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  1. 4421
    por Milon, Roy, Debashis, Ahmed, Farid
    Publicado 2023
    “…Aside from calculating thermodynamic functions, we have also calculated the global DFT parameters, which give us a deep quantum mechanical understanding of the optimized structure for further research and applications in the field of science and technology.…”
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    A DFT study to investigate the physical, electrical, optical properties and thermodynamic functions of boron nanoclusters (M(x)B(2n)(0); x=1,2, n=3,4,5)
  2. 4422
    “…The model combines low-cost quantum mechanical calculations with QSAR methodology and linear regressions to achieve accurate predictions for a broad range of nitrogen-containing compounds. …”
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    Reliable and accurate prediction of basic pK[Formula: see text] values in nitrogen compounds: the pK[Formula: see text] shift in supramolecular systems as a case study
  3. 4423
    “…The deviation from uncoupled precession frequencies quantifies both the exchange (<30 neV) and dipolar (23.5±1.5 neV) interaction energies responsible for the pair's zero-field splitting, implying quantum mechanical entanglement of charge-carrier spins over distances of 2.1±0.1 nm.…”
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    Probing long-range carrier-pair spin–spin interactions in a conjugated polymer by detuning of electrically detected spin beating
  4. 4424
    por Genheden, Samuel, Ryde, Ulf
    Publicado 2015
    “…Likewise, most attempts to ameliorate the methods with more accurate approaches, for example, quantum-mechanical calculations, polarizable force fields or improved solvation have deteriorated the results.…”
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    The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
  5. 4425
    “…This empirical penetration model significantly improves agreement between point multipole and quantum mechanical electrostatic energies across the set of dimers and distances, while using only a limited set of parameters for each chemical element. …”
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    General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field
  6. 4426
    “…ACC relies on an empirical method to rapidly compute atomic charges with accuracy comparable to quantum mechanical approaches. Due to its efficient implementation, ACC can handle any type of molecular system, regardless of size and chemical complexity, from drug-like molecules to biomacromolecular complexes with hundreds of thousands of atoms. …”
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    AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules
  7. 4427
    “…The amount of intercalated lithium is extremely small (about 0.07 Li(+) per f.u.), however, its incorporation results in the enhancement of T(c) up to ∼44 K. The quantum-mechanical calculations show that Li occupies the octahedrally coordinated position, while the [Fe(2)Se(2)] layers remain basically unmodified. …”
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    New superconductor Li(x)Fe(1+δ)Se (x ≤ 0.07, T(c) up to 44 K) by an electrochemical route
  8. 4428
    “…A set of 124 previously synthesized compounds with known IRI activities were used to calibrate 3D-QSAR classification models using GRid INdependent Descriptors (GRIND) derived from DFT level quantum mechanical calculations. Partial least squares (PLS) model was calibrated with 70% of the data set which successfully identified 80% of the IRI active compounds with a precision of 0.8. …”
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    QSAR Accelerated Discovery of Potent Ice Recrystallization Inhibitors
  9. 4429
    “…In this work we report on the role of ion transport for the dynamic behavior of a double barrier quantum mechanical Al/Al(2)O(3)/Nb(x)O(y)/Au memristive device based on numerical simulations in conjunction with experimental measurements. …”
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    The role of ion transport phenomena in memristive double barrier devices
  10. 4430
    “…PPC is derived from quantum mechanical calculation for protein in solution and therefore it includes electronic polarization effect. …”
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    Effect of polarization on HIV-1protease and fluoro-substituted inhibitors binding energies by large scale molecular dynamics simulations
  11. 4431
    “…In this modified AMBER force field (AMBER03(2D)), the main chain torsion energy is represented by 2-dimensional Fourier expansions with parameters fitted to the potential energy surface generated by high-level quantum mechanical calculations of small peptides in solution. …”
