8.6k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- J. Segovia2 profiles42 · h 37
- F. De Soto3 profiles34 · h 23
- M. C. Gordillo2 profiles27 · h 23
- J. Rodríguez-Quintero2 profiles26 · h 38
- J. Boronat3 profiles20 · h 25
- P. Boucaud20 · h 54
- A. Cuetos14 · h 19
- S. Zafeiropoulos13 · h 16
- C. Roberts12 · h 68
- O. Pène2 profiles12 · h 39
- A. Patti11 · h 19
- F. Soto2 profiles10 · h 16
- Centre National de la Recherche ScientifiqueFR44 papers
- Universidad de HuelvaES39 papers
- Universidad de GranadaES24 papers
- Universitat Politècnica de CatalunyaES24 papers
- Universidade de VigoES22 papers
- Heidelberg UniversityDE21 papers
- Université Paris-SudFR21 papers
- Sorbonne UniversitéFR19 papers
- Uppsala UniversitySE19 papers
- Centre National d'Études SpatialesFR18 papers
- Centro de AstrobiologíaES18 papers
- Institut de Physique de RennesFR18 papers
19 papers · 1 filter
A topology-tuned pressure valve across the isoreticular RHO zeolite family
Salvador R. G. Balestra, Antonio Rivas-Blanco, Said Hamad +1
The isoreticular index of the eight-member embedded RHO zeolite hierarchy operates as a phenomenological design knob that tunes the mechanical critical pressure of the framework va…
Transferable classical force field for pure and mixed metal halide perovskites parameterized from first principles
Juan Antonio Seijas-Bellido, Bipasa Samanta, Karen Valadez-Villalobos +8
Many key features in photovoltaic perovskites occur in relatively long time scales and involve mixed compositions. This requires realistic but also numerically simple models. In th…
Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: The case of p-type SnSe
Anderson S. Chaves, Robert Luis González-Romero, Juan J. Meléndez +1
Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting technologies. The BoltzTr…
Efficient Modelling of Ion Structure and Dynamics in Inorganic Metal Halide Perovskites
Salvador Rodriguez-Gomez Balestra, Jose Manuel Vicent-Luna, Sofia Calero +2
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellen…
The Si-Ge substitutional series in the chiral STW Zeolite Structure Type
Reus Tiago Rigo, Salvador Rodríguez-Gómez Balestra, Said Hamad +4
The whole compositional range (Ge = Ge/(Ge+Si)= 0 to 1) of zeolite STW has been synthesized and studied by a comprehensive combined experimental--theoretical approach. The yiel…
Atomic charges for modeling metal-organic frameworks: Why and how
Said Hamad, Salvador R. G. Balestra, Rocio Bueno-Perez +2
Atomic partial charges are parameters of key importance in the simulation of Metal-Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly th…
Ultralow and Anisotropic Thermal Conductivity in Semiconductor As2Se3
Robert L. González-Romero, Alex Antonelli, Anderson S. Chaves +1
An ultralow lattice thermal conductivity of 0.14 W m K along the axis of AsSe single crystals was obtained at 300 K by first-principles…
Controlling Thermal Expansion: a Metal Organic Frameworks Route
Salvador R. G. Balestra, Rocío Bueno-Pérez, Said Hamad +3
Controlling thermal expansion is an important, not yet resolved, and challenging problem in materials research. A conceptual design is introduced here for the first time, for the u…
Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO
Salvador Rodríguez-Gómez Balestra, Said Hamad, A. Rabdel Ruiz-Salvador +4
Molecular valves are becoming popular for potential biomedical applications. However, little is known concerning their performance in energy and environmental areas. Zeolite RHO sh…
The symmetry-adapted configurational ensemble approach to the computer simulation of site-disordered solids
Ricardo Grau-Crespo, Said Hamad
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples a…
Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis
Said Hamad, Norge C. Hernandez, Alex G. Aziz +3
Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecul…
Zero-temperature phase diagram of D physisorbed on graphane
C Carbonell-Coronado, F De Soto, C Cazorla +2
We determined the zero-temperature phase diagram of D physisorbed on graphane using the diffusion Monte Carlo method. The substrate used was C-graphane, an allotropic form of t…
Second layer of H2 and D2 adsorbed on graphene
M. C. Gordillo, J. Boronat
We report diffusion Monte Carlo calculations on the phase diagrams of para-H2 and ortho-D2 adsorbed on top of a first layer of the same substances on graphene. We found that the gr…
4He adsorbed outside a single carbon nanotube
M. C. Gordillo, J. Boronat
The phase diagrams of He adsorbed on the external surfaces of single armchair carbon nanotubes with radii in the range 3.42 -- 10.85 Å\ are calculated using the diffusion Monte…
Phase separation and surface segregation in ceria-zirconia solid solutions
Ricardo Grau-Crespo, Nora H. de Leeuw, Said Hamad +1
Using a combination of density functional theory calculations and statistical mechanics, we show that a wide range of intermediate compositions of ceria - zirconia solid solutions…
Phase diagram of H2 adsorbed on graphene
M. C. Gordillo, J. Boronat
The phase diagram of the first layer of H adsorbed on top of a single graphene sheet has been calculated by means of a series of diffusion Monte Carlo (DMC) simulations. We hav…
Quantum Fluids in Nanotubes: a Quantum Monte Carlo Approach
M. C. Gordillo, J. Boronat
We review quantum Monte Carlo results on energetic and structure properties of quantum fluids adsorbed in a bundle of carbon nanotubes. Using realistic interatomic interactions the…
4He adsorbed inside (10,10) single walled carbon nanotubes
M. C. Gordillo, J. Boronat, J. Casulleras
Diffusion Monte Carlo calculations on the adsorption of He in open-ended single walled (10,10) nanotubes are presented. We have found a first order phase transition separating…
Combining quantum and classical density functional theory for ion-electron mixtures
A. A. Louis, H. Xu, J. A. Anta
We combine techniques from quantum and from classical density functional theory (DFT) to describe electron-ion mixtures. For homogeneous systems, we show how to calculate ion-ion a…