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Author:Andrés Cedillo
Data Source:[J].Journal of Mathematical Chemistry(IF 1.226), 2017, Vol.55 (10), pp.1889-1892Springer
Abstract:The role of the degeneracy in the computation of the Shannon entropy in a two-dimensional cyclic box is analyzed to complement the discussion started by Corzo et al. (J Math Chem 50:233, 2012 ). Even though the density and, consequently, the Shannon entropy are ill defined in a d...
Author:Andrés Cedillo
Data Source:[J].Theoretical Chemistry Accounts(IF 2.233), 2019, Vol.138 (6), pp.1-7Springer
Abstract:Abstract(#br)A novel approach to the response theory for the Kohn–Sham formalism is presented, and it shows that the linear responses of the electron density to changes in the number of electrons and in the external potential connected and they can be computed simultaneously...
Author:Andrés Cedillo , Dimitri Neck , Patrick Bultinck
Data Source:[J].Theoretical Chemistry Accounts(IF 2.233), 2012, Vol.131 (6), pp.1-7Springer
Abstract:Abstract(#br)The variational procedure of the Hartree–Fock and Kohn–Sham methods can be modified by adding one or more constraints that fix the number of electrons in a given number of molecular fragments. The corresponding Euler–Lagrange equations lead to a modified Fo...
Author:Mariano Méndez , Andrés Cedillo
Data Source:[J].Journal of Molecular Modeling(IF 1.984), 2018, Vol.24 (9), pp.1-19Springer
Abstract:Abstract(#br)The chemical reactivity of a set of borophosphines of the general formula R 2 B-G-PY 2 , where G is the connector group between the Lewis acidic site, a borane group, and the Lewis basic site, a phosphine fragment, is theoretically investigated through their Lew...
Author:Andrés Cedillo , Marcelo Galván
Data Source:[J].Theoretical Chemistry Accounts(IF 2.233), 2006, Vol.115 (4), pp.257-265Springer
Abstract:Abstract(#br)Local and global reactivity descriptors defined within { N , N S , υ( r )} and { N α , N β , υ( r )} representations provide a remedy to the problem of inadequacy of hitherto-known reactivity descriptors in { N , υ ( r )} representation in the analyses of s...
Author:Nelly González-Rivas , Andrés Cedillo
Data Source:[J].Computational and Theoretical Chemistry(IF 1.139), 2012, Vol.994, pp.47-53Elsevier
Abstract:Abstract(#br)A density functional theory model analyzes the effect of the presence of the solvent on the activation barrier and the reaction energy in the keto–enol tautomeric equilibrium for acetaldehyde and related compounds. Continuous and explicit (microsolvation) models...
Author:Mariano Méndez , Andrés Cedillo
Data Source:[J].Computational and Theoretical Chemistry(IF 1.139), 2013, Vol.1011, pp.44-56Elsevier
Abstract:Abstract(#br)Gas phase Lewis acidity is analyzed in a set of substituted boranes by their hydride affinity, while Lewis basicity is estimated in a set of phosphines and amines through their proton affinity. Acidity and basicity trends are also evaluated from the bond energy ...
Author:Pratim K. Chattaraj , Andrés Cedillo , Robert G. Parr
Data Source:[J].Chemical Physics(IF 1.957), 1996, Vol.204 (2), pp.429-437Elsevier
Abstract:Abstract(#br)Discrete and continuous model systems are studied in order to understand the behavior of average softness, for equilibrium states in a grand canonical ensemble, when the bath parameters are changed. While the former model seems to be appropriate for describing a...
Author:... Nikola Batina , Andrés Cedillo , Marcelo Galván
Data Source:[J].Surface Science(IF 1.838), 2005, Vol.581 (1), pp.58-65Elsevier
Abstract:Abstract(#br)The adsorption energies for iodine atom on the fcc, hcp, bridge, and atop sites of the Pt(1 1 1) surface were determined using ab initio DFT method in two different unit cells. A periodic slab model is used and the obtained energies are in agreement with the correspo...

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