A half century of density functional theory

Reaction Pathways of GaN (0001) Growth from Trimethylgallium and Ammonia versus Triethylgallium and Hydrazine Using First Principle Calculations

(2015) Qi An et al.   Journal of Physical Chemistry C

Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds

(2015) Romain Gautier et al.   Nature Chemistry

The education of Walter Kohn and the creation of density functional theory

(2014) Andrew Zangwill   ARCHIVE FOR HISTORY OF EXACT SCIENCES

Mechanistic Insights into a Classic Wonder Drug—Aspirin

(2014) Jinping Lei et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Discovery of a Superhard Iron Tetraboride Superconductor

(2013) Huiyang Gou et al.   PHYSICAL REVIEW LETTERS

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

(2013) Anubhav Jain et al.   APL Materials

Quantum chemistry as a tool in bioenergetics

(2009) Margareta R.A. Blomberg et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS