Research interests

This line addresses fundamental questions in chemical reactivity using quantum chemistry and bonding analysis. Topics include reaction mechanisms, transition states, catalysis, prebiotic chemistry, and solid-state or mechanochemical processes.

Representative papers

• Dissection of the Mechanism of the Wittig Reaction (J. Org. Chem., 2019)

• On the origins of stereoselectivity in the Wittig reaction (Chem. Phys. Lett., 2019)

• Insight into the Mechanism of the Michael Reaction (ChemPhysChem, 2016)

• The transition state region in nonsynchronous concerted reactions (J. Chem. Phys., 2023)

• Interactions and reactivity in crystalline intermediates of mechanochemical cyclorhodation reactions (PCCP, 2024)

• Formation and evolution of bonds in reactions of prebiotic interest (RSC Adv., 2022)

• Partition potential for hydrogen bonding in formic acid dimers (IJQC, 2019)

This theme explores how solvation, microsolvation, and confinement modify structure, energetics, bonding, and spectroscopy. Systems include molecular clusters, water cages, clathrates, confined ions, noble gases, environmental solutes, and alternative solvent environments, to elucidate how environmental and confinement effects shape molecular organization, stabilization, and extraction in complex media.

Representative papers

• Solvation-driven spectral properties of charged ionic contaminants in water (PCCP, 2021)

• Spectroscopic fingerprints of solvated water contaminants for simultaneous detection (JMolLiq, 2022)

• Encapsulation of charged halogens by the 5¹² water cage (PCCP, 2024)

• Microsolvation versus encapsulation in mono, di, and trivalent cations (ChemPhysChem, 2022a)

• Entropic and Enthalpic Dilemma in (Water)₂₀ Clusters (ChemPhysChem, 2022b)

• Noble gas dimers confined inside C₇₀ (PCCP, 2019)

This research line develops and applies computational methods to model IR, Raman, ROA, UV–Vis, and UV-resonance Raman spectra of molecules in solution, interfaces, and biological environments. Emphasis is placed on conformational sampling, solvation effects, and interpretation of experimental observables.

Representative papers

• Multiple facets of modeling electronic absorption spectra of systems in solution (ACS Phys. Chem. Au, 2022)

• Modeling Raman Spectra in Complex Environments (J. Phys. Chem. Lett., 2025)

• Amide spectral fingerprints are hydrogen bonding-mediated (J. Phys. Chem. Lett., 2022)

• Modeling IR and VCD spectra of complex systems: the DFTB/fluctuating charges route (PCCP, 2025)

• UV-resonance Raman spectra of doxorubicin intercalated into DNA (JCIM, 2023)

• Vibrational Spectroscopy of isotope-edited N-methylacetamide (J. Phys. Chem. A, 2025)

This theme centers on atomistic simulations of biomolecules, focusing on virus–host interactions, drug–target binding, membrane insertion processes, and resistance mechanisms. Long-timescale molecular dynamics and interaction analyses are used to rationalize function and guide molecular design.

Representative papers

• Ligand Versatility and Resistance Mechanism of GRL-142 Binding the Multidrug Resistant HIV-1 Protease (JCIM, 2026, submitted)

• Exploring Membrane Cholesterol Binding to the CB1 Receptor (J. Phys. Chem. B, 2025)

• Thermodynamics and intermolecular interactions during the insertion of anionic naproxen into model cell membranes (J. Phys. Chem. B, 2021)

• Evolution of bonding during the insertion of anionic ibuprofen into model cell membranes (J. Phys. Chem. B, 2019)

• Water maintains the UV–vis spectral features during drug insertion into model membranes (J. Phys. Chem. B, 2023)

This line investigates how hydrogen bonding, electrostatics, dispersion, and confinement govern molecular association, specificity, and stability in chemical and biological systems. The focus is on identifying interaction patterns that control recognition, binding, and selectivity.

Representative papers

• The role of non-covalent interactions in the molecular recognition and attachment of the chikungunya virus to the MXRA8 receptor (ChemBioChem, 2026, accepted)

• Initial recognition and attachment of the Zika virus to host cells (ChemBioChem, 2022b)

• Binding of SARS-CoV-2 to Cell Receptors: A Tale of Molecular Evolution (ChemBioChem, 2021)

• The Role of Spike Protein Mutations in the Infectious Power of SARS-CoV-2 Variants (ChemBioChem, 2022a)

• Dissecting Bonding Interactions in Cysteine Dimers (Molecules, 2022)