Buscar
Mostrando ítems 11-20 de 1006
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(John Wiley and Sons Inc., 2017)
Predicción de la presión de vapor de esteres ftálicos empleados como plastificantes en función de su estructura molecular por descriptores moleculares
(Universidad Nacional Mayor de San MarcosPE, 2018)
Calcula las presiones de vapor de los ésteres ftálicos, empleados como plastificantes, tomando como base a descriptores moleculares de Función de Distribución Radial (RDF). La presión de vapor de los esteres ftálicos son ...
Reactivity descriptors for the activity of molecular mn4 catalysts for the oxygen reduction reaction
(2016)
Similarities are established between well-known reactivity descriptors of metal electrodes for their activity in the oxygen reduction reaction (ORR) and the reactivity of molecular catalysts, in particular macrocyclic MN4 ...
MoDeSuS: A machine learning tool for selection of molecular descriptors in qsar studies applied to molecular informatics
(Hindawi Publishing Corporation, 2019-02)
The selection of the most relevant molecular descriptors to describe a target variable in the context of QSAR (Quantitative Structure-Activity Relationship) modelling is a challenging combinatorial optimization problem. ...
The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors
(Elsevier Science, 2017-04)
The results reported here indicate that the electron density obtained from a QTAIM analysis is an excellent descriptor of molecular interactions that stabilize and destabilize the formation of the ligand-receptor (L-R) ...
Critical comparative analysis, validation and interpretation of SVM and PLS regression models in a QSAR study on HIV-1 protease inhibitors
(Elsevier Science BvAmsterdamHolanda, 2009)