32 documents found, page 1 of 4
C60+C60 molecular bonding revisited and expanded
Laranjeira, Jorge; Strutyński, Karol; Marques, Leonel; Martínez-Núñez, Emilio; Melle-Franco, ManuelSeveral dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the novel bonding schemes were found by analyzing more than 2 ns of high energy molecular dynamics semiempirical trajectories with AutoMeKin, a methodology previously used to co...
Unveiling the role of capping groups in naphthalene N-capped dehydrodipeptide h...
Vilaça, Helena; Carvalho, André; Castro, Tarsila Gabriel; Castanheira, Elisabete M. S.; Hilliou, L.; Hamley, Ian; Melle-Franco, ManuelSelf-assembled peptide-based hydrogels are archetypical nanostructured materials with a plethora of foreseeable applications in nanomedicine and as biomaterials. N-protected di- and tri-peptides are effective minimalist (molecular) hydrogelators. Independent variation of the capping group, peptide sequence and side chain modifications allows a wide chemical space to be explored and hydrogel properties to be tun...
Non-canonical amino acids as building blocks for peptidomimetics: structure, fu...
Castro, Tarsila Gabriel; Melle-Franco, Manuel; Sousa, Cristina E. A.; Cavaco-Paulo, Artur; Marcos, João CarlosThis review provides a fresh overview of non-canonical amino acids and their applications in the design of peptidomimetics. Non-canonical amino acids appear widely distributed in nature and are known to enhance the stability of specific secondary structures and/or biological function. Contrary to the ubiquitous DNA-encoded amino acids, the structure and function of these residues are not fully understood. Here,...
2D layered bimetallic phosphorous trisulfides MI MIII P2 S6 (MI = Cu, Ag; MIII ...
Oliveira, Filipa M.; Paštika, Jan; Plutnarová, Iva; Mazánek, Vlastimil; Strutyński, Karol; Melle-Franco, Manuel; Sofer, Zdeněk; Gusmão, RuiConsiderable improvements in the electrocatalytic activity of 2D metal phosphorous trichalcogenides (M2 P2 X6 ) have been achieved for water electrolysis, mostly with MII 2 [P2 X6 ]4- as catalysts for hydrogen evolution reaction (HER). Herein, MI MIII P2 S6 (MI = Cu, Ag; MIII = Sc, V, Cr, In) are synthesized and tested for the first time as electrocatalysts in alkaline media, towards oxygen reduction reaction...
Lithium halide filled carbon nanocapsules: paving the way towards lithium neutr...
Gonçalves, Gil; Sandoval, Stefania; Llenas, Marina; Ballesteros, Belén; Da Ros, Tatiana; Bortolussi, Silva; Cansolino, Laura; Ferrari, CinziaNeutron capture therapy (NCT) is a form of radiotherapy that exploits the potential of some specific isotopes to capture thermal neutrons and subsequently yield high linear energy transfer (LET) particles, suitable for cancer treatment. Recently, relevant technological improvements have been made in terms of accelerators as suitable neutron sources for NCT at hospitals. However, low selective delivery of curren...
One-step synthesis of magnetic covalent organic framework composite for the ads...
Romero, Vanesa; Fernandes, Soraia P. S.; Gonçalves, Liliana P. L.; Oliveira, Orlando; Meledina, Maria; Strutyński, Karol; Melle-Franco, ManuelA one-step procedure is reported for the synthesis of a crystalline magnetic covalent organic framework (COF) composite. While pre-functionalization of the solid substrate with a building block prior to COF growth is typically required to obtain a crystalline COF composite, our approach uses a sub-stoichiometric amount of the diamino building block during the COF synthesis. This allows for the anchoring of the ...
Sequential On-Surface Cyclodehydrogenation in a Nonplanar Nanographene
Zuzak, Rafal; Quiroga, Sabela; Engelund, Mads; Pérez, Dolores; Peña, Diego; Godlewski, Szymon; Melle-Franco, ManuelOn-surface synthesis has emerged as an attractive method for the atomically precise synthesis of new molecular nanostructures, being complementary to the widespread approach based on solution chemistry. It has been particularly successful in the synthesis of graphene nanoribbons and nanographenes. In both cases, the target compound is often generated through cyclodehydrogenation reactions, leading to planarizat...
Superconductivity in the Doped Polymerized Fullerite Clathrate from First Princ...
Laranjeira, Jorge; Errea, Ion; Dangić, Đorđe; Marques, Leonel; Melle-Franco, Manuel; Strutyński, KarolSuperconductivity in the new polymerized C60 fullerite clathrate doped with simple metals is investigated through density functional theory methods. The phonon dispersion curves are systematically computed for the clathrate structures containing the guest dopants (Li, Na, K, Be, Mg, Ca, Al, Ga, Ge) in one of the two distinct cages, fullerene-like C60 and sodalite-like C24, exhibited by this structure. Only four...
Clathrate structure of polymerized fullerite C60
Laranjeira, Jorge; Marques, Leonel; Melle-Franco, Manuel; Strutyński, Karol; Barroso, ManuelInvestigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate phase in the fullerite C60 system. Intermolecular bonds of the type 5/5 2+3 cycloaddition are induced between each C60 molecule and its twelve nearest neighbors in the face ce...
Thermoelectric properties of n-type poly (ether ether ketone)/carbon nanofiber ...
Paleo, Antonio J.; Krause, Beate; Soares, Delfim; Melle-Franco, Manuel; Muñoz, Enrique; Pötschke, Petra; Rocha, A. M.The thermoelectric properties, at temperatures from 30 °C to 100 °C, of melt-processed poly(ether ether ketone) (PEEK) composites prepared with 10 wt.% of carbon nanofibers (CNFs) are discussed in this work. At 30 °C, the PEEK/CNF composites show an electrical conductivity (σ) of ~27 S m<sup>−1</sup> and a Seebeck coefficient (S) of −3.4 μV K<sup>−1</sup>, which means that their majority charge carriers are ele...