Results 61 to 70 of about 1,455 (136)

Selective O₂/N₂ Separation Using Grazyne Membranes: A Computational Approach Combining Density Functional Theory and Molecular Dynamics

Nanomaterials
The separation of oxygen (O2) and nitrogen (N2) from air is a process of utmost importance nowadays, as both species are vital for numerous fundamental processes essential for our development.
Adrià Calzada, Francesc Viñes, Pablo Gamallo   +2 more
doaj   +1 more source

Jogo computacional 3D em primeira pessoa: uma possibilidade para o ensino de química

Revista Brasileira de Ensino de Ciência e Tecnologia, 2019
Nas últimas duas décadas, a utilização dos computadores tem se intensificado no ambiente escolar. A tecnologia envolvida no ambiente computacional tornou-se indissociável do cotidiano dos estudantes, de forma o lúdico ganhou importância e os jogos ...
Haroldo Luis Ribas, Fabiana Roberta Gonçalves e Silva Hussein, Carlos Alberto Marques   +2 more
doaj   +1 more source

Moving from Classical Ru-NHC to Neutral or Charged Rh-NHC Based Catalysts in Olefin Metathesis

Molecules, 2016
Considering the versatility of oxidation states of rhodium together with the successful background of ruthenium-N-heterocyclic carbene based catalysts in olefin metathesis, it is envisaged the exchange of the ruthenium of the latter catalysts by rhodium,
Albert Poater
doaj   +1 more source

Multi-addition on nano-encapsulated fullerene derivatives bearing one functional group: Impact of the initial moiety

Next Materials
Fullerene multi-adducts have drawn significant research interest due to their remarkable properties, which often surpass those of mono-adducts across various applications.
Anna Pantelia, Tània Pèlachs, Clara Sabrià, Carles Fuertes-Espinosa, Leandros P. Zorba, Georgios Rotas, Ferran Feixas, Xavi Ribas, Georgios C. Vougioukalakis   +8 more
doaj   +1 more source

Versatile deprotonated NHC: C,N-bridged dinuclear iridium and rhodium complexes

Beilstein Journal of Organic Chemistry, 2016
Bearing the versatility of N-heterocyclic carbene (NHC) ligands, here density functional theory (DFT) calculations unravel the capacity of coordination of a deprotonated NHC ligand (pNHC) to generate a doubly C2,N3-bridged dinuclear complex.
Albert Poater
doaj   +1 more source

El Premio Nobel de Química 2013 para Químicos Computacionales

Educación Química, 2018
Los líderes de la química computacional fueron galardonados este año con el Premio Nobel de Química. La mecánica molecular funciona y permite estudiar interesantes problemas químicos.
Laura Domínguez, Carlos Amador Bedolla
doaj   +1 more source

Bridging heterogeneous and homogeneous catalysis in carbon dioxide valorization

npj Materials Sustainability
The valorization of carbon dioxide (CO2) into fuels and chemicals represents both a scientific challenge and an opportunity for sustainable energy transition.
Sergio Posada-Pérez, Anna Vidal-López, Aleix Comas-Vives, Albert Poater   +3 more
doaj   +1 more source

Data from the release kinetics of curcumin and piperine from native and modified cassava starch nanoparticles into simulated gastric media. [PDF]

Data Brief
Rosero-Posso WA, Murillo JAA, Villa CC.
europepmc   +1 more source

Supramolecular purification of mono-adamantane mixtures <i>via</i> stabilized three-shell Matryoshka assemblies. [PDF]

Chem Sci
Sabrià C, Pèlachs T, Imaz I, Maspoch D, Feixas F, Ribas X.   +5 more
europepmc   +1 more source

Skeletal Rearrangement of Biaryls via Rhodium-Azirine Intermediate: A Route to Solid-State Emissive Polycyclic Sulfamates. [PDF]

ACS Catal
Insa-Carreras N, Díaz-Jiménez À, Pinto A, Rodríguez L, Poater A, Roglans A, Pla-Quintana A.   +6 more
europepmc   +1 more source