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A review of multiscale modeling of metal-catalyzed reactions: Mechanism development for complexity and emergent behavior
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Non-isothermal dynamic Monte Carlo simulations of CO oxidation on Pt supported catalysts
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The Brønsted–Evans–Polanyi relation and the volcano curve in heterogeneous catalysis
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Hierarchical, multiscale surface reaction mechanism development: CO and H2 oxidation, water–gas shift, and preferential oxidation of CO on Rh
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Development of a molecular kinetic scheme for methane partial oxidation over a Rh/α-Al2O3 catalyst
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First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111)
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A systematic theoretical study of water dissociation on clean and oxygen-preadsorbed transition metals
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First principles calculations and experimental insight into methane steam reforming over transition metal catalysts
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Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models
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Hydrogenation of acetylene–ethylene mixtures over Pd and Pd–Ag alloys: First-principles-based kinetic Monte Carlo simulations
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Interplay between carbon monoxide, hydrides, and carbides in selective alkyne hydrogenation on palladium
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Effect of multiscale model uncertainty on identification of optimal catalyst properties
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Billion-atom synchronous parallel kinetic Monte Carlo simulations of critical 3D Ising systems
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The gap-tooth method in particle simulations
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Monte Carlo simulations of self-sustained oscillations of CO oxidation over non-isothermal supported catalysts
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Dynamic Monte-Carlo and mean-field study of the effect of strong adsorption sites on self-diffusion in zeolites
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Coupling kinetic Monte-Carlo and continuum models with application to epitaxial growth
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First-principles-based Monte Carlo methodology applied to O/Rh(100)
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Monte Carlo simulation of the kinetics of rapid reactions on nanometer catalyst particles
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Simulations of the reaction kinetics on nanometer supported catalyst particles
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Monte Carlo simulations of oscillations, chaos and pattern formation in heterogeneous catalytic reactions
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The UBI-QEP method: A practical theoretical approach to understanding chemistry on transition metal surfaces
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Monte Carlo simulations of the effect of crystallite size on the activity of a supported catalyst
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Recent developments on multiscale, hierarchical modeling of chemical reactors
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Growth and Properties of Ultrathin Epitaxial Layers
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Additivity rules for the estimation of thermochemical properties
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Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis
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Femtomole Adsorption Calorimetry on Single-Crystal Surfaces
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Structure sensitivity of catalytic reactions
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Generic Monte Carlo Tool for Kinetic Modeling
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A Catalytic Reaction Mechanism for Methane Partial Oxidation at Short Contact Times, Reforming, and Combustion, and for Oxygenate Decomposition and Oxidation on Platinum
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Microkinetic Modeling and Reduced Rate Expressions of Ethylene Hydrogenation and Ethane Hydrogenolysis on Platinum
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First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions
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Assessment of Overall Rate Expressions and Multiscale, Microkinetic Model Uniqueness via Experimental Data Injection: Ammonia Decomposition on Ru/γ-Al2O3 for Hydrogen Production
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Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts
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Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces
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Competitive Paths for Methanol Decomposition on Pt(111)
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On the Role of Tetramethylammonium Cation and Effects of Solvent Dynamics on the Stability of the Cage-like Silicates Si 6 O 15 6 - and Si 8 O 20 8 - in Aqueous Solution. A Molecular Dynamics Study
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Differentiation of O–H and C–H Bond Scission Mechanisms of Ethylene Glycol on Pt and Ni/Pt Using Theory and Isotopic Labeling Experiments
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Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network
