Most recent publications (2018 onward). For a full list, please visit the Google Scholar page. IF values from Journal Citation Reports 2022.


Andreia Fortuna, Pedro M. S. Suzano, Miguel Machuqueiro, and Paulo J. Costa, “Influence of Iodine Merz–Singh–Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules J. Comput. Biophys. Chem. in press (2024) [IF: 2.2] – preprint here.
Ricardo G. Teixeira, Alessia Stefanelli, Adhan Pilon, Rebecca Warmers, Xavier Fontrodona, Isabel Romero, Paulo J. Costa, Maria J. Villa de Brito, Xenia Hudec, Christine Pirker, Sebastian Türck, Alexandra M. M. Antunes, Christian R. Kowol, Ingo Ott, Anamaria Brozovic, Andy Sombke, Margret Eckhard, Ana Isabel Tomaz, Petra Heffeter, and Andreia Valente, “Paraptotic Cell Death as an Unprecedented Mode of Action Observed for New Bipyridine-Silver(I) Compounds Bearing Phosphane ColigandsJ. Med. Chem. In press (2024) [IF: 7.3]


Andreia Fortuna, Paulo J Costa, “Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations J. Chem. Inf. Model., 63, 23, 7464–7475 (2023) [IF: 5.6]
André MM Gomes, Paulo J Costa, Miguel Machuqueiro, “Recent Advances on Molecular Dynamics-Based Techniques to Address Drug Membrane Permeability with Atomistic DetailBBA Advances, 4, 100099 (2023) [IF: not yet available]
Paulo J Costa, Frederico F Martins, Chao Pi, Xiuling Cui, Maria José Calhorda, “C–H functionalization of quinoline N-oxides catalyzed by Pd (ii) complexes: a computational studyPhys. Chem. Chem. Phys., 25, 22755-22767 (2023) [IF: 3.3]
Sara Realista, Paulo J Costa, Luisa B Maia, Maria José Calhorda, Paulo Martinho, “Mechanistic insights into the electrochemical reduction of CO2 to CO on Ni (salphen) complexes Inorg. Chem. Front. 10, 4175-4189 (2023) [IF: 7.0]
Ona Šivickytė, Paulo J Costa, “Intrinsic Bond Strength Index as a halogen bond interaction energy predictorPhys. Chem. Chem. Phys. 25, 17535-17546 (2023) [IF: 3.3]


Patrícia Máximo, Miriam Colaço, Sofia R. Pauleta, Paulo J. Costa, Uwe Pischel, A. Jorge Parola, Nuno Basílio, “Photomodulation of Ultrastable Host:Guest Complexes in Water and Their Application in Light-Controlled Steroid Release” Org. Chem. Front. 9, 4238-4249 (2022). [IF: 5.4]
Andreia Fortuna, Rita Gonçalves-Pereira, Paulo J. Costa, Radek Jorda, Veronika Vojáčková, Gabriel Gonzalez, Niels V. Heise, René Csuk, M. Conceição Oliveira, Nuno M. Xavier, “Synthesis and Exploitation of the Biological Profile of Novel Guanidino Xylofuranose Derivatives”, ​ChemMedChem 17, e202200180 (2022). [IF: 3.4]


Ryan K. Brown, Thomas N. Hooper, Feriel Rekhroukh, Andrew J. P. White, Paulo J. Costa, Mark R. Crimmin, “Alumination of aryl methyl ethers: switching between sp2 and sp3 C–O bond functionalisation with Pd-catalysis” Chem. Commun.57, 11673-11676 (2021). [IF: 4.9]
Filipa C. Santos, Paulo J. Costa, M. Helena Garcia, Tânia S. Morais, “Binding of RuCp complexes with human apo-transferrin: fluorescence spectroscopy and molecular docking methods”, BioMetals34, 1029–1042 (2021). [IF: 3.5]
Andreia Fortuna, Paulo J. Costa, “Optimized halogen atomic radii for PBSA calculations using off-center point-charges” J. Chem. Inf. Model., 61, 3361–3375 (2021) [IF: 5.6]
Rafael Nunes, Diogo Vila-Viçosa, Paulo J. Costa, Halogen Bonding: An Underestimated Player in Membrane–ligand InteractionsJ. Am. Chem. Soc., 143, 11, 4253–4267 (2021) [IF: 15.0]


Andreia Fortuna, Paulo J. Costa, Fátima M. Piedade, Conceição Oliveira, Nuno M. Xavier, “Synthesis of 1,2,3-triazole-containing furanosyl nucleoside analogs and their phosphate,  phosphoramidate  or  phoshonate  derivatives as potential sugar diphosphate or nucleotide mimeticsChemPlusChem, 85, 1676–1691 (2020) [IF: 3.4]
Thomas N. Hooper, Ryan K. Brown, Feriel Rekhroukh, Martí Garçon, Andrew J. P. White, Paulo J. Costa, Mark R. Crimmin, “Catalyst Control of Selectivity in the C–O Bond Alumination of Biomass Derived FuransChem. Sci., 11, 7850-7857 (2020) [IF: 8.4]
Adhan Pilon, Ana Rita Brás, Leonor Côrte-Real, Fernando Avecilla, Paulo J. Costa, Ana Preto, M. Helena Garcia, Andreia Valente, “A New Family of Iron(II)-Cyclopentadienyl Compounds Shows Strong Activity Against Colorectal and Triple Negative Breast Cancer CellsMolecules, 25, 1592 (2020) [IF: 4.6]


Rafael Nunes, Diogo Vila-Viçosa, Paulo J. Costa, “Tackling Halogenated Species with PBSA: Effect of Emulating the σ-HoleJ. Chem. Theory Comput. 15, 4241−4251 (2019) [IF: 5.5]
Paulo J. Costa, Rafael Nunes​, Diogo Vila-Viçosa, Halogen bonding in halocarbon-protein complexes and computational tools for rational drug designExpert Opin. Drug Discov. 14, 805-820 (2019) [IF: 6.3]
Ana I. Vicente, Xinwey Wu, Yannick Ortin,  Liliana P. Ferreira,  Maria de Deus Carvalho,  Sara Realista,  Andrew Barker,  Grace G. Morgan,  Nuno Galamba,  Paulo J. Costa,  Maria José Calhorda, Paulo N. Martinho, “Directing self-assembly in solution towards improved cooperativity in Fe(III) complexes with amphiphilic tridentate ligandsDalton Trans. 48, 4239-4247 (2019) [IF: 4.0]


Rafael Nunes, Diogo Vila-Viçosa, Miguel Machuqueiro, Paulo J. Costa, “Biomolecular simulations of halogen bonds with a GROMOS force fieldJ. Chem. Theory Comput. 14, 5383–5392 (2018) [IF: 5.5]
Frantisek Hartl, Maarten J. Bakker, Vanessa F. Santos, Paulo J. Costa, Maria José Calhorda, “Accurate Description of Low-Lying Excited States in a Series of Photoreactive Clusters [Os3(CO)10(α-diimine)] by DFT CalculationsInorg. Chem. 57, 11704–11716 (2018) [IF: 4.6]
Rita Gonçalves-Pereira, Margarida P. Pereira, Sofia G. Serra, Anne Loesche, René Csuk, Samuel Silvestre, Paulo J. Costa, M. Conceição Oliveira, Nuno M. Xavier, “Furanosyl Nucleoside Analogues Embodying Triazole or Theobromine Units as Potential Lead Molecules for Alzheimer’s DiseaseEur. J. Org. Chem, 2667–2681 (2018) [IF: 2.8]