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Autor publikacji Bernard Silvi
Towards an unified chemical model of secondary bonding.
Silvi Bernard, Alikhani Esmaïl, Ratajczak Henryk
Hydrogen bonding and delocalization in the ELF analysis approach.
Silvi Bernard, Ratajczak Henryk
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
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
Many particle approach to resonance Raman scattering in crystals: strong electron-phonon interaction and multi-phonon processes.
Yaremko Anatoly M., Koroteev V. V., Yukhymchuk V. O., Dzhagan V. M., Ratajczak Henryk, Barnes Austin J., Silvi Bernard
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
Theory of profiles of hydrogen bond stretching vibrations: Fermi-Davydov resonances in hydrogen-bonded crystals.
Yaremko Anatoly M., Ratajczak Henryk, Baran Jan, Barnes Austin J., Mozdor E. V., Silvi Bernard
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.
Topological analysis of the bonds in incomplete cuboidal [Mo3S4] clusters.
Feliz M., Llusar R., Andrés Juan, Berski Sławomir, Silvi Bernard
Electron localization function studies of the nature of binding in neutral rare-gas containing hydrides: HKrCN, HKrNC, HXeCN, HXeNC, HXeOH, and HXeSH.
Berski Sławomir, Latajka Zdzisław, Silvi Bernard, Lundell Jan
The nature of binding in HRgY compounds (Rg=Ar, Kr, Xe; Y=F, Cl) based on the topological analysis of the electron localisation function (ELF).
Berski Sławomir, Silvi Bernard, Lundell Jan, Noury S., Latajka Zdzisław
Topological aspects of protonation and hydrogen bonding: the dihydrogen bond case.
Fuster F., Silvi Bernard, Berski Sławomir, Latajka Zdzisław
Bonding in hypohalous acids HOX (X = F, Cl, Br, and I) from the topological analysis of the electron localization function (ELF).
Berski Sławomir, Silvi Bernard, Latajka Zdzisław, Leszczyński Jerzy
Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes.
Silvi Bernard, Wieczorek Robert, Latajka Zdzisław, Alikhani M. E., Dkhissi A., Bouteiller Y.
Calculation of electronic affinity and vertical detachment energy of the water dimer complex using the density functional theory.
Bouteiller Y., Desfranois C., Schermann J. P., Latajka Zdzisław, Silvi Bernard
Pseudopotential periodic hartree-fock investigation of potassium dihydrogen phosphate.
Silvi Bernard, Latajka Zdzisław, Ratajczak Henryk