Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree–Fock exchange

Fast Prediction of Adsorption Properties for Platinum Nanocatalysts with Generalized Coordination Numbers

(2014) Federico Calle-Vallejo et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals

(2014) Patanachai Janthon et al.   Journal of Chemical Theory and Computation

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Effects ofd-band shape on the surface reactivity of transition-metal alloys

(2014) Hongliang Xin et al.   PHYSICAL REVIEW B

Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

(2013) Patanachai Janthon et al.   Journal of Chemical Theory and Computation

Finding Correlations of the Oxygen Reduction Reaction Activity of Transition Metal Catalysts with Parameters Obtained from Quantum Mechanics

(2013) Ted H. Yu et al.   Journal of Physical Chemistry C

Long-range magnetic order in a purely organic 2D layer adsorbed on epitaxial graphene

(2013) Manuela Garnica et al.   Nature Physics

Electronic Structure Effects in Transition Metal Surface Chemistry

(2013) A. Vojvodic et al.   TOPICS IN CATALYSIS

Using Photoelectron Spectroscopy and Quantum Mechanics to Determine d-Band Energies of Metals for Catalytic Applications

(2012) Timo Hofmann et al.   Journal of Physical Chemistry C

Hydrogen Storage in Metal–Organic Frameworks

(2011) Myunghyun Paik Suh et al.   CHEMICAL REVIEWS

Molecular spintronics

(2011) Stefano Sanvito   CHEMICAL SOCIETY REVIEWS

Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

(2010) Ke Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Fundamental studies of methanol synthesis from CO2 hydrogenation on Cu(111), Cu clusters, and Cu/ZnO(0001̄)

(2010) Yixiong Yang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS