Computational Chemistry Solutions

 
 


Gallery

Previous computational chemistry investigations have been featured in the cover of different top scientific journals (see above). Below are short videos on atomistic Molecular Dynamics and kinetic Monte Carlo simulations.


  • Polymers (Oxygen diffusion in Polyethylene)

                                                                       YouTube Link: https://youtu.be/ym6I2SFSHfw


  • Na+/water distribution in clays (Fluorohectorite)

                                                                       YouTube Link: https://youtu.be/yxWpPPIKN1s


  • Palladium@SiCN (nanoparticle + ceramics)

                                                                       YouTube Link: https://youtu.be/N0Tg4HDOpMg


  • Supramolecular polymers (disassembly)

                                                                        YouTube Link: https://youtu.be/7lXY9OEbRlw 


    • Supramolecular polymers (self-assembly) - Python / kinetic Monte Carlo

                                                                            YouTube Link: https://youtu.be/YEVKyxvvkNI

    • Transition-metal nanoparticles and nanoalloys

                                                                            YouTube Link: https://www.youtube.com/watch?v=UvIVN6VVFa8


    Learn more about Molecular Modeling in our YouTube channel "Molecular Modeling Tutorial" (Lectures, Parts 1-5), with > 600 subscribers and viewed more than 30K times to date. 


    Other relevant publications:

    • "Mechanistic Insights into the Self-Assembly of an Acid-Sensitive Photo-Responsive Supramolecular Polymer", K. K. Kartha, N.  K. Allampally, V. Stepanenko, S. Yagai, R. Q. Albuquerque, G. Fernández, Chem. Eur. J. 25 (2019) 9230-9236. Cover FeatureLink
    • “Mechanistic Insights into Statistical Co-Assembly of Metal Complexes", J. P. Coelho, J. Matern, R. Q. Albuquerque, G. Fernández*, Chem. Eur. J. 25 (2019) 8960-8964. Front Cover, VIP PaperLink
    • “Unraveling concomitant packing polymorphism in metallosupramolecular polymers", A. Langenstroer, K. K. Kartha, Y. Dorca, J. Droste, V. Stepanenko, R. Q. Albuquerque, M. R. Hansen, L. Sanchez*, G. Fernández*, J. Am. Chem. Soc. 141 (2019) 5192-5200, Cover FeatureLink 
    • “Chasing BODIPY: Enhancement of luminescence in homoleptic bis(dipyrrinato) Zn(II) complexes utilising symmetric and asymmetric dipyrrins", D. Tungulin, J. Leier, A. B. Carter, A. K. Powell, R. Q. Albuquerque, A.-N. Unterriner, C. Bizarri*, Chem. Eur. J. 25 (2019) 3816-3827, Cover FeatureLink 
    • “Interplay Between H-bonding and Preorganization in the Evolution of Self-Assembled Systems", D. S. Philips, K. K. Kartha, A. T. Politi, T. Krüger, R. Q. Albuquerque*, G. Fernández*, Angew. Chem. Int. Ed. 58 (2019) 4732-4736. Link 
    • "Tackling the self-aggregation of Ir(III) complexes: A theoretical study", J. P. Coelho, T. R. Almeida, R. Q. Albuquerque*, Eur. J. Inorg. Chem. (2018) 2631-2636. Cover Feature, VIP Paper.  Link 
    • "Correlating structural dynamics and catalytic activity of AgAu nanoparticles with ultrafast spectroscopy and all-atom molecular dynamics simulations", G. F. Ferbonink, T. S. Rodrigues, D. P. dos Santos, P. H. C. Camargo, R. Q. Albuquerque*, R. A. Nome*, Faraday Discuss. 208 (2018) 269-286. Link 
    • "Unveilling the role of macrodipolar interactions in the properties of self-assembled supramolecular materials", M. P. Oliveira, H.-W. Schmidt, R. Q. Albuquerque*, Chem. Eur. J. 24 (2018) 2609. Front Cover. Link
    • "Investigating the electronic structure of a supported metal nanoparticle: Pd in SiCN", T. Schmidt, R. Q. Albuquerque, R. Kempe, S. Kummel*, Phys. Chem. Chem. Phys. 18 (2016) 31966-31972.  Link
    • "In Depth insights into the key steps of delamination of charged 2D nano materials", S. Rosenfeldt, M. Stoter, M. Schlenk, T. Martin, R. Q. Albuquerque, S. Foster, J. Breu*, Langmuir 32 (2016) 10582-10588. Link
    • “Cooperative Supramolecular Polymerization driven by Metallophilic Pd-Pd Interactions”, M.J. Mayoral, C. Rest, V. Stepanenko, J. Schellheimer, R. Q. Albuquerque*, G. Fernández*, J. Am. Chem. Soc. 135 (2013) 2148-2151. Link
    • “Ni/Pd@MIL-101: Synergistic catalysis with cavity conform Pd-Ni nanoparticles”, J. Hermansdörfer, M. Friedrich, N. Miyajima, R. Q. Albuquerque, S. Kümmel, R. Kempe*, Angew. Chem. Int. Ed. 51 (2012) 11473-11477. Link