Documentos de Besalu E. | REDI

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Mostrando 4 resultados de: 4

Filtros aplicados

Palabras Claves: "Atomic shell approximation (ASA)"

Subtipo de publicación

Publisher

Journal of Computational Chemistry(1)

Journal of Mathematical Chemistry(1)

Journal of Molecular Graphics and Modelling(1)

Quantitative Structure-Activity Relationships(1)

Área temáticas

Química orgánica(2)

Electricidad y electrónica(1)

Farmacología y terapéutica(1)

Química analítica(1)

Área de conocimiento

Ciencia de materiales(1)

Mecánica cuántica(1)

Química teórica(1)

Año de Publicación

Origen

Palabras Claves

Confined QSM(1)

Corticosteroid binding globulin (CBG)(1)

Density functions (DF)(1)

EMP maps SEMP maps(1)

Electronic density functions (DF)(1)

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,

Palabras claves:

Atomic shell approximation (ASA), Confined QSM, Electronic density functions (DF), General Taylor series expansion (TSE) of DF, Holographic electron density theorem (HEDT), Quantum similarity measures (QSM)

Besalu E., Ramón Carbö-D̈orca

On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)

Abstract: General properties of the electrostatic molecular potential (EMP) when obtained by means of the atom

Palabras claves:

Atomic shell approximation (ASA), Density functions (DF), Molecular electrostatic potentials (MEP), Polarized ASA DF, Promolecular ASA DF

Besalu E., Ramón Carbö-D̈orca

Softened electrostatic molecular potentials

Abstract: Electrostatic molecular potentials (EMPs) are studied from two points of view. First, a softened EMP

Palabras claves:

Atomic shell approximation (ASA), Electrostatic molecular potential (EMP), EMP maps SEMP maps, Softened EMP (SEMP)

Besalu E., Ramón Carbö-D̈orca

Structure-activity relationships of a steroid family using quantum similarity measures and topological quantum similarity indices

Abstract: This work will try to study an application example of quantum similarity measures, in order to deter

Palabras claves:

Atomic shell approximation (ASA), Corticosteroid binding globulin (CBG), Molecular quantum similarity indices (MQSI), Molecular quantum similarity measures (MQSM), Multilinear regression (MLR), principal component analysis (PCA), Quantitative structure-activity relationships (QSAR), Topological matrix (TM), Topological quantum similarity indices (TQSI)

Amat L., Besalu E., Lobato M., Ramón Carbö-D̈orca