WorldCat Identities

Martin Pendas, Angel

Overview
Works: 7 works in 8 publications in 2 languages and 26 library holdings
Roles: dgs, Contributor, Other, Thesis advisor
Publication Timeline
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Most widely held works by Angel Martin Pendas
Chemical Bonding Analysis of Solids in Position Space by Alexey I Baranov( )

1 edition published in 2015 in English and held by 16 WorldCat member libraries worldwide

On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids by Miguel Gallegos( )

1 edition published in 2019 in English and held by 2 WorldCat member libraries worldwide

Electron sharing and localization in real space for the Mott transition from 1RDMFT periodic calculations by Alexey I Baranov( )

1 edition published in 2017 in English and held by 2 WorldCat member libraries worldwide

Fermi and Coulomb correlation effects upon the interacting quantum atoms energy partition by Isela Ruiz( )

1 edition published in 2016 in English and held by 2 WorldCat member libraries worldwide

DFT performance in the IQA energy partition of small water clusters by Fernando Jiménez-Grávalos( )

1 edition published in 2019 in English and held by 2 WorldCat member libraries worldwide

CHEMICAL BONDING FROM ELECTRON DENSITIES by CARLO GATTI( Book )

2 editions published in 2020 in English and held by 1 WorldCat member library worldwide

Nuevas herramientas para el estudio del enlace quimico en el espacio real : orbitales naturales adaptativos y dominios de probabilidad maxima by Marcos Menendez San Francisco( )

1 edition published in 2015 in Spanish and held by 1 WorldCat member library worldwide

The study and analysis of the electronic density in real space, in particular the chemical bond, is carried out through two new techniques: maximum probability domains (MPDs) and natural adaptive orbitals (NAdOs).On one hand, the MPD method allows for an optimization of a spatial region in order to maximize the probability of finding a given and exact number of electrons. Thus, a maximum probability domain is a region of space maximizing such probability. In this way, it is possible to generate a space partitioning in several regions with a clear physical interpretation.With the MPD method, a connection between Quantum Mechanics and the classical Lewis' picture may be established. MPD regions may be associated to bonds, lone pairs and cores.On the other hand, NAdOs recover and generalize the domain averaged Fermi hole (DAFH) concept,introduced by R. Ponec. The development of natural adaptive orbitals is based on widely known objects, called reduced density matrices. The combination of theses matrices, especially withthose parts that can not be expressed in terms of lower order (cumulant densities) with divisions of the real space, allows to define a hierarchy of chemical bond indices between several fragments of space. In addition, the study of electronic correlation through NAdOs is easily accesible
 
Audience Level
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Audience Level
1
  Kids General Special  
Audience level: 0.94 (from 0.84 for On the imp ... to 1.00 for Chemical B ...)

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