronio, Cesare M., Barth, Andreas
    Publicado 2020
    “…However, the interpretation of the experimental results is hampered because the theoretical description of the amide I spectrum is still under development. Quantum mechanical calculations, for example, using density functional theory (DFT), can be used to study the amide I spectrum of small systems, but the high computational cost makes them inapplicable to proteins. …”
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    The Amide I Spectrum of Proteins—Optimization of Transition Dipole Coupling Parameters Using Density Functional Theory Calculations
  7. 4307
    “…The nature of the intermolecular interaction is also examined by quantum‐mechanical computational protocols. These suggest that the desolvation penalty, which is particularly low for the B(21)H(18) (−) anion, is the decisive factor for its high binding strength. …”
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    Face‐Fusion of Icosahedral Boron Hydride Increases Affinity to γ‐Cyclodextrin: closo,closo‐[B(21)H(18)](−) as an Anion with Very Low Free Energy of Dehydration
  8. 4308
    “…Quantum mechanical systems with long-range interactions between quasiparticles provide a promising platform for coherent quantum information technology. …”
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    Long-range focusing of magnetic bound states in superconducting lanthanum
  9. 4309
    “…Recent crystal structures of the KDEL receptor in the apo and peptide bound state suggested that peptide binding drives the formation of a short-hydrogen bond that locks the KDEL sequence in the receptor and activates the receptor for COPI binding in the cytoplasm. Using quantum mechanical calculations we demonstrate that the strength of this short hydrogen bond is reinforced following protonation of a nearby histidine, providing a conceptual link between receptor protonation and KDEL peptide binding. …”
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    The KDEL trafficking receptor exploits pH to tune the strength of an unusual short hydrogen bond
  10. 4310
    “…According to the quantum mechanical and molecular dynamics calculations, the fluorinated ether diluents showed a miscibility behavior in HC TMP-based electrolyte. …”
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    Theoretically predicting the feasibility of highly-fluorinated ethers as promising diluents for non-flammable concentrated electrolytes
  11. 4311
    por Saito, Toru, Takano, Yu
    Publicado 2021
    “…The free energy profiles are calculated by means of a combined quantum mechanical and molecular mechanical (QM/MM) method coupled with the adaptive biasing force (ABF) method. …”
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    Spin‐projected QM/MM Free Energy Simulations for Oxidation Reaction of Guanine in B−DNA by Singlet Oxygen
  12. 4312
    “…Based on our theoretical formalism, we introduce a concrete proposal for experimentally inferring the low-frequency quantum response of metals from quantum shifts of the acoustic graphene plasmons dispersion, and demonstrate that the high field confinement of acoustic graphene plasmons can resolve intrinsically quantum mechanical electronic length-scales with subnanometer resolution. …”
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    Quantum surface-response of metals revealed by acoustic graphene plasmons
  13. 4313
    “…Hydrogen bonding effects, within a protein-MIP complex, were investigated using computational methods and Fourier transform infrared (FTIR) spectroscopy. The quantum mechanical calculations predictions of a red shift of the monomer carbonyl peak is borne-out within FTIR spectra, with three of the MIPs, acrylamide, N-(hydroxymethyl) acrylamide, and N-(hydroxyethyl) acrylamide, showing peak downshifts of 4, 11, and 8 cm(−1), respectively.…”
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    Evaluation of acrylamide-based molecularly imprinted polymer thin-sheets for specific protein capture—a myoglobin model
  14. 4314
    “…The results highlight the potential of transformer architectures for predicting quantum mechanical (QM) molecular properties.…”
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    A community-powered search of machine learning strategy space to find NMR property prediction models
  15. 4315
    “…By combining large-scale classical and quantum mechanical simulations with cryo-electron microscopy data, we resolve here molecular details of conformational changes linked to proton pumping in the mammalian complex I. …”
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    Deactivation blocks proton pathways in the mitochondrial complex I
  16. 4316
    “…Interatomic potentials derived with Machine Learning algorithms such as Deep-Neural Networks (DNNs), achieve the accuracy of high-fidelity quantum mechanical (QM) methods in areas traditionally dominated by empirical force fields and allow performing massive simulations. …”
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    Teaching a neural network to attach and detach electrons from molecules
  17. 4317
    “…This is because quantized response has always been connected to topology via linear response theory that assumes a quantum mechanical ground state. Yet, classical systems can carry arbitrarily amounts of energy in each mode, even while possessing the same number of measurable edge states as their topological winding. …”
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    Quantized classical response from spectral winding topology
  18. 4318
    por Thaler, Stephan, Zavadlav, Julija
    Publicado 2021
    “…In molecular dynamics (MD), neural network (NN) potentials trained bottom-up on quantum mechanical data have seen tremendous success recently. …”
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    Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  19. 4319
    por Choi, Jeong Ryeol
    Publicado 2021
    “…While the resultant time-varying uncertainty product is always larger than (or, at least, equal to) its quantum-mechanically allowed minimal value ([Formula: see text] ), it is smallest whenever the wave constitutes a belly or a node. …”
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    Analysis of light-wave nonstaticity in the coherent state
  20. 4320
    “…Additionally, the values of quantum conductance are influential and can depolarize the membrane potential according to the quantum version of the GHK equation. The quantum mechanism of depolarization is distinct from other mechanisms because the quantum model suggests that protons can directly depolarize the membrane potential, and not only through indirect effects as proposed by other mechanisms in the literature. …”
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    Proton Quantum Tunneling: Influence and Relevance to Acidosis-Induced Cardiac Arrhythmias/Cardiac Arrest
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