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  1. 4341
    por Matczak, Piotr
    Publicado 2018
    “…ABSTRACT: Theoretical quantum mechanical calculations have been carried out to establish the effect of surface vacancies on the adsorption of Pd and Pb atoms on the defective MgO(100) surface. …”
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    Effect of surface vacancies on the adsorption of Pd and Pb on MgO(100)
  2. 4342
    “…Complementary investigations integrating distribution studies, quantum mechanical calculations, and classical molecular dynamics simulations establish a relationship between coextracted water and lanthanide extraction by TODGA across the series, pointing to the importance of the hydrogen-bonding interactions between outer-sphere nitrate ions and water clusters in a nonpolar environment. …”
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    Outer-Sphere Water Clusters Tune the Lanthanide Selectivity of Diglycolamides
  3. 4343
    “…A comprehensive spectral analysis of the title molecule 4 has been performed based on the scaled quantum mechanical (SQM) force field obtained by density-functional theory (DFT) calculations. …”
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    Synthesis, X-ray Single Crystal Structure, Molecular Docking and DFT Computations on N-[(1E)-1-(2H-1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-hydroxylamine: A New Potential Antifungal Agent Precursor
  4. 4344
    por Manzetti, Sergio
    Publicado 2018
    “…Quantum mechanical models for particles are strictly dependent on the Schrödinger equation, where the solutions and the Hermitian polynomials form a mathematical foundation to derive expectation values for observables. …”
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    Derivation and Numerical analysis of an Attenuation Operator for non-relativistic waves
  5. 4345
    por Visscher, Koen M., Geerke, Daan P.
    Publicado 2019
    “…[Image: see text] In this work we propose a strategy based on quantum mechanical (QM) calculations to parametrize a polarizable force field for use in molecular dynamics (MD) simulations. …”
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    Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model
  6. 4346
    por He, Y. Z., Liu, Y. M., Bao, C. G.
    Publicado 2020
    “…We have performed a quantum mechanic calculation (including solving the coupled Gross-Pitaevskii equations to obtain the spatial wave functions, and diagonalizing the spin-dependent Hamiltonian in the spin-space to obtain the total spin state) together with an analytical analysis based on a classical model. …”
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    Spin-structures of the Bose-Einstein condensates with three kinds of spin-1 atoms
  7. 4347
    “…The quantum mechanical motion of electrons and nuclei in systems spatially confined to the molecular dimensions occurs on the sub-femtosecond to the femtosecond timescales respectively. …”
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    Α 10-gigawatt attosecond source for non-linear XUV optics and XUV-pump-XUV-probe studies
  8. 4348
    “…The polarization effect due to the zinc ion has been taken into account by redefining the atomic charges on the residues through accurate quantum mechanical calculations. The new zinc-binding ASP and GLU residues, along with the CYS and HIS zinc-binding residues, parameterized in a recent work [ M. …”
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    Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins
  9. 4349
    “…Finally, we discuss preliminary results and planned improvements to the pipeline, including the use of quantum mechanical (QM), machine learning, and AI methods to cluster MD trajectories and rescore docking poses.…”
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    Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
  10. 4350
    “…Using the concentration-dependent experimental infrared spectra, the existence of dimers in the solution was investigated, and the monomer–dimer equilibrium constant was determined. Concomitant quantum mechanical predictions of the VCD, ECD, and ORD for monomeric tert-butylphenylphosphinoamidate were carried out using density functional theory (DFT) calculations using the B3LYP functional and the 6-31G(d), 6-311G(2d,2p) and aug-cc-pVDZ basis sets. …”
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    Absolute Configuration and Conformation of (−)-R-t-Butylphenylphosphinoamidate: Chiroptical Spectroscopy and X-ray Analysis
  11. 4351
    “…In this vein, an interesting example of quantum pseudo-telepathy games that quantum mechanical resources can theoretically outperform classical resources is the Magic Square game (MSG), in which two players play against a referee. …”
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    Surpassing the classical limit in magic square game with distant quantum dots coupled to optical cavities
  12. 4352
    “…In this work, we applied both the quantum mechanical and classical atomistic molecular dynamics approaches to demonstrate the adsorption properties of HCQ/CQ on Ag, Au, AgAu, and Pt nanoparticles. …”
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    First principle simulation of coated hydroxychloroquine on Ag, Au and Pt nanoparticles
  13. 4353
    “…We present three benchmark collections of quantum mechanical data, covering approximately 3,700 distinct types of interacting molecule pairs. …”
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    Quantum chemical benchmark databases of gold-standard dimer interaction energies
  14. 4354
    “…Furthermore, a set of 44 high‐quality, gas‐phase computational model systems with intermolecular azide–pnictogen (N, P, As, Sb), –chalcogen (O, S, Se, Te), and –halogen (F, Cl, Br, I) contacts are compiled and investigated through semiempirical quantum mechanical methods, density functional approximations, and wave function theory. …”
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    Quantification of Noncovalent Interactions in Azide–Pnictogen, –Chalcogen, and –Halogen Contacts
  15. 4355
    “…In this work, the potentials of two-dimensional Ti(2)N and its derivative nanosheets Ti(2)NT(2)(T=O, F, OH) for some harmful nitrogen-containing gas (NCG) adsorption and sensing applications have been unveiled based on the quantum-mechanical Density Functional Theory calculations. …”
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    Nitrogen-Containing Gas Sensing Properties of 2-D Ti(2)N and Its Derivative Nanosheets: Electronic Structures Insight
  16. 4356
    “…Due to the high performance observed, it can be applied in dye-sensitized solar cells and water splitting processes. Quantum mechanical calculations based on density functional theory are in accordance with the experimental results, contributing to the elucidation of the changes caused by femtosecond laser irradiation at the molecular level, evaluating structural, energetic, and vibrational frequency parameters. …”
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    Unconventional Disorder by Femtosecond Laser Irradiation in Fe(2)O(3)
  17. 4357
    “…The system is fully characterized spectroscopically both in solution and in the solid state, and quantum mechanical calculations were performed to explain how the sensor works. …”
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    Reversal of a Fluorescent Fluoride Chemosensor from Turn-Off to Turn-On Based on Aggregation Induced Emission Properties
  18. 4358
    por Nandi, Ashim, Martin, Jan M. L.
    Publicado 2022
    “…By means of direct dynamical computations using canonical variational transition state theory (CVT), including the small-curvature tunneling (SCT), we show the conspicuous role of heavy atom quantum mechanical tunneling (QMT) in the transformation of vdW to DB complex in the solvent phase near absolute zero. …”
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    Heavy-Atom Tunneling in the Covalent/Dative Bond Complexation of Cyclo[18]carbon–Piperidine
  19. 4359
    “…We validated our results using quantum mechanical calculations, which provide a robust foundation for the outcome of our classical simulations.…”
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    Influence of the Nonprotein Amino Acid Mimosine in Peptide Conformational Propensities from Novel Amber Force Field Parameters
  20. 4360
    por Nikhar, Rahul, Szalewicz, Krzysztof
    Publicado 2022
    “…Using results of quantum mechanical calculations for molecular dimers, an accurate two-body, rigid-monomer ab initio-based force field (aiFF) for the crystal is developed. …”
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    Reliable crystal structure predictions from first principles
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