Guiding ab initio calculations by alchemical derivatives-Reference-Cited by-同舟云学术

Guiding ab initio calculations by alchemical derivatives

Published:2016-03-14 Issue:10 Volume:144 Page:104103
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

to Baben M.¹²³,Achenbach J. O.²,von Lilienfeld O. A.³⁴⁵

Affiliation:

1. GTT Technologies, Kaiserstraße 100, 52134 Herzogenrath, Germany

2. Materials Chemistry, RWTH Aachen University, Kopernikusstr. 10, 52074 Aachen, Germany

3. Institute of Pure and Applied Mathematics, University of California Los Angeles, Los Angeles, California 90095, USA

4. Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), University of Basel, Klingelbergstrasse 80, 4056 Basel, Switzerland

5. General Chemistry (ALGC), Free University of Brussels, Pleinlaan 2, 1050 Brussels, Belgium

Funder

IPAM, University of California Los Angeles

Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (SNF)

RWTH Aachen University (RWTH Aachen)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4943372

Reference30 articles.

1. Towards the computational design of solid catalysts

2. The high-throughput highway to computational materials design

3. A proposal for an unusually stiff and moderately ductile hard coating material: Mo2BC

4. Supertoughening in B1 transition metal nitride alloys by increased valence electron concentration

5. Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

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