Unexpectedly large impact of van der Waals interactions on the description of heterogeneously catalyzed reactions: the water gas shift reaction on Cu(321) as a case example

Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(1 1 1) from density functional theory based calculations

(2016) Hèctor Prats et al.   JOURNAL OF CATALYSIS

Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction

(2014) José A. Rodriguez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis

(2014) Francesc Viñes et al.   CHEMICAL SOCIETY REVIEWS

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

Theoretical assessment of graphene-metal contacts

(2013) Patanachai Janthon et al.   JOURNAL OF CHEMICAL PHYSICS

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

Density Functional Kinetic Monte Carlo Simulation of Water–Gas Shift Reaction on Cu/ZnO

(2013) Liu Yang et al.   Journal of Physical Chemistry C

Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

(2013) João P. Prates Ramalho et al.   RSC Advances

Unraveling the mechanism of the NO reduction by CO on gold based catalysts

(2012) José L.C. Fajín et al.   JOURNAL OF CATALYSIS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces

(2012) José L. C. Fajín et al.   Journal of Chemical Theory and Computation

Influence of Step Defects on Methanol Decomposition: Periodic Density Functional Studies on Pd(211) and Kinetic Monte Carlo Simulations

(2012) Sen Lin et al.   Journal of Physical Chemistry C

A New Type of Strong Metal–Support Interaction and the Production of H2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) Catalysts

(2012) Albert Bruix et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

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

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper

(2009) José L.C. Fajín et al.   JOURNAL OF CATALYSIS

Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2

(2009) Poul Georg Moses et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)

(2009) José L. C. Fajín et al.   JOURNAL OF CHEMICAL PHYSICS

Step Effects on the Dissociation of NO on Close-Packed Rhodium Surfaces

(2009) J. Rempel et al.   Journal of Physical Chemistry C

Towards the computational design of solid catalysts

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

A molecular view of heterogeneous catalysis

(2008) Claus Hviid Christensen et al.   JOURNAL OF CHEMICAL PHYSICS

Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations

(2008) Bart A. De Moor et al.   Journal of Physical Chemistry C

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY