Zainteresowania

• function
• topological analysis
• elf
• chemical bond
• one electron bond
• electron localization function
• electron localization function elf
• electron localisation
• molecules
• basin

Dyscyplina naukowa

• nauki chemiczne

Najnowsze publikacje

• Is it conjugated or not? The theoretical and experimental electron density map of bonding in p-CH₃CH₂COC₆H₄-C≡C-C≡C-p-C₆H₄COCH₃CH₂.
• N-activated 1,3-benzoxazine monomer as a key agent in polybenzoxazine synthesis.
• Exploring the Relationship between Reactivity and Electronic Structure in Isorhodanine Derivatives Using Computer Simulations
• Topological analysis of electron localisation function: unlocking the nature of B—C chemical bond. Possible existence of multiple bonds B=C and B≡C.
• Theoretical insights and quantitative prediction of the nature of boron–chalcogen (O, S, Se, Te) interactions using the electron density and the electron localisation function (ELF).
• Understanding the molecular mechanism of the chlorine atom transfer between ammonia and hypochlorous acid with electron localisation function (ELF).
• In the search for ditriel B⋯Al non-covalent bonding.
• Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond.
• The nature of the triple B≡B, double, B=B, single, B–B, and one-electron, B·B boron-boron bonds from the topological analysis of electron localisation function (ELF) perspective.
• Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study.
• The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods.
• The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF).
• Dimeric nature of N-coordinated Mg and Ca ions in metaloorganic compounds. The topological analysis of ELF functions for Mg—Mg and Ca—Ca bonds.
• On the nature of the boron-copper interaction. Topological study of the electron localisation function (ELF).
• Characterisation of the reaction mechanism between ammonia and formaldehyde from the topological analysis of ELF and catastrophe theory perspective.
• The electronic structure of molecules with the B—F and B—Cl bond in light of the topological analysis of electron localization function: possibility of multiple bonds?
• Zastosowanie topologicznej analizy funkcji lokalizacji elektronów (ELF) do badania struktury elektronowej molekuł = Application of topological analysis of electron localisation function (ELF) to study electronic structure of molecules.
• Understanding the reactivity and regioselectivity of [3 + 2] cycloaddition reactions between substituted nitrile oxides and methyl acrylate. A molecular electron density theory study.
• Topological analysis of Electron Localization Function (ELF) as a Tool for Understanding Electronic Structure