Concept

Unit cell

Publications associées (57)

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks

Berend Smit, Daniele Ongari, Christoph Leopold Talirz, Aliaksandr Yakutovich

We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (CO ...

2019

Structure and Function of the Branched Receptor-Binding Complex of Bacteriophage CBA120

Sergey Nazarov, Petr Leiman, Sergii Buth, Nikolai Prokhorov, Michel Plattner

Bacteriophages recognize their host cells with the help of tail fiber and tailspike proteins that bind, cleave, or modify certain structures on the cell surface. The spectrum of ligands to which the tail fibers and tailspikes can bind is the primary determ ...

ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD2019

Adsorbate-induced lattice deformation in IRMOF-74 series

Berend Smit, Cory Matthew Simon, Matthew David Witman, Efrem Daniel Braun, Davide Tiana, Sudabeh Jawahery

IRMOF-74 analogues are among the most widely studied metal-organic frameworks ( MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice i ...

Springer Nature2017

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Berend Smit, Nicola Casati, Davide Tiana

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as soli ...

2017

Band structure diagram paths based on crystallography

Giovanni Pizzi

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 ...

Elsevier2017

Switchable silver clusters

Sergio Allegri

Metallic nanoclusters form a family of novel materials with atomically defined hybrid organic/inorganic structures. Among these materials, clusters containing 44 silver atoms have emerged as one of the most interesting, because of their exceptional electro ...

EPFL2016

Asymmetric structure of 90 deg. domain walls and interactions with defects in PbTiO3

Nava Setter, Nicola Marzari, Dragan Damjanovic, Ludwig Feigl, Xiankui Wei, Anand Chandrasekaran

We investigate the atomistic structure of ferroelastic-ferroelectric 90 degrees domain walls in PbTiO3 with first-principles calculations and high-resolution scanning transmission electron microscopy. We find sharp discontinuities in the variation of latti ...

Amer Physical Soc2016

Post-deposition control of ferroelastic stripe domains and internal electric field by thermal treatment

Nava Setter, Silviu Cosmin Sandu, Ludwig Feigl, Monika Iwanowska

The dependence of the formation of ferroelastic stripe domain patterns on the thermal history is investigated by detailed piezoresponse force microscopy and X-ray diffraction experiments after and during annealing of tensile strained tetragonal Pb(Ti,Zr)O- ...

American Institute of Physics2015

Average crystal structure(s) of the embedded meta stable eta '-phase in the Al-Mg-Zn system

Philip Pattison

Meta stable embedded nano-sized -particles within a single grain extracted from an alloy having the nominal composition have been examined with X-ray diffraction. By applying the orientational and metric relationships that exist between the hexagonal unit ...

Taylor & Francis Ltd2014

Consequences of Broken Translational Symmetry in FeSexTe1-x

Marco Grioni, Luca Moreschini, Ping-Hui Lin, Davide Innocenti

We investigate the consequences of broken translational symmetry in the superconductor FeSexTe1-x using angle-resolved photoemission spectroscopy. We find that the intensity does not follow the periodicity dictated by the crystal structure, owing to the fo ...

Amer Physical Soc2014

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