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Electronic Structure Effects in Transition Metal Surface Chemistry

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

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Physical and Chemical Nature of the Scaling Relations between Adsorption Energies of Atoms on Metal Surfaces

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Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties

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Scaling relationships for adsorption energies of C2 hydrocarbons on transition metal surfaces

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Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study

(2011) Bin Liu et al.   Journal of Physical Chemistry C

Density functional theory in surface chemistry and catalysis

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Predictive Structure–Reactivity Models for Rapid Screening of Pt-Based Multimetallic Electrocatalysts for the Oxygen Reduction Reaction

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Communications: Exceptions to the d-band model of chemisorption on metal surfaces: The dominant role of repulsion between adsorbate states and metal d-states

(2010) Hongliang Xin et al.   JOURNAL OF CHEMICAL PHYSICS

Heterogeneous Catalytic Hydrogenation: Is Double Bond/Surface Coordination Necessary?

(2009) Françoise Delbecq et al.   Journal of Physical Chemistry Letters

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

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Towards the computational design of solid catalysts

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