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Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted−Evans−Polanyi Relations
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Correlating Particle Size and Shape of Supported Ru/γ-Al2O3 Catalysts with NH3 Decomposition Activity
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Mechanism of Ethanol Synthesis from Syngas on Rh(111)
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Structure Sensitivity of Methanol Electrooxidation on Transition Metals
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Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CHn-m(CH3)mwithn= 1, 2, 3 andm≤non Pt, Ir, Os, Pd, Rh, and Ru
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First-Principles Based Kinetic Simulations of Acetic Acid Temperature Programmed Reaction on Pd(111)
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High Throughput Experimental and Theoretical Predictive Screening of Materials − A Comparative Study of Search Strategies for New Fuel Cell Anode Catalysts
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Thermodynamic Consistency in Microkinetic Development of Surface Reaction Mechanisms
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First-Principles Analysis of the Effects of Alloying Pd with Ag for the Catalytic Hydrogenation of Acetylene−Ethylene Mixtures
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Hierarchical Multiscale Mechanism Development for Methane Partial Oxidation and Reforming and for Thermal Decomposition of Oxygenates on Rh
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Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals
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An Efficient Reaction Pathway Search Method Applied to the Decomposition of Glycerol on Platinum
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Mechanism of the Water Gas Shift Reaction on Pt: First Principles, Experiments, and Microkinetic Modeling
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Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis
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Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions
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Investigation of Gaussian4 Theory for Transition Metal Thermochemistry
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The Effects of the MgO Support and Alkali Doping on the CO Interaction with Au
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Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of Ethane on Pt(111) and Pt(211): A Density Functional Theory Study
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Study of the CH3CHOH Radical with Ultraviolet Photoelectron Spectroscopy
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Computational Study on the Thermochemistry of Cyclopentadiene Derivatives and Kinetics of Cyclopentadienone Thermal Decomposition
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Chemisorption of Organics on Platinum. 2. Chemisorption of C2Hx and CHx on Pt(111)
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A Generalized Approach for Predicting Coverage-Dependent Reaction Parameters of Complex Surface Reactions: Application to H2Oxidation over Platinum
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Kinetic phase transitions in catalytic reaction models
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Decomposition of Ethanol on Pd(111): A Density Functional Theory Study
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Identification of Descriptors for the CO Interaction with Metal Nanoparticles
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The Role of Adsorbate–Adsorbate Interactions in the Rate Controlling Step and the Most Abundant Reaction Intermediate of NH3 Decomposition on Ru
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Microkinetic Modeling of Ethane Hydrogenolysis on Metals
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Towards the computational design of solid catalysts
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Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction
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Alloy catalysts designed from first principles
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Computer modelling as a technique in materials chemistry
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Further considerations on the thermodynamics of chemical equilibria and reaction rates
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Coarse bifurcation analysis of kinetic Monte Carlo simulations: A lattice-gas model with lateral interactions
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Additivity Rules for the Estimation of Molecular Properties. Thermodynamic Properties
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Does phenomenological kinetics provide an adequate description of heterogeneous catalytic reactions?
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Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling
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Molecular dynamics of hydrogen dissociation on an oxygen covered Pt(111) surface
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Understanding mixing of Ni and Pt in the Ni/Pt(111) bimetallic catalyst via molecular simulation and experiments
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A graph-theoretical kinetic Monte Carlo framework for on-lattice chemical kinetics
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On the effects of adsorbate aggregation on the kinetics of surface reactions
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Adsorbate islanding in surface reactions: A combined Monte Carlo-lattice gas approach
