Crystal structure prediction from first principles.

By Scott M. Woodley, R. Catlow. Nature Materials, 2008

620 citations recorded by the source corpus.

Subfields: Catalysis, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/2c16a4c3e34b9ba1d332604f475acadb72a602ce

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Catalysis

1. Matthias Scheffler
2. Jeffrey M. McMahon
3. Carlo Pierleoni
4. David M. Ceperley
5. Miguel A. Morales

In Materials Chemistry

1. Bryan R. Goldsmith
2. Christopher J. Bartel
3. Christopher Sutton
4. Luca M. Ghiringhelli
5. Matthias Scheffler
6. Runhai Ouyang
7. Jeffrey M. McMahon
8. Carlo Pierleoni

Citations in the corpus

• New tolerance factor to predict the stability of perovskite oxides and halides (2018, background): “ization to halide perovskites severely limits the applicability of t for materials discovery. In this work, we present a new tolerance factor, τ, which has the form: 𝜏=𝑟𝑋 𝑟� −�𝐴(�𝐴− 𝑟�/𝑟� ln(𝑟�/𝑟�) ) (2) where n A is the oxidation state of A and r i is the ionic radius of ion i. A high ove”
• The Properties of Hydrogen and Helium Under Extreme Conditions (2011, methodology): “Following more recent advancements in structure prediction methods (Woodley and Catlow, 2008), as discussed in prior sections, McMahon and Ceperley, 2011a considered atomic hydrogen, predicting a large number of previously unidentified structures.”