Recent Developments of Molecular Electronic Structure Theory: Advances in Quantum Chemistry, cartea 91
Philip E. Hoggan, Cecilia Colettien Limba Engleză Hardback – iun 2025
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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
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
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