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Recent developments of molecular electronic structure theory: Advances in Quantum Chemistry, cartea 91

Philip E. Hoggan, Cecilia Coletti
en Limba Engleză Hardback – iun 2025
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.

  • Provides the authority and expertise of leading contributors from an international board of authors
  • Presents the latest release in Advances in Quantum Chemistry series
  • Updated release includes the latest information on this timely topic
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Specificații

ISBN-13: 9780443343575
ISBN-10: 0443343578
Pagini: 312
Dimensiuni: 152 x 229 mm
Editura: ELSEVIER SCIENCE
Seria Advances in Quantum Chemistry


Cuprins

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