Guiding ab initio calculations by alchemical derivatives

Charting the complete elastic properties of inorganic crystalline compounds

(2015) Maarten de Jong et al.   Scientific Data

Modulation of transport properties of RuO2with 3d transition metals

(2014) Denis Music et al.   Materials Research Express

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Exploring Chemical Space with the Alchemical Derivatives

(2013) Robert Balawender et al.   Journal of Chemical Theory and Computation

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Toughness enhancement in hard ceramic thin films by alloy design

(2013) H. Kindlund et al.   APL Materials

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

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

(2011) D.G. Sangiovanni et al.   ACTA MATERIALIA

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Alchemical derivatives of reaction energetics

(2010) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio energy gradients in chemical compound space

(2009) O. Anatole von Lilienfeld   JOURNAL OF CHEMICAL PHYSICS

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

(2009) J Emmerlich et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry