Publications
2025
In silico study of active delivery of a photodynamic therapy drug targeting the folate receptor
Photochemical & Photobiological Sciences , 24 , 1127-1136 , 2025 , Impact Factor: 3.2 , Q2
Rational molecular design of two-photon activated temoporfin: a computational study for advanced photodynamic therapy
Physical Chemistry Chemical Physics , 27 (27) , 14379-14390 , 2025 , Impact Factor: 2.9 , Q2
2024
Efficient Delivering of a Photodynamic Therapy Drug into Cellular Membranes Rationalized by Molecular Dynamics
The Journal of Physical Chemistry B , 128 (47) , 11625–11633 , 2024 , Impact Factor: 2.8 , Q3
Binding of Phosphate Species to Ca2+ and Mg2+ in Aqueous Solution
Journal of Chemical Theory and Computation , 20 (10) , 4298–4307 , 2024 , Impact Factor: 5.5 , Q1
2022
Investigation of iron release from the N- and C-lobes of human serum transferrin by quantum chemical calculations
Organic & Biomolecular Chemistry , 20 (44) , 8766-8774 , 2022 , Impact Factor: 3.89 , Q1
2021
Origins of the Photoinitiation Capacity of Aromatic Thiols as Photoinitiatiors: A Computational Study
Physical Chemistry Chemical Physics , 23 , 24377-24385 , 2021 , Impact Factor: 3.676 , Q1
SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules
Journal of Computer Aided Molecular Design , 35 , 841-851 , 2021 , Impact Factor: 2.546 , Q2
2020
A Blind SAMPL6 Challenge: Insight Into the Octanol-Water Partition Coefficients of Drug-Like Molecules via a DFT Approach
Journal of Computer Aided Molecular Design , 34 , 463-470 , 2020 , Impact Factor: 3.583 , Q2
2019
Exploring the Photophysics of Polyfluorinated Phthalocyanine Derivatives as Potential Theranostic Agents
The Journal of Physical Chemistry C , 123 (40) , 24417-24425 , 2019 , Impact Factor: 4.537 , Q1






