646 citations · 2.1k across the 28 of their papers we have counts for
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Negative Thermal Expansion in Cubic Ice: A Collective Quantum Effect of the hydrogen-bond network
Loan Renaud, Tomasz Poreba, Richard Gaal +3
We report neutron powder diffraction measurements and path-integral molecular dynamics simulations of stacking-disorder-free cubic ice I, produced by topotactic degassing of C2…
Reproducible container solutions for codes and workflows in materials science
Dylan Bissuel, Léo Orveillon, Benjamin Arrondeau +15
A computing solution combining the GNU Guix functional package manager with the Apptainer container system is presented. This approach provides fully declarative and reproducible s…
Dual quantum locking: Dynamic coupling of hydrogen and water sublattices in hydrogen filled ice
Loan Renaud, Tomasz Poreba, Simone Di Cataldo +7
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice stru…
Thermal dependence of the hydrated proton and optimal proton transfer
Félix Mouhat, Matteo Peria, Tommaso Morresi +3
Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing i…
Navigating at Will on the Water Phase Diagram
Silvio Pipolo, Mathieu Salanne, Guillaume Ferlat +3
Despite the simplicity of its molecular unit, water is a challenging system because of its uniquely rich polymorphism and predicted but yet unconfirmed features. Introducing a nove…
Ionic ammonia ice
S. Ninet, F. Datchi, P. Dumas +6
We report experimental and theoretical evidence that solid molecular ammonia becomes unstable at room temperature and high pressures and transforms into an ionic crystalline form.…
High Energy Density Mixed Polymeric Phase From Carbon Monoxide and Nitrogen
Zamaan Raza, Chris J. Pickard, Carlos Pinilla +1
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very…
Clar's Theory, STM Images, and Geometry of Graphene Nanoribbons
Tobias Wassmann, Ari P. Seitsonen, A. Marco Saitta +2
We show that Clar's theory of the aromatic sextet is a simple and powerful tool to predict the stability, the π-electron distribution, the geometry, the electronic/magnetic structu…
Raman spectra of bilayer graphene to probe the electrostatic environment
Paola Gava, Michele Lazzeri, A. Marco Saitta +1
The Raman shift, broadening, and relative Raman intensities of bilayer graphene are computed as functions of the electron concentration. We include dynamic effects for the phonon f…
Ab-initio study of gap opening and screening effects in gated bilayer graphene
Paola Gava, Michele Lazzeri, A. Marco Saitta +1
The electronic properties of doped bilayer graphene in presence of bottom and top gates have been studied and characterized by means of Density Functional Theory calculations. Vary…
Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
Tobias Wassmann, Ari P. Seitsonen, A. Marco Saitta +2
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the envir…
Giant non-adiabatic effects in layer metals: Raman spectra of intercalated graphite explained
A. Marco Saitta, Michele Lazzeri, Matteo Calandra +1
The occurrence of non-adiabatic effects in the vibrational properties of metals have been predicted since the 60's, but hardly confirmed experimentally. We report the first fully \…
Entropy-based measure of structural order in water
Rubens Esposito, Franz Saija, A. Marco Saitta +1
We analyze the nature of the structural order established in liquid TIP4P water in the framework provided by the multi-particle correlation expansion of the statistical entropy. Di…
A new and efficient approach to time-dependent density-functional perturbation theory for optical spectroscopy
B. Walker, A. M. Saitta, R. Gebauer +1
Using a super-operator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is given a matrix conti…
Multiple plasmon resonances in naturally-occurring multiwall nanotubes: infrared spectra of chrysotile asbestos
Etienne Balan, Francesco Mauri, Celine Lemaire +4
Chrysotile asbestos is formed by densely packed bundles of multiwall hollow nanotubes. Each wall in the nanotubes is a cylindrically wrapped layer of . We sho…
Evolution of Fragments Formed at the Rupture of a Knotted Alkane Molecule
A. Marco Saitta, Michael L. Klein
Common experience tells us that a knot significantly weakens the polymer strand in which it is tied, which in turn leads to more facile chain rupture under tensile loading. Using f…
Polyethylene under tensile load: strain energy storage and breaking of linear and knotted alkanes probed by first-principles molecular dynamics calculations
A. Marco Saitta, Michael L. Klein
The mechanical resistance of a polyethylene strand subject to tension and the way its properties are affected by the presence of a knot is studied using first-principles molecular…
Influence of a knot on the strength of a polymer strand
A. Marco Saitta, Paul D. Soper, E. Wasserman +1
Many experiments have been done to determine the relative strength of different knots, and these show that the break in a knotted rope almost invariably occurs at a point just outs…
Effects of disorder on the optical properties of the (Zn,Mg)(S,Se) quaternary alloy
Antonino Marco Saitta, Stefano de Gironcoli, Stefano Baroni
The electronic and optical properties of (Zn,Mg)(S,Se) wide-gap solid solutions are studied using ab initio techniques and starting from the previously determined atomistic structu…
Structural and Electronic Properties of a Wide-gap Semiconductor Alloy: Zn_xMg_{1-x}S_ySe_{1-y}
Antonino Marco Saitta, Stefano de Gironcoli, Stefano Baroni
The structural properties of the solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte…
Phonon Softening and Elastic Instabilities in the Cubic-to-Orthorhombic Structural Transition of CsH
A. M. Saitta, D. Alfe`, S. de Gironcoli +1
The cubic-to-orthorhombic structural transition occurring in CsH at a pressure of about 17 GPa is studied by ab initio calculations. The relative stability of the competing structu…