Carlos ES Bernardes

Contactos

Centro de Química e Bioquímica

Sala/Gabinete 8.3.44
Ext. Principal 28344
Telefone Direto 217500005
Email cebernardes@ciencias.ulisboa.pt
Página Pessoal

Carreira Investigacao
Categoria Investigador Doutorado Contratado ao Abrigo do DL57

Indicadores

ResearcherID
Orcid

Scientific Interests

i) Development of molecular force fields for ionic liquids (IL) and organic solid materials and its use to investigate the ILs nano-segregated structure.

ii) The study of polymorphism in organic materials (i.e. the ability of one molecule to crystallize in more than one molecular packing), using a combination of theoretical and computational approaches. In particular, the study of the mechanisms of formation of solid materials from a solution, namely, the nucleation process.


Publicações selecionadas
  • C.E.S. Bernardes, M.T. Donato, M.F.M. Piedade, H.P. Diogo, J.N. Canongia Lopes, M.E. Minas da Piedade; “A Force Field for MD Simulations on Rhenium Organometallic Compounds Developed From Enthalpy of Sublimation and X-ray Diffraction Measurements”; Journal Chemical Thermodynamics 2019, 133, 60-69. DOI: 10.1016/j.jct.2019.01.016
  • R.G. Simões, C.E.S. Bernardes, A. Joseph, M.F.M. Piedade, W. Kraus, F. Emmerling, H.P. Diogo, M.E. Minas da Piedade; “Polymorphism in Simvastatin: Twinning, Disorder and Enantiotropic Phase Transitions”; Molecular Pharmaceutics 2018, 15, 5349-5360. DOI: 10.1021/acs.molpharmaceut.8b00818
  • C.E.S. Bernardes, K. Shimizu, J.N. Canongia Lopes; “Comparative Structural Analyses in Four Ionic Liquid Systems: The Two Low-q Peaks of IL Structure Factor Functions”; Molecular Simulation 2018, 44, 478-484. DOI: 10.1080/08927022.2017.1396329
  • C.E.S. Bernardes; “AGGREGATES: Finding Structures in Simulation Results of Solutions”; Journal of Computational Chemistry 2017, 38, 753-765. DOI: 10.1002/jcc.24735
  • C.E.S. Bernardes, A. Joseph; “Evaluation of the OPLS-AA Force Field for the Study of Structural and Energetic Aspects of Molecular Organic Crystals”; Journal of Physical Chemistry A 2015, 119, 3023-3034. DOI: 10.1021/jp512349r

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