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  1. 4261
    “…Furthermore, the thermodynamic stability of representative structures is also checked base on quantum mechanical calculations.…”
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    Design of Zeolite-Covalent Organic Frameworks for Methane Storage
  2. 4262
    “…Based on recently published literature sufficient quantum mechanical backgrounds were provided to support the applicability of the optical dielectric loss parameter for the band gap study. …”
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    A Comprehensive Review on Optical Properties of Polymer Electrolytes and Composites
  3. 4263
    “…To that end, molecular modeling has been applied to simulate ASD properties and mechanisms. Quantum mechanical methods elucidate the strength of API–carrier non-bonding interactions, while molecular dynamics simulations model and predict ASD physical stability, solubility, and dissolution mechanisms. …”
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    Molecular Simulation and Statistical Learning Methods toward Predicting Drug–Polymer Amorphous Solid Dispersion Miscibility, Stability, and Formulation Design
  4. 4264
    “…Therefore, we employed extensive quantum-mechanical prediction of NMR chemical shifts and optical rotation analyses to identify the relative and absolute configurations of the new compounds 1–4. …”
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    Density Functional Theory (DFT)-Aided Structure Elucidation of Linear Diterpenes from the Irish Brown Seaweed Bifurcaria bifurcata
  5. 4265
    “…The effect of FQ–metal complexation on absorption rate was investigated through a combined molecular and pharmacokinetic (PK) modeling study. Quantum mechanical calculations elucidated FQ–metal binding energies, which were leveraged to predict the magnitude of reduced bioavailability via a quantitative structure–property relationship (QSPR). …”
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    Effects of Magnesium, Calcium, and Aluminum Chelation on Fluoroquinolone Absorption Rate and Bioavailability: A Computational Study
  6. 4266
    “…The authors have intensively worked on quantum mechanical simulations of bioapatite and the present work reports a detailed review addressed to the crystal-chemical, physical, spectroscopic, mechanical, and surface properties of the mineral phase of bone and dental tissues. …”
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    Hydroxylapatite and Related Minerals in Bone and Dental Tissues: Structural, Spectroscopic and Mechanical Properties from a Computational Perspective
  7. 4267
    “…The combination of modern machine learning (ML) approaches with high-quality data from quantum mechanical (QM) calculations can yield models with an unrivalled accuracy/cost ratio. …”
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    Data-efficient machine learning for molecular crystal structure prediction
  8. 4268
    por Breijyeh, Zeinab, Karaman, Rafik
    Publicado 2021
    “…Computational methodologies such as molecular mechanics (MM) and quantum mechanical (QM) methods play an important role in elucidating the detailed mechanisms of enzymatic reactions where experimental research measurements are not possible. …”
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    Enzyme Models—From Catalysis to Prodrugs
  9. 4269
    “…The chemistry of f-electrons in lanthanide and actinide materials is yet to be fully rationalized. Quantum-mechanical simulations can provide useful complementary insight to that obtained from experiments. …”
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    Topology of the Electron Density and of Its Laplacian from Periodic LCAO Calculations on f-Electron Materials: The Case of Cesium Uranyl Chloride
  10. 4270
    por Aiello, Federica, Masi, Sofia
    Publicado 2021
    “…This very powerful technique allows the study of the physico-chemical and structural properties of molecules by observing the quantum mechanical magnetic properties of an atomic nucleus, in solution as well as in solid state. …”
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    The Contribution of NMR Spectroscopy in Understanding Perovskite Stabilization Phenomena
  11. 4271
    “…Thus, we analysed the surface tension isotherm of LAE with analytical standard purity in relation to LAE after prolonged storage. We used quantum mechanical density functional theory (DFT) computations to determine the preferred hydrolysis path and discuss the possibility of forming highly surface-active heterodimers, LAE-dodecanoate anion, or LAE-LAS. …”
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    Ethyl Lauroyl Arginate, an Inherently Multicomponent Surfactant System
  12. 4272
    por Orian, Laura, Flohé, Leopold
    Publicado 2021
    “…In this contribution, we revisit selected examples from chemistry and biology, and, by using results from accurate quantum mechanical modelling, we provide an accurate unified picture of selenium’s capacity of reducing hydroperoxides. …”
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    Selenium-Catalyzed Reduction of Hydroperoxides in Chemistry and Biology
  13. 4273
    “…In this method, the empirical restraints, used to supplement the crystallographic raw data in standard crystallographic refinement, are replaced by more accurate quantum mechanical (QM) calculations for a small, but interesting, part of the structure. …”
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    Can the results of quantum refinement be improved with a continuum-solvation model?
  14. 4274
    “…The influence of the acidic residues on the absorption wavelengths was also analyzed using a quantum mechanical/molecular mechanical approach. The calculated protonation pattern indicates that Asp234 is deprotonated and Glu68 is protonated in the original crystal structures. …”
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    Proton transfer pathway in anion channelrhodopsin-1
  15. 4275
    “…The model of Regularized Quantum Mechanical Force Field (RQMFF) was applied to the joint treatment of ab initio and experimental vibrational data of the four primary nucleobases using a new algorithm based on the scaling procedure in Cartesian coordinates. …”
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    Scaled in Cartesian Coordinates Ab Initio Molecular Force Fields of DNA Bases: Application to Canonical Pairs
  16. 4276
    “…This review aims to collect the work done so far to characterize, at a quantum mechanical level, the chemical life of Gly, i.e., from its synthesis in the interstellar medium up to its polymerization on Earth.…”
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    Tracing the Primordial Chemical Life of Glycine: A Review from Quantum Chemical Simulations
  17. 4277
    “…The PADF consists of a search space, machine learning model, optimization algorithm and an evaluator based on quantum mechanical calculations. The effectiveness and generality of the PADF were assessed by two case studies on the heat of formation and heat of explosion as the target properties. 88 compounds were selected as the initial training dataset from the search space containing 84 083 compounds generated. …”
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    A property-oriented adaptive design framework for rapid discovery of energetic molecules based on small-scale labeled datasets
  18. 4278
    “…Herein, we use multi-scale simulations, including classical molecular dynamics (MD) simulations, quantum mechanical/molecular mechanical (QM/MM) calculations and QM calculations, to reveal the molecular mechanism of the intramolecular C–H amination of the pyrrolidine derivative of lidocaine bearing cyclic amino moieties catalyzed by the variant RP/FV/EV of P450(BM3), which bears five mutations compared to wild type. …”
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    The molecular mechanism of P450-catalyzed amination of the pyrrolidine derivative of lidocaine: insights from multiscale simulations
  19. 4279
    “…In order to elucidate this anion association mechanism in dipyrrolyldiketone BF(2) complexes, the relative stability of several conformers of the dipyrrolyldiketone BF(2) complex and anion complexes are initially calculated by quantum mechanical density functional theory (DFT). Second, molecular dynamics (MD) simulations were performed for systems comprising a dipyrrolyldiketone BF(2) complex and Cl(−) with several types of countercations in CH(2)Cl(2). …”
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    Computational simulation of anion binding association mechanisms contributing toward rotation of pyrrole rings in dipyrrolyldiketone BF(2) complexes
  20. 4280
    “…In this study, we employed a quantum-mechanical computational method to investigate the hydrogen-atom abstraction reactions of two nitrogen heterocyclic carbene boranes (NHC-boranes), NHC-BH(3) and NHC-BH(2)CN, by a series of carbon-centered radicals bearing various substituents. …”
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    DFT investigation of hydrogen atom-abstraction reactions of NHC-boranes by various carbon-centered radicals: barriers and correlation analyses
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