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Results: 151
Gap variability upon packing in organic photovoltaics.
The variation of the HOMO-LUMO band gap is explored for varying packing arrangements of the 4mod BT-4TIC donor-acceptor molecule pair, by means of a high-throughput ab-initio random structure search of packing possibilities. 350...
Network equilibration and first-principles liquid water.
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics...
Species fractionation in atomic chains from mechanically stretched alloys.
Bettini et al (2006 Nat. Nanotechnol. 1 182-5) reported the first experimental realization of linear atomic chains (LACs) composed of different atoms (Au and Ag). The different contents of Au and Ag were observed in the chains...
The origin of two-dimensional electron gases at oxide interfaces
The response of oxide thin films to polar discontinuities at interfaces and surfaces has generated enormous activity due to the variety of interesting effects that it gives rise to. A case in point is the discovery of the...
Electrostatics and domains in ferroelectric superlattices.
The electrostatics arising in ferroelectric/dielectric two-dimensional heterostructures and superlattices is revisited within a Kittel model in order to define and complete a clear paradigmatic reference for domain formation....
Optimal finite-range atomic basis sets for liquid water and ice.
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant...
Inelastic scattering of electrons in water from first principles
Natalia E Koval, Peter Koval, Fabiana Da Pieve, Jorge Kohanoff, Emilio Artacho, Dimitris Emfietzoglou
Jun 29, 2022
Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure (MC-TS) codes used to assess biological damage, the energy loss function...
Room temperature compressibility and diffusivity of liquid water from first principles.
The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five densities, using two different van der Waals density...
Simulations and spectra of water in CO matrices.
Rafael Escribano, Emilio Artacho, Akira Kouchi, Tetusya Hama, Yuki Kimura, Hiroshi Hidaka, Naoki Watanabe
Aug 17, 2017
Models for the inclusion of water molecules in carbon monoxide matrices are developed using density functional theory applied to amorphous solid systems. The models cover a large range of systems for smaller or larger CO...
Inelastic scattering of electrons in water from first principles
Natalia E Koval, Peter Koval, Fabiana Da Pieve, Jorge Kohanoff, Emilio Artacho, Dimitris Emfietzoglou
May 18, 2022
Modelling the inelastic scattering of electrons in water is fundamental, given their crucial role in biological damage. In Monte Carlo track-structure (MC-TS) codes used to assess biological damage, the energy loss function...
Entropic bonding of the type 1 pilus from experiment and simulation.
Fabiano Corsetti, Alvaro Alonso-Caballero, Simon Poly, Raul Perez-Jimenez, Emilio Artacho
Jun 15, 2020
The type 1 pilus is a bacterial filament consisting of a long coiled proteic chain of subunits joined together by non-covalent bonding between complementing β -strands. Its strength and structural stability are critical for its...
Inelastic scattering of electrons in water from first principles
Natalia E Koval, Peter Koval, Fabiana Da Pieve, Jorge Kohanoff, Emilio Artacho, Dimitris Emfietzoglou
Jan 04, 2023
Effects of stoichiometric doping in superconducting Bi-O-S compounds.
Corentin Morice, Emilio Artacho, Siân E Dutton, Daniel Molnar, Hyeong-Jin Kim, Siddharth S Saxena
Aug 10, 2017
Newly discovered Bi-O-S compounds remain an enigma in attempts to understand their electronic properties. A recent study of Bi4O4S3 has shown it to be a mixture of two phases, Bi2OS2 and Bi3O2S3, the latter being superconducting...
One hundred years ago
Emilio Fernandez-Egea
Mar 28, 2019
A footpath in the Square de la Tour Saint-Jacques in Paris is named for the dancer Vaslav Nijinsky (1889–1950). It was in the nearby Théâtre du Châtelet that the ‘God of Dance’ astounded audiences and scandalized critics with...
Knock-on damage in bilayer graphene
We study by high-resolution transmission electron microscopy the structural response of bilayer graphene to electron irradiation with energies below the knock-on damage threshold of graphene. We observe that one type of...
Van der Waals interaction in magnetic bilayer graphene nanoribbons
We study the interaction energy between two graphene nanoribbons by first-principles calculations, including van der Waals interactions and spin polarization. For ultranarrow zigzag nanoribbons, the direct stacking is even more...
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