Recent Developments of Molecular Electronic Structure Theory

1. Comprehensive Characterization of the Gemfibrozil Molecule: DFT UV NMR ELF Fukui Function Analysis Thermochemistry2. Multistate Density Functional Theory and Applications3. A first step towards the development of exchange-correlation functionals from X-ray diffraction data4. A complex Gaussian representation of continuum wavefunctions respectful of their asymptotic behaviour5. On the sign problem of Auxiliary-Field Quantum Monte Carlo (AFQMC)6. Intermolecular Interactions: Interplay of Quantum Chemistry and Machine Learning7. Towards a quantum treatment of DNA G-quadruplex: the FMO method elucidates interactions with alkali metal ions8. Enhancing the Computational Efficiency of the DoNOF Code with a New Orbital Sorting Scheme and Additional Improvements9. Spectrally accurate numerical quadrature formulas for periodic Hadamard Finite Part integrals10. Electron-nucleus cusps and jump discontinuities11. Holomorphic Hartree-Fock and Density Functional Theories as a basis for multireference electronic structure12. Analytical Evaluation of Hylleraas-CI Coulomb and Hybrid Two-Center Integrals over Slater Orbitals. II. Angular Integration13. Methods for Evaluating DFT Results to Identify Degenerate States in Organic Small Molecules14. Frozen-Density Embedding Theory based treatment of the charge-leak problem in multi-scale simulations15. Polynomial expression of molecular integrals with parameters of orbital exponent and atomic distance over STO16. Quantum Monte Carlo method for metal catalysis: best practices to obtain chemically accurate activation barriers