On quantum molecular similarity measures (QMSM) and indices (QMSI)

DOI10.1007/BF01165130zbMath0925.81431OpenAlexW2005756002MaRDI QIDQ1360615

X. Fradera, Emili Besalú, Lluis Amat, Ramon Carbo

Publication date: 10 November 1997

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/bf01165130

zbMATH Keywords

C-class indicesgeneralized QMSImolecular point-cloud n-dimensional representation

Mathematics Subject Classification ID

Molecular physics (81V55) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (15)

Extending molecular similarity to energy surfaces: Boltzmann similarity measures and indices ⋮ The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix ⋮ Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces ⋮ Molecular alignment as a penalized permutation Procrustes problem ⋮ Symmetrical overlap transformations of function basis sets: the LCAO MO and quantum similarity practical cases ⋮ Scaled Euclidean distances: a general dissimilarity index with a suitably defined geometrical foundation ⋮ Quantum similarity and QSPR in Euclidean-, and Minkowskian-Banach spaces ⋮ Quantum similarity and discrete representation of molecular sets ⋮ Quantum similarity, volume functions and generalized Carbó indices ⋮ An isometric representation problem in quantum multimolecular polyhedra and similarity ⋮ Quantum polyhedra, definitions, statistics and the construction of a collective quantum similarity index ⋮ Molecular quantum similarity measures in Minkowski metric vector semispaces ⋮ The Fourier transform method and the \(S\overline D\) approach for the analytical and numerical treatment of multicenter overlap-like quantum similarity integrals ⋮ Centroid origin shift of quantum object sets and molecular point clouds description and element comparisons ⋮ Putting molecular similarity into context: asymmetric indices for field-based similarity meas\-ures

Uses Software

• GAUSSIAN

Cites Work

• Fuzzy sets
• Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction
• Unnamed Item

This page was built for publication: On quantum molecular similarity measures (QMSM) and indices (QMSI)