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Simple models for heterogeneous catalysis: Phase transition-like behavior in nonequilibrium systems
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Lattice-gas model mimicking the NO+CO reaction on Pt(100)
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Calorimetric heats for CO and oxygen adsorption and for the catalytic CO oxidation reaction on Pt{111}
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A method for accelerating the molecular dynamics simulation of infrequent events
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Accurate thermochemistry for larger molecules: Gaussian-2 theory with bond separation energies
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Transition path sampling and the calculation of rate constants
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Gaussian-3 theory using density functional geometries and zero-point energies
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Understanding Molecular Simulation: From Algorithms to Applications
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Theory and simulation of jump dynamics, diffusion and phase equilibrium in nanopores
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Ab initiodensity-functional study of NO on close-packed transition and noble metal surfaces: I. Molecular adsorption
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Catalytic dehydrogenation onset of liquid organic hydrogen carrier, perhydro-dibenzyltoluene: The effect of Pd and Pt subsurface configurations
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A hybrid stochastic-deterministic algorithm for lattice-gas models of catalytic reactions and the computation of TPD spectra
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2016.03.032openalex-snapshot
Autothermal reforming of methane on rhodium catalysts: Microkinetic analysis for model reduction
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2016.04.031openalex-snapshot
CFD modeling of catalytic reactions in open-cell foam substrates
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2017.02.029openalex-snapshot
Modeling pore processes for particle-resolved CFD simulations of catalytic fixed-bed reactors
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2018.12.016openalex-snapshot
Direct coupling of continuum and kinetic Monte Carlo models for multiscale simulation of electrochemical systems
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2019.06.025openalex-snapshot
Modeling and control of cell wall thickness in batch delignification
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2020.107117openalex-snapshot
Multiscale modeling and control of pulp digester under fiber-to-fiber heterogeneity
inferred← citeshttps://doi.org/10.1016/j.compchemeng.2024.108922openalex-snapshot
Multilevel on-the-fly sparse grids for coupling coarse-grained and high fidelity models in heterogeneous catalysis
inferred← citeshttps://doi.org/10.1016/j.cpc.2014.04.003openalex-snapshot
kmos: A lattice kinetic Monte Carlo framework
inferred← citeshttps://doi.org/10.1016/j.cpc.2023.108754openalex-snapshot
Automated descriptor selection, volcano curve generation, and active site determination using the DescMAP software
inferred← citeshttps://doi.org/10.1016/j.cpc.2024.109358openalex-snapshot
A Python tool for parameter estimation of “black box” macro- and micro-kinetic models with Bayesian optimization – petBOA
inferred← citeshttps://doi.org/10.1016/j.fuel.2013.09.016openalex-snapshot
Kinetics of non-catalytic and ZnL2-catalyzed esterification of lauric acid with ethanol
inferred← citeshttps://doi.org/10.1016/j.fuel.2016.09.009openalex-snapshot
The surface and gas-phase reactions in microscale catalytic partial oxidation of n -butane/air mixture
inferred← citeshttps://doi.org/10.1016/j.fuel.2020.118546openalex-snapshot
Multiscale modeling and predictive control of cellulose accessibility in alkaline pretreatment for enhanced glucose yield
inferred← citeshttps://doi.org/10.1016/j.fuel.2025.135189openalex-snapshot
Theoretical study of the combustion kinetics and mechanism of methane on Al(111) surface
inferred← citeshttps://doi.org/10.1016/j.fuproc.2017.08.031openalex-snapshot
Methane steam reforming at low steam to carbon ratios over alumina and yttria-stabilized-zirconia supported nickel-spinel catalyst: Experimental study and optimization of microkinetic model
inferred← citeshttps://doi.org/10.1016/j.ijheatmasstransfer.2019.118743openalex-snapshot
Numerical investigation of tubular exhaust reformer with thermochemical recuperation for LNG engine
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2012.12.079openalex-snapshot
Catalytic valorization of glycerol to hydrogen and syngas
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2019.06.212openalex-snapshot
Evaluation of catalyst activity for release of hydrogen from liquid organic hydrogen carriers
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2025.05.133openalex-snapshot
Recent research progress of catalysts for thermocatalytic ammonia decomposition
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2026.155014openalex-snapshot
Multiscale modeling for the design of clean fuel catalysts in oil and gas, integrating density functional theory (DFT) and molecular dynamics (MD) simulations
inferred← citeshttps://doi.org/10.1016/j.isci.2023.107029openalex-snapshot
Iterative multiscale and multi-physics computations for operando catalyst nanostructure elucidation and kinetic modeling
inferred← citeshttps://doi.org/10.1016/j.jcat.2012.10.009openalex-snapshot
Error estimates in semi-empirical estimation methods of surface reactions
