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  1. 1281
    “…We also show that a quantum mechanical perspective of nuclear degrees of freedom is crucial for a reliable description of charge transport.…”
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    Enhancing charge mobilities in organic semiconductors by selective fluorination: a design approach based on a quantum mechanical perspective
  2. 1282
    “…In the present contribution we provide a combined theoretical and experimental study, in which we show that state-of-the-art quantum-mechanical simulations are nowadays capable of treating most properties of such interfaces in a quantitatively reliable manner. …”
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    Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy
  3. 1283
    “…However, the large size and missing hydration structure of target-ligand complexes often hinder such optimizations with quantum mechanical (QM) methods. At the same time, QM calculations are often necessitated for proper handling of electronic effects. …”
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    A Fragmenting Protocol with Explicit Hydration for Calculation of Binding Enthalpies of Target-Ligand Complexes at a Quantum Mechanical Level
  4. 1284
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    Excited State Dynamics of 8-Vinyldeoxyguanosine in Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations
  5. 1285
    por Tran, Anh L., Guidez, Emilie B.
    Publicado 2020
    “…In order to compute these solvent interactions at a reasonable computational cost, a quantum mechanical (QM)/molecular mechanics (MM) approach, where the metal nanocluster is treated with full QM and the water molecules are treated with a MM force field, can be used. …”
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    Quantum Mechanical Modeling of the Interactions between Noble Metal (Ag and Au) Nanoclusters and Water with the Effective Fragment Potential Method
  6. 1286
    “…Among the sterols, 8α-hydroxytheonellasterol (4) spontaneously underwent an allylic 1,3-hydroxyl shift to produce 15α-hydroxytheonellasterol (9) as an artifact; this was rationalized by quantum mechanical calculations of the transition state. …”
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    Oxygenated Theonellastrols: Interpretation of Unusual Chemical Behaviors Using Quantum Mechanical Calculations and Stereochemical Reassignment of 7α-Hydroxytheonellasterol
  7. 1287
    “…Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). …”
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    QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
  8. 1288
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    Refinement of protein structures using a combination of quantum-mechanical calculations with neutron and X-ray crystallographic data. Corrigendum
  9. 1289
    “…In this study, we present the development of the Boltzmann-weighted cumulative integrated gradients (BCIG) approach for effective explanation of mechanistic insights into ML models trained on high-level quantum mechanical and molecular mechanical (QM/MM) minimum energy pathways. …”
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    Mechanistic Insights into Enzyme Catalysis from Explaining Machine-Learned Quantum Mechanical and Molecular Mechanical Minimum Energy Pathways
  10. 1290
    por Kil, Yun-Seo, Nam, Joo-Won
    Publicado 2022
    “…The present study pioneered a full assignment by quantum-mechanical driven (1)H iterative full spin analysis. …”
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    Quantum-Mechanical Driven (1)H Iterative Full Spin Analysis Addresses Complex Peak Patterns of Choline Sulfate
  11. 1291
    “…We employ a recently developed complexity-reduction quantum mechanical (QM-CR) approach, based on complexity reduction of density functional theory calculations, to characterize the interactions of the SARS-CoV-2 spike receptor binding domain (RBD) with ACE2 host receptors and antibodies. …”
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    Probing the mutational landscape of the SARS-CoV-2 spike protein via quantum mechanical modeling of crystallographic structures
  12. 1292
    “…We describe steps to set up the calculated systems, run umbrella sampling molecular dynamics simulation, and conduct quantum mechanics/molecular mechanics calculations. We also provide analytical scripts to yield potential of mean force of pre-reaction states and reaction barriers. …”
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    Examining asymmetric pairwise pre-reaction and transition states in enzymatic catalysis by molecular dynamics simulation and quantum mechanics/molecular mechanics calculation
  13. 1293
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    Study of interaction energies between residues of the active site of Hsp90 and geldanamycin analogues using quantum mechanics/molecular mechanics methods
  14. 1294
    “…Spathulenol molecule displayed the highest electrostatic potential (ESP) compared with the other primary compound, as calculated by quantum mechanics. In the untreated textile samples, SEM analysis revealed substantial proliferation of hyphae from A. flavus, F. culmorum, and A. niger. …”
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    GC–MS, quantum mechanics calculation and the antifungal activity of river red gum essential oil when applied to four natural textiles
  15. 1295
    “…Four highly ordered hydrogen-bonded models of β-cyclodextrin (β-CD) and its inclusion complex with benzene were investigated by three different theoretical methods: classical quantum mechanics (QM) on AM1 and on the BP/TZVP-DISP3 level of approximation, and thirdly by classical molecular dynamics simulations (MD) at different temperatures (120 K and 273 to 300 K). …”
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    The β-cyclodextrin/benzene complex and its hydrogen bonds – a theoretical study using molecular dynamics, quantum mechanics and COSMO-RS
  16. 1296
    “…By means of combined quantum mechanics–molecular mechanics (QM/MM, SCC-DFTB/Amberff99SB) calculations and umbrella sampling simulations, we investigated the hydrolysis mechanisms of TcTS and TrSA and computed the free energy profiles of these reactions. …”
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    Unraveling the Differences of the Hydrolytic Activity of Trypanosoma cruzitrans-Sialidase and Trypanosoma rangeli Sialidase: A Quantum Mechanics–Molecular Mechanics Modeling Study
  17. 1297
    “…The phosphoryl transfer reaction mechanism catalyzed by Pfk-2 was investigated through Quantum Mechanics/Molecular Mechanics (QM/MM) simulations using a combination of the string method and a path-collective variable for the exploration of its free energy surface. …”
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    Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations
  18. 1298
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    Drug repurposing for ligand-induced rearrangement of Sirt2 active site-based inhibitors via molecular modeling and quantum mechanics calculations
  19. 1299
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    Combined quantum mechanics/molecular mechanics (QM/MM) methods to understand the charge density distribution of estrogens in the active site of estrogen receptors
  20. 1300
    “…The impact of basis set and quantum mechanical method choices upon population analysis has been considered. …”
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    Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species
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