Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes

Modeling of the symmetry factor of electrochemical proton discharge via the Volmer reaction

(2012) Mårten E. Björketun et al.   CATALYSIS TODAY

Reentrant Mechanism for Associative Desorption:H2/Pt(110)−(1×2)

(2012) Sigrídur Gudmundsdóttir et al.   PHYSICAL REVIEW LETTERS

Accurate and efficient algorithm for Bader charge integration

(2011) Min Yu et al.   JOURNAL OF CHEMICAL PHYSICS

A theoretical evaluation of possible transition metal electro-catalysts for N2reduction

(2011) Egill Skúlason et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Standard hydrogen electrode and potential of zero charge in density functional calculations

(2011) Vladimir Tripkovic et al.   PHYSICAL REVIEW B

The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

(2010) Vladimir Tripković et al.   ELECTROCHIMICA ACTA

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

CO2Adsorption on Carbon Models of Organic Constituents of Gas Shale and Coal

(2010) Yangyang Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Density Functional Theory Study of NHx (x = 0−3) and N2 Adsorption on IrO2(110) Surfaces

(2010) Chia-Ching Wang et al.   Journal of Physical Chemistry C

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

(2010) Egill Skúlason et al.   Journal of Physical Chemistry C

Electronic structure calculations of gas adsorption on boron-doped carbon nanotubes sensitized with tungsten

(2009) Wei An et al.   CHEMICAL PHYSICS LETTERS

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density functional theory studies of the structural, electronic, and phonon properties ofLi2OandLi2CO3: Application toCO2capture reaction

(2009) Yuhua Duan et al.   PHYSICAL REVIEW B

Modeling the electrified solid–liquid interface

(2008) Jan Rossmeisl et al.   CHEMICAL PHYSICS LETTERS

Aqueous and Surface Redox Potentials from Self-Consistently Determined Gibbs Energies

(2008) Ryosuke Jinnouchi et al.   Journal of Physical Chemistry C

Photoemission and quantum chemical study ofSrTiO3(001)surfaces and their interaction withCO2

(2008) J. D. Baniecki et al.   PHYSICAL REVIEW B

Δself-consistent field method to obtain potential energy surfaces of excited molecules on surfaces

(2008) Jeppe Gavnholt et al.   PHYSICAL REVIEW B