Concept

Crystal structure prediction

Publications associées (33)

Discovering hierarchies among intermetallic crystal structures

The crystal structure of a compound plays an important role in determining its properties. Here we analyze over 4000 intermetallic compounds, and we identify a hierarchical relationship between their crystal structures. By considering each intermetallic co ...

2020

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

David Lyndon Emsley, Arthur César Pinon, Albert Hofstetter, Federico Maria Paruzzo, Martins Balodis

NMR-based crystallography approaches involving the combination of crystal structure prediction methods, ab initio calculated chemical shifts and solid-state NMR experiments are powerful methods for crystal structure determination of microcrystalline powder ...

2019

New Approaches to NMR Crystallography

Federico Maria Paruzzo

The first full protocol for nuclear magnetic resonance (NMR) crystallography (NMRX) using chemical shifts was developed a decade ago, and it combines experimental isotropic chemical shifts with crystal structure prediction (CSP) and with the calculation of ...

EPFL2019

Toward an Understanding of Deformation Mechanisms in Metallic Lithium and Sodium from First-Principles

Anirudh Raju Natarajan

Metallic lithium and sodium are actively investigated as anodes for all solid-state batteries. While the mechanical properties of Li and Na remain poorly understood, there is a growing consensus that they play a crucial role in determining the integrity of ...

ACS2019

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

Michele Ceriotti, Sandip De

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 ...

2018

First-Principles Statistical Mechanics of Multicomponent Crystals

Anirudh Raju Natarajan

The importance of configurational, vibrational, and electronic excitations in crystalline solids of technological interest makes a rigorous treatment of thermal excitations an essential ingredient in first-principles models of materials behavior. This cont ...

Annual Reviews2018

Does Z' equal 1 or 2? Enhanced powder NMR crystallography verification of a disordered room temperature crystal structure of a p38 inhibitor for chronic obstructive pulmonary disease

David Lyndon Emsley

The crystal structure of the Form A polymorph of N-cyclopropyl-3-fluoro-4-methyl-5-[3-[[1-[2-[2-(methylamino) ethoxy] phenyl] cyclopropyl] amino]-2-oxo-pyrazin-1-yl] benzamide (i.e., AZD7624), determined using single-crystal X-ray diffraction (scXRD) at 10 ...

Royal Society of Chemistry2017

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

Michele Ceriotti, Mariana Rossi Carvalho, Piero Gasparotto

Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...

2016

Hg(II) coordination complexes containing the tris(2-pyridylmethyl) amine ligand: Synthesis, characterization and crystal structure analysis

Kurt Schenk, Farzaneh Fadaei Tirani

Two new Hg(II) coordination compounds containing the tris(2-pyridylmethyl)amine (TPA) ligand were synthesized by conventional and sonochemical methods, characterized by spectroscopic techniques (FT-IR and elemental analysis) and their X-ray crystallographi ...

Elsevier2016

Atomic distributions in crystal structures solved by Boolean satisfiability techniques

Mathias Soeken

The atomic distribution in crystal structures becomes very complex if atoms are disordered and randomly distributed over positions not being fully occupied. Interatomic distances between neighboring atoms might be too close for simultaneous occupancies and ...

2016

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