Area of research
Atomic and Molecular Physics, and Optics · Organic Chemistry
Research interest
Research interests include Chemistry, Density functional theory, Computational chemistry, Computer science, Quantum chemistry, and Quantum chemical.
New sensors based on DNA base pairs: DFT, QTAIM, and NCI-RDG study
Synthesis, Characterisation, Hirshfeld Surface Analysis, Magnetic Susceptibility, DFT Calculations, <i>pkCSM</i> Profile, and Biological Activities of Novel Mono‐, Di‐, and Multinuclear Cobalt (II) Complexes
Understanding the second and third order nonlinear optical responses of M@b<sub>66/64</sub>Al<sub>12</sub>N<sub>12</sub>: a comprehensive DFT and TD-DFT study
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
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Bis-TTF-Ge derivatives: promising linear and nonlinear optical properties, a theoretical investigation
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Combined experimental, computational studies (synthesis, crystal structural, DFT calculations, spectral analysis) and biological evaluation of the new homonuclear complex Di-µ-benzoato-bis [benzoatodipyridine-cobalt (II)]
DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Correlation between Second Ionization Potential and Nonlinear Optical Properties of Bivalent Transition-Metal Complexes: A Quantum Chemical Study
Robust pyrrole-Schiff base Zinc complexes as novel catalysts for the selective cycloaddition of CO2 to epoxides
Exploring the antioxidant activity of thiaflavan compounds: a quantum chemical study
Electronic Energy and Local Property Errors at QTAIM Critical Points while Climbing Perdew’s Ladder of Density-Functional Approximations
Nine questions on energy decomposition analysis
Optical and nonlinear optical properties of Ln(Tp)<sub>2</sub>, where Ln = La,…,Lu and Tp = tris(pyrazolyl)borate: a DFT+TD-DFT study
Acute aquatic toxicity of organic solvents modeled by QSARs
Velocity of a Molecule Evaporated from a Water Nanodroplet: Maxwell–Boltzmann Statistics versus Non‐Ergodic Events
Fragmentation mechanisms of cytosine, adenine and guanine ionized bases
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
Is hyper-hardness more chemically relevant than expected?
A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails
Quantitative structure–activity relationship to predict acute fish toxicity of organic solvents
DFT study of the fragmentation mechanism of uracil RNA base