- Quantum mechanical/effective fragment potential (QM/EFP) study of phosphate diester cleavage in aqueous solution (2014)
- Synthesis, Magnetostructural Correlation, and Catalytic Promiscuity of Unsymmetric Dinuclear Copper(II) Complexes: Models for Catechol Oxidases and Hydrolases (2012)
- Broken symmetry density functional study of biomimetic models for Purple Acid Phosphatases of the type Fe(III) M(II) (M=Fe, Cu, Ni, Co and Mn) (2012)
- Prediction of conformational population of large cycloalkanes using ab initio correlated methods: Cycloundecane, cyclododecane, and cyclotridecane (2012)
- DNA photonuclease activity of four new copper(ii) complexes under UV and red light: theoretical/experimental correlations with active species generation (2010)
- Quantum Mechanical/Effective Fragment Potential (QM/EFP) Study of Phosphate Monoester Aminolysis in Aqueous Solution (2009)
- Broken symmetry density functional study of a mixed-valence unsymmetrical dinuclear iron complex (2009)
- Ab Initio Highly Correlated Conformational Analysis of 1,2-Difluorethane and 1,2-Dichloroethane (2008)
- Theoretical investigation of the reaction mechanism for the phosphate diester hydrolysis using an asymmetric dinuclear metal complex as a biomimetic model of the purple acid phosphatase enzyme (2008)
- Temperature-dependent conformational analysis of cyclononane: An ab initio study (2007)
- A THEORETICAL INVESTIGATION OF STRUCTURAL, SPECTROSCOPIC AND THERMODYNAMIC PROPERTIES OF CYCLODECANE (2007)
- Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study (2007)