Página Pessoal

Paulo Jorge Costa

Contactos

Centro de Química e Bioquímica

Sala/Gabinete 8.5.53
Ext. Principal 28553
Telefone Direto 217500845
Email pjcosta@ciencias.ulisboa.pt

Carreira Investigacao
Categoria Investigador FCT 2014

Indicadores

ResearcherID
Orcid

Interesses Científicos

*Theoretical study of halogen bonds in (bio)chemical systems;

*Study of protein:drug interactions;

*Theoretical study of reaction mechanisms;

*Using QM methods to study the electronic structure and spectroscopic properties of molecules


Scientific Interests

*Theoretical study of halogen bonds in (bio)chemical systems;

*Study of protein:drug interactions;

*Theoretical study of reaction mechanisms;

*Using QM methods to study the electronic structure and spectroscopic properties of molecules


Publicações selecionadas
  • Rafael Nunes, Diogo Vila-Viçosa, Miguel Machuqueiro, and Paulo J. Costa, "Biomolecular simulations of halogen bonds with a GROMOS force field", J. Chem. Theory Comput. 14, 5383−5392 (2018) {https://dx.doi.org/10.1021/acs.jctc.8b00278}
  • Paulo J. Costa, "The halogen bond: Nature and applications", Physical Sciences Reviews, 2 (11), 20170136 (2017) {https://doi.org/10.1515/psr-2017-0136}
  • Rafael Nunes, Paulo J. Costa, “Ion-Pair Halogen Bonds in 2-Halo- Functionalized Imidazolium Chloride Receptors: Substituent and Solvent Effects” Chem. Asian J. 12, 586–594 (2017) {http://dx.doi.org/10.1002/asia.201601690}
  • Pedro R. Florindo, Paulo J. Costa, M. F. M. Piedade, M. Paula Robalo, “Second-Order Nonlinear Optical properties and pH-Switchability of [(η 5 - C 5 H 5 )M(dppe)(N 4 (H)CC 6 H 4 NO 2 )][PF 6 ]/[(η 5 -C 5 H 5 )M(dppe)(N4CC 6 H 4 NO 2 )] compounds (M = Fe, Ru): synthesis, characterization and TD-DFT calculations” Inorg. Chem. 56, 6849–6863 (2017) {http://dx.doi.org/10.1021/acs.inorgchem.7b00138}