General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis

Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo

(2017) Mie Andersen et al.   JOURNAL OF CHEMICAL PHYSICS

A machine learning approach to graph-theoretical cluster expansions of the energy of adsorbate layers

(2017) Emanuele Vignola et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Temporal Acceleration Scheme for Kinetic Monte Carlo Simulations of Surface Catalytic Processes by Scaling the Rates of Fast Reactions

(2017) Eric C. Dybeck et al.   Journal of Chemical Theory and Computation

The Degree of Rate Control: A Powerful Tool for Catalysis Research

(2017) Charles T. Campbell   ACS Catalysis

Comparing the catalytic activity of the water gas shift reaction on Cu(3 2 1) and Cu(1 1 1) surfaces: Step sites do not always enhance the overall reactivity

(2016) Hèctor Prats et al.   JOURNAL OF CATALYSIS

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

Energies of Formation Reactions Measured for Adsorbates on Late Transition Metal Surfaces

(2016) Trent L. Silbaugh et al.   Journal of Physical Chemistry C

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

(2016) Hèctor Prats et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kinetic Regimes in Ethylene Hydrogenation over Transition-Metal Surfaces

(2016) Christopher J. Heard et al.   ACS Catalysis

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

(2015) A. Notario-Estévez et al.   CHEMICAL COMMUNICATIONS

Automatic Mechanism and Kinetic Model Generation for Gas- and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

(2015) Ruben Van de Vijver et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Kinetic Monte Carlo simulations of surface reactions on supported nanoparticles: A novel approach and computer code

(2015) Lothar Kunz et al.   JOURNAL OF CHEMICAL PHYSICS

Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling

(2015) Maxime Van den Bossche et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Do Ni/Cu and Cu/Ni Alloys have Different Catalytic Performances towards Water-Gas Shift? A Density Functional Theory Investigation

(2014) Yu Cheng Huang et al.   CHEMPHYSCHEM

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

CO Oxidation on Pd(111): A First-Principles-Based Kinetic Monte Carlo Study

(2014) Simone Piccinin et al.   ACS Catalysis

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

(2013) Jens Nielsen et al.   JOURNAL OF CHEMICAL PHYSICS

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

CO Oxidation on Pd(100) Versus PdO(101)- $$(\sqrt{5}\times \sqrt{5})R27^{\circ}$$ ( 5 × 5 ) R 27 ∘ : First-Principles Kinetic Phase Diagrams and Bistability Conditions

(2013) Max J. Hoffmann et al.   TOPICS IN CATALYSIS

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

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

Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers

(2012) Michail Stamatakis et al.   ACS Catalysis

A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics

(2011) Michail Stamatakis et al.   JOURNAL OF CHEMICAL PHYSICS

DFT-Based Coverage-Dependent Model of Pt-Catalyzed NO Oxidation

(2010) Rachel B. Getman et al.   ChemCatChem

Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants

(2010) Abhijit Chatterjee et al.   JOURNAL OF CHEMICAL PHYSICS

Trends of Water Gas Shift Reaction on Close-Packed Transition Metal Surfaces

(2010) Shih-Chang Huang et al.   Journal of Physical Chemistry C

DFT and kinetics study of O/O2 mixtures reacting over a graphite (0001) basal surface

(2010) Víctor Morón et al.   THEORETICAL CHEMISTRY ACCOUNTS

The water-gas shift reaction: from conventional catalytic systems to Pd-based membrane reactors-a review

(2009) D. Mendes et al.   Asia-Pacific Journal of Chemical Engineering

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

Effects of reaction conditions on iron-catalyzed Fischer–Tropsch synthesis: A kinetic Monte Carlo study

(2009) Lei Tian et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

A theoretical study of the water gas shift reaction mechanism on Cu(111) model system

(2009) Qian-Lin Tang et al.   SURFACE SCIENCE

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

Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling

(2008) Lars C. Grabow 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