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    Correct folding of an α-helix and a β-hairpin using a polarized 2D torsional potential
  12. 4432
    por Mlýnský, Vojtěch, Bussi, Giovanni
    Publicado 2017
    “…In this work, we used a combination of theoretical approaches, i.e., classical molecular dynamics simulations, multiscale quantum mechanical/molecular mechanical calculations, and enhanced sampling techniques in order to compute and interpret the differential reactivity of individual residues in several RNA motifs, including members of the most important GNRA and UNCG tetraloop families. …”
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    Understanding in-line probing experiments by modeling cleavage of nonreactive RNA nucleotides
  13. 4433
    “…We investigate multiple plasmon modes in 20 nm equilateral triangles of graphene, treating the optical response classically as well as quantum mechanically. Compared to the classical plasmonic spectrum which is “blind” to the edge termination, we find that the quantum plasmon frequencies exhibit blueshifts in the case of armchair edge termination of the underlying atomic lattice, while redshifts are found for zigzag edges. …”
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    Plasmonic eigenmodes in individual and bow-tie graphene nanotriangles
  14. 4434
    “…Currently pursued approaches to achieve such a subthermionic subthreshold swing consist in alternative carrier injection mechanisms, like quantum mechanical band-to-band tunneling (BTBT) in Tunnel FETs or abrupt phase-change in metal-insulator transition (MIT) devices. …”
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    A Steep-Slope Transistor Combining Phase-Change and Band-to-Band-Tunneling to Achieve a sub-Unity Body Factor
  15. 4435
    “…Moreover, our considerations emphasize the need to revisit the treatment of inherent electronic damping in quantum-mechanical CDW theories.…”
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    Phase-channel dynamics reveal the role of impurities and screening in a quasi-one-dimensional charge-density wave system
  16. 4436
    “…Grain boundaries are challenging for theoretical studies because of their distorted atomic structure. Fortunately, quantum-mechanical methods can reliably compute their properties. …”
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    Tensorial elastic properties and stability of interface states associated with Σ5(210) grain boundaries in Ni(3)(Al,Si)
  17. 4437
    “…We show that the accuracy of this method is practically the same as the accuracy of the underlying quantum mechanical approach. This method, due to its simplicity, immediately reveals why one or another chemical ordering is preferred and unravels the nature of the binding within the nanoparticles. …”
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    How to determine accurate chemical ordering in several nanometer large bimetallic crystallites from electronic structure calculations
  18. 4438
    “…The few hydroxo-bridged inorganic species well characterized by (1)H Nuclear Magnetic Resonance spectroscopy ((1)H-NMR) do not provide enough information for signal assignment and prediction of new samples. (1)H-NMR and quantum mechanical (QM) computations were used to characterize the NMR spectra of the entire array of inorganic flat-Ga(13–x)In(x) (0 ≤ x ≤ 6) nanoscale clusters in solution. …”
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    Solution structural characterization of an array of nanoscale aqueous inorganic Ga(13–x)In(x) (0 ≤ x ≤ 6) clusters by (1)H-NMR and QM computations
  19. 4439
    “…Here, we introduce an extensive revision of a widely used RNA force field in which the parameters have been modified, based on quantum mechanical calculations and existing experimental information, to more accurately reflect the fundamental forces that stabilize RNA structures. …”
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    RNA force field with accuracy comparable to state-of-the-art protein force fields
  20. 4440
    “…In this study, quantum-mechanical calculations were used to quantify the impact of A-site and B-site ordering on the structural stability of hollandite with compositions Ba(x)Cs(y)(M(z)Ti(8-z))O(16), where M = Zn(2+), Ga(3+), and Al(3+). …”
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    Atomistic scale investigation of cation ordering and phase stability in Cs-substituted Ba(1.33)Zn(1.33)Ti(6.67)O(16), Ba(1.33)Ga(2.66)Ti(5.67)O(16) and Ba(1.33)Al(2.66)Ti(5.33)O(16) hollandite
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