High-throughput calculations of catalytic properties of bimetallic alloy surfaces

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

(2019) Jacob R. Boes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First principles micro-kinetic model of catalytic non-oxidative dehydrogenation of ethane over close-packed metallic facets

(2019) Martin Hangaard Hansen et al.   JOURNAL OF CATALYSIS

Selectivity of Synthesis Gas Conversion to C2+ Oxygenates on fcc(111) Transition-Metal Surfaces

(2018) Julia Schumann et al.   ACS Catalysis

Recent Advances in Electrocatalysts for Oxygen Reduction Reaction

(2016) Minhua Shao et al.   CHEMICAL REVIEWS

The optimal one dimensional periodic table: a modified Pettifor chemical scale from data mining

(2016) Henning Glawe et al.   NEW JOURNAL OF PHYSICS

Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction

(2016) M. Escudero-Escribano et al.   SCIENCE

Recent Progress in Cobalt-Based Heterogeneous Catalysts for Electrochemical Water Splitting

(2015) Jiahai Wang et al.   ADVANCED MATERIALS

The Challenge of Electrochemical Ammonia Synthesis: A New Perspective on the Role of Nitrogen Scaling Relations

(2015) Joseph H. Montoya et al.   ChemSusChem

FireWorks: a dynamic workflow system designed for high-throughput applications

(2015) Anubhav Jain et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis

(2015) Andrew J. Medford et al.   JOURNAL OF CATALYSIS

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals

(2015) Jess Wellendorff et al.   SURFACE SCIENCE

Adsorption of aromatics on the (111) surface of PtM and PtM3 (M = Fe, Ni) alloys

(2015) Alyssa J. R. Hensley et al.   RSC Advances

The first-principles study on Zr3Al and Sc3Al in L12 structure

(2013) Nihat Arıkan   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Electrocatalyst approaches and challenges for automotive fuel cells

(2012) Mark K. Debe   NATURE

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Towards the computational design of solid catalysts

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

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

A Review of Recent Literature to Search for an Efficient Catalytic Process for the Conversion of Syngas to Ethanol

(2008) Velu Subramani et al.   ENERGY & FUELS