Molecular grand-canonical ensemble density functional theory and exploration of chemical space.

By O. A. von Lilienfeld, Mark E. Tuckerman. 2006

96 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Organic Chemistry

How researchers see this paper

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

In Atomic and Molecular Physics, and Optics

1. K. Müller
2. Grgoire Montavon
3. Alexandre Tkatchenko
4. Matthias Rupp 
5. O. A. von Lilienfeld
6. Oliver T. Unke
7. Kristof T. Schütt
8. Stéphane Mallat

In Organic Chemistry

1. K. Müller
2. Grgoire Montavon
3. Alexandre Tkatchenko
4. Matthias Rupp 

Citations in the corpus

• Learning Invariant Representations of Molecules for Atomization Energy Prediction (2012, background): “A central question is how to represent molecules in a way that makes prediction of molecular properties feasible and accurate (Von Lilienfeld and Tuckerman, 2006).”