0000-0002-1937-2571
Equivalence Testing and the Second Generation P-Value
robustclearexciting
Evaluation of Sampling Algorithms Used for Bayesian Uncertainty Quantification of Molecular Dynamics Force Fields
Unimolecular and bimolecular reactions of organic intermediates on metal oxide catalysts: an update
Toward Quantum Chemical Free Energy Simulations of Platinum Nanoparticles on Titania Support
Derivation of an Adsorption Isotherm, Chemical Potential, and Entropy for 2D Gas Adsorbates with Packing Exclusions and Attractive Interactions
Toward Understanding and Controlling Organic Reactions on Metal Oxide Catalysts
Acetylene Semi-Hydrogenation on a Perovskite Oxyhydride Surface: Insights from First Principles and Microkinetic Modeling
Evidence of redox cycling as a sub-mechanism in hydrogen production during ethanol steam reforming over La0.7Sr0.3MnO3- perovskite oxide catalysts
Mechanism for Acetone and Crotonaldehyde Production during Steam Reforming of Ethanol over La0.7Sr0.3MnO3–x Perovskite: Evidence for a Shared C4 Aldol Addition Intermediate
Design of tough adhesive from commodity thermoplastics through dynamic crosslinking
Ethanol Conversion over La0.7Sr0.3MnO3–x(100): Autocatalysis, Adjacent O-Vacancies, Disproportionation, and Dehydrogenation
CheKiPEUQ Intro 1: Bayesian Parameter Estimation Considering Uncertainty or Error from both Experiments and Theory**
CheKiPEUQ Intro 2: Harnessing Uncertainties from Data Sets, Bayesian Design of Experiments in Chemical Kinetics**
Cover Feature: CheKiPEUQ Intro 1: Bayesian Parameter Estimation Considering Uncertainty or Error from both Experiments and Theory (ChemCatChem 21/2020)
A Method for Obtaining Liquid–Solid Adsorption Rates from Molecular Dynamics Simulations: Applied to Methanol on Pt(111) in H2O
Extracting meaningful standard enthalpies and entropies of activation for surface reactions from kinetic rates
Surface Reactions and Catalytic Activities for Small Alcohols over LaMnO3(100) and La0.7Sr0.3MnO3(100): Dehydrogenation, Dehydration, and Oxidation
Microkinetic simulation and fitting of the temperature programmed reaction of methanol on CeO2(111): H2 and H2O + V production
Experimental data based combinatorial kinetic simulations for predictions of synergistic catalyst mixtures
Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis
Coupling of Acetaldehyde to Crotonaldehyde on CeO2–x(111): Bifunctional Mechanism and Role of Oxygen Vacancies
Effect of Sr Substitution in LaMnO3(100) on Catalytic Conversion of Acetic Acid to Ketene and Combustion-Like Products
Selective Benzyl Alcohol Oxidation over Pd Catalysts
The ‐relation and a simple method to predict how many data points are needed for relevant steady‐state detection
SQERT-T: alleviating kinetic Monte Carlo (KMC)-stiffness in transient KMC simulations
Electrons to Reactors Multiscale Modeling: Catalytic CO Oxidation over RuO2
Gold as a modifier of metal nanoparticles: effect on structure and catalysis
Below-Room-Temperature C–H Bond Breaking on an Inexpensive Metal Oxide: Methanol to Formaldehyde on CeO2(111)
Ambient-Pressure XPS Studies of Reactions of Alcohols on SrTiO3(100)
SQERTSS: Dynamic rank based throttling of transition probabilities in kinetic Monte Carlo simulations
Correction to “Comment on ‘Equilibrium Constants and Rate Constants for Adsorbates: 2D Ideal Gas, 2D Ideal Lattice Gas, and Ideal Hindered Translator Models’”
Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts
Inside Cover: Molecular Origin of the Selectivity Differences between Palladium and Gold–Palladium in Benzyl Alcohol Oxidation: Different Oxygen Adsorption Properties (ChemCatChem 2/2017)
Molecular Origin of the Selectivity Differences between Palladium and Gold–Palladium in Benzyl Alcohol Oxidation: Different Oxygen Adsorption Properties
Simulation and fitting of complex reaction network TPR: The key is the objective function
Generalized adsorption isotherms for molecular and dissociative adsorption of a polar molecular species on two polar surface geometries: Perovskite (100) (Pm-3m) and fluorite (111) (Fm-3m)
Back Cover: Microkinetic Modeling of Benzyl Alcohol Oxidation on Carbon‐Supported Palladium Nanoparticles (ChemCatChem 15/2016)
Microkinetic Modeling of Benzyl Alcohol Oxidation on Carbon‐Supported Palladium Nanoparticles
Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies
Wavelet-based surrogate time series for multiscale simulation of heterogeneous catalysis
Benzyl alcohol oxidation on carbon-supported Pd nanoparticles: Elucidating the reaction mechanism
Aromatic-hydroxyl interaction of an alpha-aryl ether lignin model-compound on SBA-15, present at pyrolysis temperatures
Elucidation of Intermediates and Mechanisms in Heterogeneous Catalysis Using Infrared Spectroscopy
Interaction of isophorone with Pd(111): A combination of infrared reflection-absorption spectroscopy, near-edge x-ray absorption fine structure, and density functional theory studies
Reaction efficiency effects on binary chemical reactions.
Vibrational spectra of CO adsorbed on oxide thin films: A tool to probe the surface defects and phase changes of oxide thin films
Kinetic Evidence for a Non-Langmuir-Hinshelwood Surface Reaction: H/D Exchange over Pd Nanoparticles and Pd(111)
Standard States for Adsorption on Solid Surfaces: 2D Gases, Surface Liquids, and Langmuir Adsorbates
Temperature dependence of the 2-butene hydrogenation over supported Pd nanoparticles and Pd(111)
Subsurface Hydrogen Diffusion into Pd Nanoparticles: Role of Low-Coordinated Surface Sites and Facilitation by Carbon
Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111)
A kinetic study on the conversion of cis-2-butene with deuterium on a Pd/Fe3O4 model catalyst
Olefin hydrogenation on Pd model supported catalysts: New mechanistic insights
Kinetics of NO + H+ + NO3- -> NO2 + HNO2 on BaNa-Y: Evidence for a Diffusion-Limited A + B -> 0 Reaction on a Surface
Role of Low-Coordinated Surface Sites in Olefin Hydrogenation: A Molecular Beam Study on Pd Nanoparticles and Pd(111)
Role of hydrogen in olefin isomerization and hydrogenation: a molecular beam study on Pd model supported catalysts
Adsorption Entropies and Enthalpies and Their Implications for Adsorbate Dynamics
TPD of NO2- and NO3- from Na-Y: The relative stabilities of nitrates and nitrites in low temperature DeNOx catalysis
TPD of nitric acid from BaNa-Y: evidence that a nanoscale environment can alter a reaction mechanism
An overview of the mechanisms of NOx reduction with oxygenates over zeolite and gamma-Al2O3 catalysts
Catalytic reduction of NH4NO3 by NO: Effects of solid acids and implications for low temperature DeNO(x) processes
Enthalpy and entropy of acetone interacting with Degussa P25TiO(2) determined by chemical ionization mass spectrometry
0000-0002-1937-2571
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