Documentos de Gironés X. | REDI

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Filtros aplicados

Año de Publicación: "2000"

Subtipo de publicación

Publisher

Journal of Chemical Information and Computer Sciences(2)

Advances in Quantum Chemistry(1)

Journal of Computer-Aided Molecular Design(1)

Journal of Molecular Structure: THEOCHEM(1)

Área temáticas

Química analítica(4)

Química física(3)

Enfermedades(1)

Funcionamiento de bibliotecas y archivos(1)

Área de conocimiento

Relación cuantitativa estructura-actividad(3)

Biología molecular(1)

Ciencia de materiales(1)

Ciencias de la computación(1)

Origen

Palabras Claves

Definite positive operators(1)

Density functions(1)

Extended density functions

Abstract: Density Functions play a fundamental role in the definition of Quantum Theory, due to this they are

Palabras claves:

Besalu E., Gironés X., Ramón Carbö-D̈orca

Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR

Abstract: In this work, is studied the application, within a quantum similarity framework, of the recently des

Palabras claves:

Gallegos A., Gironés X., Ramón Carbö-D̈orca

Use of electron electron-repulsion energy as a molecular descriptor in QSAR and QSPR studies

Abstract: Electron-electron repulsion energy (<V(ee)>) is presented as a new molecular descriptor to be employ

Palabras claves:

Electron-electron repulsion energy, molecular descriptor, Molecular quantum similarity measures, QSAR, QSPR

Amat L., Gironés X., Ramón Carbö-D̈orca, Robert D.

Quantification of the Influence of Single-Point Mutations on Haloalkane Dehalogenase Activity: A Molecular Quantum Similarity Study

Abstract: Controlled modifications in certain protein amino acid residues can lead to changes in their functio

Palabras claves:

Gironés X., Ramón Carbö-D̈orca, Robert D.

Quantum mechanical origin of QSAR: Theory and applications

Abstract: In this paper, search is carried out on how to develop the formalism where quantum similarity measur

Palabras 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 semispaces

Amat L., Besalu E., Gironés X., Ramón Carbö-D̈orca, Robert D.