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Autor publikacji Juan Andrés
Following the molecular mechanism for the NH3 +LiH → LiNH2 + H2 chemical reaction: a study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index.
Andrés Juan, Berski Sławomir, Contreras-García Julia, González-Navarrete Patricio
New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis.
Viciano Ignacio, Berski Sławomir, Martí Sérgio, Andrés Juan
Electronic fluxes during Diels-Alder reactions involving 1,2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory.
González-Navarrete Patricio, Domingo Luis R., Andrés Juan, Berski Sławomir, Silvi Bernard
How a quantum chemical topology analysis enables prediction of electron density transfers in chemical reactions. The degenerated cope rearrangement of semibullvalene.
González-Navarrete Patricio, Andrés Juan, Berski Sławomir
Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theory.
Andrés Juan, Berski Sławomir, Domingo Luis R., González-Navarrete Patricio
Describing the molecular mechanism of organic reactions by using topological analysis of electronic localization function.
Andrés Juan, Berski Sławomir, Domingo Luis R., Polo Victor, Silvi Bernard
Olefin epoxidation by molybdenum peroxo compound : molecular mechanism characterized by the electron localization function and catastrophe theory.
Berski Sławomir, Sensato F., Polo Victor, Andrés Juan, Safont V. S.
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology.
Polo Victor, Andrés Juan, Berski Sławomir, Domingo Luis R., Silvi Bernard
New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory.
Berski Sławomir, Andrés Juan, Silvi Bernard, Domingo Luis R.
The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function.
Andrés Juan, Berski Sławomir, Feliz M., Llusar R., Sensato F., Silvi Bernard
A theoretical study on the gas phase reactions of the anions NbO3-, NbO5-, and NbO2(OH)2- with H2O and O2.
Sambrano J. R., Gracia L., Andrés Juan, Berski Sławomir, Beltrán A.
Toward understanding the electron density distribution in magnetic clusters : insight from the ELF and AIM analyses of ground-state Fe4.
Berski Sławomir, Gutsev G. L., Mochena M. D., Andrés Juan
Understanding the molecular mechanism of the 1,3-dipolar cycloaddition between fulminic acid and acetylene in terms of the electron localization function and catastrophe theory.
Polo Victor, Andrés Juan, Castillo R., Berski Sławomir, Silvi Bernard
The joint use of catastrophe theory and electron localization function to characterize molecular mechanisms. A density functional study of the Diels-Alder reaction between ethylene and 1,3-butadiene.
Berski Sławomir, Andrés Juan, Silvi Bernard, Domingo Luis R.
An atom-in-molecules and electron-localization-function study of the interaction between O2 and VxOy+/VxOy (x = 1, 2, y = 1-5) clusters.
Calatayud M., Berski Sławomir, Beltrán A., Andrés Juan
The nature of the Au-Rg bond in the [AuRg4]2+ (Rg=Ar, Kr and Xe) molecules.
Berski Sławomir, Latajka Zdzisław, Andrés Juan
Topological analysis of the bonds in incomplete cuboidal [Mo3S4] clusters.
Feliz M., Llusar R., Andrés Juan, Berski Sławomir, Silvi Bernard