Incommensurate phases

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The study of organic molecular crystals under high pressure provides fundamental insight into crystal packing distortions and reveals mechanisms of phase transitions and the crystallization of polymorphs. These solid-state transformations can be monitored ...

Predictive computational methods have the potential to significantly accelerate the discovery of new materials with targeted properties by guiding the choice of candidate materials for synthesis. Recently, a planar pyrrole-based azaphenacene molecule (pyri ...

This study focused on understanding the influence of different amounts of calcite impurities (0 to 10% by mass) on the optimal parameters for clay dehydroxylation and the reactivity of the final calcined clay. A surface response experimental design was use ...

Cyanine dyes are organic semiconductor compounds with light absorption and emission properties useful for emerging technologies such as solar cells and light-emitting devices. The characteristics of these materials in the solid state depend on their organi ...

In this thesis I study the synthesis and basic physical properties characterization on 3

d

, 4

d

and 5

d

transition metal compounds. Great success has been obtained in 3

d

transition metal compounds, in which the electric states are well localized due t ...

In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics ...

Thermal transport is a key feature for the operation of phase change memory devices which rest on a fast and reversible transformation between the crystalline and amorphous phases of chalcogenide alloys upon Joule heating. In this paper we report on the ab ...

High-resolution angle-resolved photoemission spectroscopy data reveal evidence of a crossover from one-dimensional (1D) to three-dimensional (3D) behavior in the prototypical charge density wave (CDW) material NbSe3. In the low-temperature 3D regime, gaps ...

We use ultrafast transient absorption microscopy to map the effect of structural disorder on the photophysical properties within a micrometer-sized crystal of methylammonium lead iodide (CH3NH3PbI3) perovskite. We reveal a spatial inhomogeneity of the stru ...

Hard-sphere colloids are model systems in which to study the glass transition and universal properties of amorphous solids. Using covariance matrix analysis to determine the vibrational modes, we experimentally measure here the scaling behavior of the dens ...

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal structure together wi ...

Incommensurate phases

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DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Large-Scale Computational Screening of Molecular Organic Semiconductors Using Crystal Structure Prediction

Assessing the Effect of Calcite Impurities in Clay on Optimal Dehydroxylation Parameters for Enhanced Reactivity

Spatial and Morphological Control of Cyanine Dye Thin Films

Synthesis and Physical Properties of 3d, 4d and 5d Transition Metal Compounds

eQE: An open-source density functional embedding theory code for the condensed phase

First-principles calculation of lattice thermal conductivity in crystalline phase change materials: GeTe, Sb2Te3, and Ge2Sb2Te5

Dimensional Crossover in a Charge Density Wave Material Probed by Angle-Resolved Photoemission Spectroscopy

Lattice Distortions Drive Electron-Hole Correlation within Micrometer-Size Lead-Iodide Perovskite Crystals

Scaling for hard-sphere colloidal glasses near jamming

Band structure diagram paths based on crystallography