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    Recent Developments of Molecular Electronic Structure Theory

    Recent Developments of Molecular Electronic Structure Theory by Hoggan, Philip E.; Coletti, Cecilia;

    Series: Advances in Quantum Chemistry; 91;

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      • Publisher's listprice EUR 175.00
      • The price is estimated because at the time of ordering we do not know what conversion rates will apply to HUF / product currency when the book arrives. In case HUF is weaker, the price increases slightly, in case HUF is stronger, the price goes lower slightly.

        74 235 Ft (70 700 Ft + 5% VAT)
      • Discount 10% (cc. 7 424 Ft off)
      • Discounted price 66 812 Ft (63 630 Ft + 5% VAT)

    74 235 Ft

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    Long description:

    New Insights into Molecular Electronic Structure Theory, Volume 91 in the Advances in Quantum Chemistry series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors.

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    Table of Contents:

    1. Comprehensive Characterization of the Gemfibrozil Molecule: DFT UV NMR ELF Fukui Function Analysis Thermochemistry
    2. Multistate Density Functional Theory and Applications
    3. A first step towards the development of exchange-correlation functionals from X-ray diffraction data
    4. A complex Gaussian representation of continuum wavefunctions respectful of their asymptotic behaviour
    5. On the sign problem of Auxiliary-Field Quantum Monte Carlo (AFQMC)
    6. Intermolecular Interactions: Interplay of Quantum Chemistry and Machine Learning
    7. Towards a quantum treatment of DNA G-quadruplex: the FMO method elucidates interactions with alkali metal ions
    8. Enhancing the Computational Efficiency of the DoNOF Code with a New Orbital Sorting Scheme and Additional Improvements
    9. Spectrally accurate numerical quadrature formulas for periodic Hadamard Finite Part integrals
    10. Electron-nucleus cusps and jump discontinuities
    11. Holomorphic Hartree-Fock and Density Functional Theories as a basis for multireference electronic structure
    12. Analytical Evaluation of Hylleraas-CI Coulomb and Hybrid Two-Center Integrals over Slater Orbitals. II. Angular Integration
    13. Methods for Evaluating DFT Results to Identify Degenerate States in Organic Small Molecules
    14. Frozen-Density Embedding Theory based treatment of the charge-leak problem in multi-scale simulations
    15. Polynomial expression of molecular integrals with parameters of orbital exponent and atomic distance over STO
    16. Quantum Monte Carlo method for metal catalysis: best practices to obtain chemically accurate activation barriers

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