The modulation of the electronic properties of amino acid molecules by superhalogens has been investigated through the formation of cysteine–superhalogen composite anions between cysteine (Cys) and both the isolated mononuclear superhalogen ([M...
Accurate ionization energies are essential for understanding the electronic structures of atoms and molecules and benchmarking quantum-chemical methods. We report the calculated ionization energies of the H, C, N, O, F, P, and S atoms using several q...
Vertical ionization energies (IE) as a function of the conformation are determined at the quantum chemistry level for eighteen α-L-amino acids. Geometry optimization of the neutrals are performed within the Density Functional Theory (DFT) framework u...
The total cross-sections for the single electron-impact ionization of pyrimidine (C4H4N2), 2-chloropyrimidine (2-C4H3ClN2), 5-chloropyrimidine (5-C4H3ClN2), 2-bromopyrimidine (2-C4H3BrN2) and 5-bromopyrimidine (5-C4H3BrN2) molecules have been calcula...
Total cross-sections for the single electron impact ionization of deoxyribose (C5H10O4), Uridine (C9H12N2O6), Thymidine (C10H14N2O5), Cytidine (C9H13N3O5), Adenosine (C10H13N4O4), and Guanosine (C10H13N5O5) have been calculated using the binary-encou...
Tris(2-methoxyethyl) fluoroborate anion (TMEFA), anovel tripodal ligand based on the BF4− superhalogen anion, is proposed and was investigated theoretically using ab initio MP2 (second-order Møller-Plesset perturbational method) and OVGF...
This study explores a novel class of polynuclear superhalogen anions featuring heterovalent central atoms from groups 13 (B, Al) and 15 (P, As). The investigated species follow a modified general formula, (XnYn’F{(3n+5n’)+1})− where...
The ionization of ferrocene (Fc) remains an active topic of interest due to its complex, ulti-electron character. Accurate prediction of its first ionization potential (IP) requires methods that go beyond single-particle approximations, as Koopmans&r...