Area of research
Atomic and Molecular Physics, and Optics · Molecular Biology
Research interest
Research interests include Chemistry, Density functional theory, Reactivity (psychology), Computational chemistry, Materials science, and Electrophile.
The effect of resonance-assisted hydrogen bond on the second-order nonlinear optical properties of pyridine hydrazone photoswitches: a quantum chemistry investigation
Predicting the activity of methoxyphenol derivatives antioxidants: <scp>II</scp>—Importance of the nature of the solvent on the mechanism, a <scp>DFT</scp> study
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles
Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents
Conceptual density functional theory: status, prospects, issues
Evidencing under-barrier phenomena in a Yb(<scp>iii</scp>) SMM: a joint luminescence/neutron diffraction/SQUID study
Raman spectroscopy combined with advanced chemometric methods: A new approach for detergent deformulation
Molecular Dynamics Insights into Polyamine–DNA Binding Modes: Implications for Cross‐Link Selectivity
Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates
Singlet Oxygen Attack on Guanine: Reactivity and Structural Signature within the B‐DNA Helix
Acute aquatic toxicity of organic solvents modeled by QSARs
Correlation of bistranded clustered abasic DNA lesion processing with structural and dynamic DNA helix distortion
Repair Rate of Clustered Abasic DNA Lesions by Human Endonuclease: Molecular Bases of Sequence Specificity
Quantifying electro/nucleophilicity by partitioning the dual descriptor
Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory
Towards the first theoretical scale of the trans effect in octahedral complexes
Insights into the chemical meanings of the reaction electronic flux
Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors
Dual descriptor and molecular electrostatic potential: complementary tools for the study of the coordination chemistry of ambiphilic ligands
Is hyper-hardness more chemically relevant than expected?
A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails
UV-induced formation of the thymine-thymine pyrimidine (6-4) pyrimidone photoproduct — a DFT study of the oxetane intermediate ring opening