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A general survey of molecular quantum similarity
ArticleAbstract: A comprehensive survey of the theoretical foundations and definitions associated with quantum similaPalabras claves:Atomic shell approximation, Convex sets, Definite positive operators, Density functions, discrete molecular representation, QSAR, QSPR, Quantum objects, Quantum similarity measures and indices, Similarity matrices, Tagged sets, vector semispacesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusCentroid origin shift of quantum object sets and molecular point clouds description and element comparisons
ArticleAbstract: Shifting the origin of a known quantum object set (QOS) or of some discrete molecular point cloud (MPalabras claves:Centroid origin shift, Density functions, Molecular dissimilarity Euclidian distances, Molecular point clouds (MPC), Molecular point huts (MPH), Molecular similarity Carbó indices (CI), Quantum object sets (QOS), Quantum Similarity, Quantum similarity matrices (SM), Shape functions, Space of descriptors, Space of moleculesAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusFoundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
ArticleAbstract: This work presents a schematic description of the theoretical foundations of quantum similarity measPalabras claves:Convex conditions, Density functions, Generating rules, Inward matrix product, Matrix signature, Molecular quantum similarity measures, Quantum object sets, Quantum objects, Similarity matrices, Tagged sets, vector semispaces, σ-shellsAutores:Gironés X., Ramón Carbö-D̈orcaFuentes:scopusGeneral Trends in Atomic and Nuclear Quantum Similarity Measures
ArticleAbstract: Simple and accurate relationships between atomic and nuclear quantum similarity measures and their cPalabras claves:Density functions, Quantum similarity measuresAutores:Ramón Carbö-D̈orca, Robert D.Fuentes:scopusGeneration of molecular fields, quantum similarity measures and related questions
ArticleAbstract: A straightforward discussion on how to generate molecular fields is developed within the postulatesPalabras claves:Density functions, Electrostatic molecular potential, Quantum molecular fields, Quantum similarity fields, Quantum similarity measuresAutores:Besalu E., Ramón Carbö-D̈orcaFuentes:scopusEnfolded conformational spaces: Definition of the chemical quantum mechanical multiverse under Born-Oppenheimer approximation
ArticleAbstract: Starting from the Born-Oppenheimer approximation and the state density functions, which can be compuPalabras claves:Born-Oppenheimer approximation, Chemical enfoldment Multiverse, Conformational space enfoldment, Conformational spaces, Density functions, Molecular quantum mechanical enfoldment universes, Vector space enfoldmentsAutores:Ramón Carbö-D̈orcaFuentes:scopusMolecular quantum similarity measures as descriptors for quantum QSAR
ArticleAbstract: Molecular quantum similarity establishes quantitative similarity measures between molecular structurPalabras claves:Density functions, Electron-electron interaction energy, Molecular quantum similarity, QSARAutores:Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusMolecular spaces and the dimension paradox
Conference ObjectAbstract: In this study, the dimension or dimensionality paradox is defined and discussed in a dedicated contePalabras claves:Chemistry and its applications, Chemometrics, Density functions, dimension or dimensionality paradox, discrete molecular representation, Molecular space, molecular vectors, Parameter or descriptor space, QSPR, quantum mechanical molecular representation, Quantum Similarity, VCCA-2020Autores:Ramón Carbö-D̈orcaFuentes:scopusMultimolecular polyhedra and QSPR
ArticleAbstract: A multimolecular polyhedron (MP) is defined when studying molecular sets. When any molecular set isPalabras claves:Density functions, MP Origin Shifts, Multimolecular polyhedra (MP), QSAR, QSPR, QSPR operators, Quantum MP (QMP), Quantum object sets, Quantum QSPR (QQSPR), Tagged setsAutores:Ramón Carbö-D̈orcaFuentes:scopusNotes on quantitative structure-property relationships (QSPR), part 3: Density functions origin shift as a source of quantum QSPR algorithms in molecular spaces
ArticleAbstract: A general algorithm implementing a useful variant of quantum quantitative structure-property relatioPalabras claves:causality in QQSPR, Density functions, dimensionality paradox in QSPR, Molecular quantum similarity, Molecular space QSPR, nested do loops, origin shifted DF, QSAR, QSPR, Quantum object sets, quantum QSPRAutores:Ramón Carbö-D̈orcaFuentes:scopus