Mechanistic aspects of the dehydration and dehydrohalogenation of halo-hydroxyformaldoxime conformers. A quantum chemical model study. - Athanassios C. Tsipis; Constantinos A. Tsipis (J. Comput. Chem., 2002)

Structural, electronic, bonding, magnetic, and optical properties of bimetallic [RunAum]0/+ (n + m <= 3) clusters. - Dimitrios N. Garbounis; Athanassios C. Tsipis; Constantinos A. Tsipis (J. Comput. Chem., 2010)

Diagnosis of magnetoresponsive aromatic and antiaromatic zones in three-membered rings of d- and f-block elements. - Athanassios C. Tsipis; Ioannis G. Depastas; Efstathios E. Karagiannis; Constantinos A. Tsipis (J. Comput. Chem., 2010)

Diagnosis of the σ-, π- and (σ+π)-Aromaticity by the Shape of the NICSzz-Scan Curves and Symmetry-Based Selection Rules. - Athanassios C. Tsipis; Ioannis G. Depastas; Constantinos A. Tsipis (Symmetry, 2010)

Structural, electronic, and magnetoresponsive properties of triangular lanthanide clusters and their free-standing nitrides. - Athanassios C. Tsipis; Alexandros V. Stalikas (J. Comput. Chem., 2011)

Probing the electronic structure, chemical bonding, and excitation spectra of [CuE]+/0/- (E = 14 group element) diatomics employing DFT and ab initio methods. - Athanassios C. Tsipis; Dimitrios N. Gkarmpounis (J. Comput. Chem., 2012)

DFT assessment of the spectroscopic constants and absorption spectra of neutral and charged diatomic species of group 11 and 14 elements. - Athanassios C. Tsipis (J. Comput. Chem., 2014)

Electronic, bonding, and optical properties of 1d [CuCN]n (n = 1-10) chains, 2d [CuCN]n (n = 2-10) nanorings, and 3d [Cun(CN)n]m (n = 4, m = 2, 3; n = 10, m = 2) tubes studied by DFT/TD-DFT methods. - Athanassios C. Tsipis; Alexandros V. Stalikas (J. Comput. Chem., 2015)

Exploring possible reaction pathways for the o-atom transfer reactions to unsaturated substrates catalyzed by a [Ni-NO2] ↔ [Ni-NO] redox couple using DFT methods. - Athanassios C. Tsipis (J. Comput. Chem., 2017)

Trans-philicity (trans-influence/trans-effect) ladders for square planar platinum(II) complexes constructed by 35Cl NMR probe. - Athanassios C. Tsipis (J. Comput. Chem., 2019)