Category Archives: Publications
Rotationally invariant local bond order parameters for accurate determination of hydrate structures
I. M. Zerón, J. Algaba, J. M. Míguez, B. Mendiboure , and Felipe J. Blas, [...]
Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation. II. Effect of multiple occupancy
M. J. Torrejón, J. Algaba, F. J. Blas, J. Chem. Phys., 2024, https://doi.org/10.1063/5.0220098 In this [...]
Simulation of the THF hydrate–water interfacial free energy from computer simulation
M. J. Torrejón, C. Romero-Guzmán, M. M. Piñeiro, F. J. Blas, J. Algaba, J. Chem. [...]
Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate
S. Blázquez, J. Algaba, J. M. Míguez, C. Vega, F. J. Blas, and M. M. [...]
Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation
J. Algaba, C. Romero-Guzmán, M. J. Torrejón, and F. J. Blas. J. Chem. Phys., 2024, [...]
A copper-masked monosubstituted carbene as a general transmetalating agent toward stable carbene complexes
M. Álvarez, F. Villalba, M. Casciotti, F. Molina, G. Sciortino, A. Lledós, A. C. Albéniz, [...]
Indoor PM from residential coal combustion: Levels, chemical composition, and toxicity
E. D. Vicente, A. I.Calvo, T. Sainnokhoi, N. Kováts, A. Sánchez de la Campa, J. [...]
Transport properties of the square-well fluid from molecular dynamics simulation
M. Zerón,M. Cueto-Mora, F. J. BlasMol. Phys. 2024,DOI: 10.1080/00268976.2024.2302385 In this work, we have calculated [...]
Introducing 1,3-enyne functionalization by nitrene transfer reaction
M. Rodríguez, G. Sciortino, L. Muñoz-Gutiérrez, F. Molina, F. Maseras, M. Mar Díaz-Requejo, Pedro J. Pérez https://doi.org/10.1016/j.checat.2023.100865 In the context of carbon–nitrogen bond formation, metal-catalyzed nitrene transfer [...]
Azaborahelicene fluorophores derived from four-coordinate N,C-boron chelates: synthesis, photophysical and chiroptical properties
Vázquez-Domínguez, J. F. Rizo, J. F. Arteaga, D. Jacquemin, L. Favereau, A. Ros, U. Pischel. [...]