59 research outputs found
Transformation of boolean hypercube vertices into unit interval elements: QSPR workout consequences
Divagations about the periodic table: Boolean hypercube and quantum similarity connections
Communications on Quantum Similarity (2): A Geometric Discussion on Holographic Electron Density Theorem and Confined Quantum Similarity Measures
Abstract: The so-called holographic electron density theorem (HEDT) is analyzed from an algebraic perspective, and a brief analytical point of view is also given. The connection of the HEDT with quantum similarity measures (QSM) over electronic density functions (DF) is studied using GTO functions, atomic ASA DF, and promolecular ASA DF. Restricted integration of QSM over a box of finite side length is discussed for all this DF. This work emphasizes the geometric aspects of HEDT, but for the sake of completeness, some analytical insight based on a general Taylor series expansion is also given at the end
Quality of Approximate Electron Densities and Internal Consistency of Molecular Alignment Algorithms in Molecular Quantum Similarity
From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations
About the prediction of molecular properties using the fundamental Quantum QSPR (QQSPR) equation†
Negative Fukui functions : new insights based on electronegativity equalization
The occurrence of negative values for Fukui functions was studied through the electronegativity equalization method. Using algebraic relations between Fukui functions and different other conceptual DFT quantities on the one hand and the hardness matrix on the other hand, expressions were obtained for Fukui functions for several archetypical small molecules. Based on EEM calculations for large molecular sets, no negative Fukui functions were foun
- …