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scopus(10)
Classification of reaction pathways via momentum-space and quantum molecular similarity measures
ArticleAbstract: For four rearrangement reactions, we evaluate (i) values of the moments of momentum <pn>(-2 ≤ n ≤ +1Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ramón Carbö-D̈orcaFuentes:scopusQuantum chemistry, Sobolev spaces and SCF
ArticleAbstract: Extended wavefunctions, including the wavefunction gradient, and the norm induced Sobolev spaces arePalabras claves:Extended wavefunctions, Generalised secular equations, Kinetic energy, LCAO-MO theory, Quantum chemistry, SCF theory, Schrödinger equation, Sobolev spaces, Sobolev transformationAutores:Amat L., Bach A., Besalu E., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusQuantum mechanical origin of QSAR: Theory and applications
ArticleAbstract: In this paper, search is carried out on how to develop the formalism where quantum similarity measurPalabras claves:Convex sets, Definite positive operators, Density functions, Discrete molecular representations, Electrostatic molecular potentials, Generalised Carbo index, Generalised scalar products, Kinetic energy and angular momentum density functions, p-Valued problems, QSAR, QSPR, Quantum objects, Similarity matrices, Tagged ensembles, Tagged sets, vector semispacesAutores:Amat L., Besalu E., Gironés X., Ramón Carbö-D̈orca, Robert D.Fuentes:scopusQuantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
ArticleAbstract: Quantum molecular similarity measures (QMSM) are succinctly described and justified as a tool to obtPalabras claves:Autores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusQuantum similarity approach to LFER: Substituent and solvent effects on the acidities of carboxylic acids
ArticleAbstract: Quantum similarity measures were used to estimate dissociation constants for acid-base equilibria. IPalabras claves:Acid dissociation constant, Atomic shell approximation, LFER, Molecular quantum similarity measures, Promolecular densitiesAutores:Amat L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusModeling large macromolecular structures using promolecular densities
ArticleAbstract: A procedure to easily construct fitted density functions is presented. This methodology, based on thPalabras claves:Autores:Amat L., Gironés X., Ramón Carbö-D̈orcaFuentes:scopusMolecular electronic density fitting using elementary Jacobi rotations under atomic shell approximation
ArticleAbstract: Fitted electron density functions constitute an important step in quantum similarity studies. This fPalabras claves:Autores:Amat L., Ramón Carbö-D̈orcaFuentes:scopusOn quantum molecular similarity measures (QMSM) and indices (QMSI)
ArticleAbstract: Quantum molecular similarity measures (QMSM) and the possibility to construct a discrete n-dimensionPalabras claves:Autores:Amat L., Besalu E., Fradera X., Ramón Carbö-D̈orcaFuentes:scopusStructure-property relationships and momentum space quantities: Hammett σ-constants
ArticleAbstract: Correlations are established between Hammett a constants and momentum-space expectation values (<p2>Palabras claves:Autores:Allan N.L., Amat L., Cooper D.L., Ponec R., Ramón Carbö-D̈orcaFuentes:scopusUse of promolecular ASA density functions as a general algorithm to obtain starting MO in SCF calculations
ArticleAbstract: Atomic shell approximation (ASA) constitutes a way to fit first-order density functions to a linearPalabras claves:ASA, density function, LCAO MO, PASA, SCFAutores:Amat L., Ramón Carbö-D̈orcaFuentes:scopus