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  1. 3601
    “…A crystallographic inversion centre is located at the mid-point of the bond common to both rings, in the central naphthalene unit. Quantum-mechanical ab initio calculations on the isolated mol­ecule showed that the minimum energy configuration occurs when the naphthalene ring system and the pyrrolyl groups deviate only slightly from perpendicularity. …”
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    1,5-Bis(2,5-dimethyl-1H-pyrrol-1-yl)naphthalene
  2. 3602
    “…The onset of life can be driven by: (a) the critical fluctuations at the protonic percolation threshold in membrane transport; (b) the stochastic resonance in biological systems, a mechanism that can exploit external and self-generated noise in order to gain efficiency in signal processing; and (c) the shape resonance (or Fano resonance or Feshbach resonance) in the association and dissociation processes of bio-molecules (a quantum mechanism that could play a key role to establish a macroscopic quantum coherence in the cell).…”
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    Far from Equilibrium Percolation, Stochastic and Shape Resonances in the Physics of Life
  3. 3603
    “…These results advance our understanding of the relationship between conduction and plasmonics, and the fundamental quantum mechanical behaviours of plasmonic coupling.…”
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    Tracking Optical and Electronic Behaviour of Quantum Contacts in Sub-Nanometre Plasmonic Cavities
  4. 3604
    “…It captures the quantum mechanical effects governing the complex surface reconstructions of silicon, predicts the stability of different classes of molecules with chemical accuracy, and distinguishes active and inactive protein ligands with more than 99% reliability. …”
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    Machine learning unifies the modeling of materials and molecules
  5. 3605
    “…It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3d transition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.…”
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    Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty
  6. 3606
    “…We find that classical methods, e.g. basin-hopping (BH), give results that qualitatively agree with quantum mechanical methods such as path integral Monte Carlo, diffusion Monte Carlo and quantum free energy, regarding both energies and the solvation structures that are formed. …”
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    Lithium ions solvated in helium
  7. 3607
    “…We refer also to tantalizing new observations that suggest quasispecies behavior in prions, perhaps as a result of the same quantum-mechanical indeterminations that underlie protein conformation and error-prone replication in genetic systems. …”
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    Quasispecies as a matter of fact: Viruses and beyond
  8. 3608
    “…The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. …”
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    Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study
  9. 3609
    “…The data are supported with quantum mechanical calculations. A comprehensive discussion of the HNO reaction with thiolates is provided.…”
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    Kinetics of Azanone (HNO) Reactions with Thiols: Effect of pH
  10. 3610
    “…[Image: see text] Monopropargyloxy-tripropoxy-calix[4]arene 1 was subjected to a propargyl Claisen rearrangement to give unusual calix[3]arene[1]chromene and homocalix[3]arene[1]benzofuran macrocycles. Quantum mechanical density functional theory calculations indicated that an initial [3,3] sigmatropic reaction affords a highly reactive allene intermediate, stabilized by two main diradical pathways leading to six- and five-membered oxygenated rings. …”
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    Unusual Calixarenes Incorporating Chromene and Benzofuran Moieties Obtained via Propargyl Claisen Rearrangement
  11. 3611
    por Bonilla-Licea, Moise, Schuch, Dieter
    Publicado 2021
    “…Concerning the quantum mechanical uncertainties of position and momentum, however, this is not so obvious at first sight. …”
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    Uncertainty Relations in the Madelung Picture
  12. 3612
    “…Moreover, mechanistic hypotheses were formulated on the basis of experimental findings and detailed DFT quantum-mechanical simulations were carried out to confirm, step by step, the proposed reaction paths.…”
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    Totally green cellulose conversion into bio-oil and cellulose citrate using molten citric acid in an open system: synthesis, characterization and computational investigation of reaction mechanisms
  13. 3613
    “…In this paper, using the methods of quantum-mechanical calculations and considering the non-collinear magnetic interactions, the quantum states of the system 2D structure of Ge in the presence of even and odd numbers of holes were investigated. …”
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    DFT Analysis of Hole Qubits Spin State in Germanium Thin Layer
  14. 3614
    “…All three compounds were characterized by X‐ray crystallography. Quantum mechanical studies indicated that these compounds have two lone pairs on the P center viz., an σ‐type lone pair and a “hidden” π‐type lone pair. …”
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    A Carbene‐Stabilized Boryl‐Phosphinidene
  15. 3615
    “…This result is compared to state-of-the-art relativistic quantum mechanical calculations, which require incorporation of the electron-electron correlation effects on the highest possible level. …”
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    The electron affinity of astatine
  16. 3616
    “…We develop a self-consistent approach to study the spectral properties of a class of quantum mechanical operators by using the knowledge about monodromies of $2\times 2$ linear systems (Riemann–Hilbert correspondence). …”
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    Quantum spectral problems and isomonodromic deformations
  17. 3617
    por Bikadi, Zsolt, Hazai, Eszter
    Publicado 2009
    “…The newly developed Mozyme function of MOPAC2009 allows fast partial charge calculation of proteins by quantum mechanical semi-empirical methods. Thus, in the current study, the effect of semi-empirical quantum-mechanical partial charge calculation on docking accuracy could be investigated. …”
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    Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock
  18. 3618
    “…The resulting deviations from the quantum mechanical data are similar to those achieved with the previous generation; thus, the technique is robust, and the parameters are transferable. …”
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    POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for Proteins
  19. 3619
    “…Except uranyl, all studied actinyls are open-shell electron configurations, therefore it has been investigated how simulated EXAFS spectra are affected by minute changes of An-O bond distances produced by the inclusion of static and dynamic electron correlation in the quantum mechanical calculations. A [NpO(2)](+)−H(2)O force field based on a NEVPT2 potential energy surface has been developed. …”
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    Combining EXAFS and Computer Simulations to Refine the Structural Description of Actinyls in Water
  20. 3620
    por Rodin, Bogdan A., Abergel, Daniel
    Publicado 2022
    “…In this article, we review the conventional approach of quantum mechanical theory of NMR relaxation and show that, under the usual assumptions, it is equivalent to the Lindblad formulation. …”
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    Spin relaxation: is there anything new under the Sun?
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