inferred← citeshttps://doi.org/10.1016/j.jcat.2013.10.006openalex-snapshot
Density functional theory study of propane steam reforming on Rh–Ni bimetallic surface: Sulfur tolerance and scaling/Brønsted–Evans–Polanyi relations
inferred← citeshttps://doi.org/10.1016/j.jcat.2014.12.024openalex-snapshot
DFT-driven multi-site microkinetic modeling of ethanol conversion to ethylene and diethyl ether on γ-Al2O3(1 1 1)
inferred← citeshttps://doi.org/10.1016/j.jcat.2015.10.009openalex-snapshot
Tandem Lewis acid/Brønsted acid-catalyzed conversion of carbohydrates to 5-hydroxymethylfurfural using zeolite beta
inferred← citeshttps://doi.org/10.1016/j.jcat.2016.03.013openalex-snapshot
Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity maps
inferred← citeshttps://doi.org/10.1016/j.jcat.2017.01.016openalex-snapshot
Water activation and carbon monoxide coverage effects on maximum rates for low temperature water-gas shift catalysis
inferred← citeshttps://doi.org/10.1016/j.jcat.2019.09.012openalex-snapshot
Examination of the key issues in microkinetics: CO oxidation on Rh(1 1 1)
inferred← citeshttps://doi.org/10.1016/j.jcat.2021.08.043openalex-snapshot
Microkinetic modeling in electrocatalysis: Applications, limitations, and recommendations for reliable mechanistic insights
inferred← citeshttps://doi.org/10.1016/j.jcat.2025.115967openalex-snapshot
Characterization and theoretical calculations as powerful compensators for kinetics in the study of heterogeneous catalytic mechanisms on esterifying carboxylic acid
inferred← citeshttps://doi.org/10.1016/j.jcat.2026.116958openalex-snapshot
Robust extraction of thermodynamically consistent neural-network-based kinetic models from reactor data: Methanation, methanol synthesis, and dimethyl ether synthesis
inferred← citeshttps://doi.org/10.1016/j.jcat.2026.117068openalex-snapshot
Microkinetic insights into hydrogen-assisted NO reduction on extended metal surfaces
inferred← citeshttps://doi.org/10.1016/j.jcou.2020.101405openalex-snapshot
Direct aromatization of CO2 via combined CO2 hydrogenation and zeolite-based acid catalysis
inferred← citeshttps://doi.org/10.1016/j.jelechem.2017.03.023openalex-snapshot
Use of chemical descriptors approach and DFT to analyze the C C bond cleavage on Pt 3 Re 1 alloy in the ethanol oxidation reaction for fuel cells
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2022.129170openalex-snapshot
3D-printed heterogeneous Cu2O monoliths: Reusable supports for antibiotic treatment of wastewater
inferred← citeshttps://doi.org/10.1016/j.jiec.2015.04.001openalex-snapshot
Numerical evaluation on the intraparticle transfer in butylene oxidative dehydrogenation fixed-bed reactor over ferrite catalysts
inferred← citeshttps://doi.org/10.1016/j.jiec.2021.07.018openalex-snapshot
Current developments in esterification reaction: A review on process and parameters
inferred← citeshttps://doi.org/10.1016/j.jprocont.2017.07.002openalex-snapshot
Robust dynamic optimization in heterogeneous multiscale catalytic flow reactors using polynomial chaos expansion
inferred← citeshttps://doi.org/10.1016/j.microc.2025.113392openalex-snapshot
Revolutionary carbon quantum dots and their applications: A theoretical computations perspective
inferred← citeshttps://doi.org/10.1016/j.molliq.2019.01.072openalex-snapshot
Quantum mechanical and reaction dynamics investigation of butyl acetate synthesis in the presence of pyridinium hydrogen sulfate
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127188openalex-snapshot
Direct versus hydrogen-assisted dissociation of CO on iron surfaces: Kinetic Monte Carlo and microkinetic modeling
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2020.101158openalex-snapshot
Adsorption and dissociation of CO on metal clusters
inferred← citeshttps://doi.org/10.1016/j.nxener.2026.100534openalex-snapshot
Computational modelling in fuel cell research: From density functional theory to computational fluid dynamics
inferred← citeshttps://doi.org/10.1016/j.oregeorev.2012.08.003openalex-snapshot
The mechanics of hydrothermal systems: I. Ore systems as chemical reactors
inferred← citeshttps://doi.org/10.1016/j.pecs.2018.01.003openalex-snapshot
Foundational techniques for catalyst design in the upgrading of biomass-derived multifunctional molecules
inferred← citeshttps://doi.org/10.1016/j.proci.2014.07.039openalex-snapshot
Gas-surface thermochemistry and kinetics for aluminum particle combustion
inferred← citeshttps://doi.org/10.1016/j.proci.2018.06.183openalex-snapshot
Combustion research for chemical processing
inferred← citeshttps://doi.org/10.1016/j.rser.2023.113392openalex-snapshot
Evolution paths from gray to turquoise hydrogen via catalytic steam methane reforming: Current challenges and future developments
inferred← citeshttps://doi.org/10.1016/j.softx.2020.100442openalex-snapshot
Reaction Network Viewer (ReNView): An open-source framework for reaction path visualization of chemical reaction systems
inferred← citeshttps://doi.org/10.1016/j.surfrep.2023.100597openalex-snapshot
Addressing complexity in catalyst design: From volcanos and scaling to more sophisticated design strategies
inferred← citeshttps://doi.org/10.1016/j.susc.2013.07.006openalex-snapshot
Diffusion of adsorbed particles with attractive lateral interactions at low temperature
inferred← citeshttps://doi.org/10.1016/j.susc.2014.08.025openalex-snapshot
Kinetic models of CO oxidation on gold nanoparticles
inferred← citeshttps://doi.org/10.1016/s1872-2067(25)64824-8openalex-snapshot
Discovery and development of cocktail-type catalysis
inferred← citeshttps://doi.org/10.1021/acs.accounts.5c00088openalex-snapshot
Population Balance Models for Catalytic Depolymerization: From Elementary Steps to Multiphase Reactors
inferred← citeshttps://doi.org/10.1021/acs.analchem.9b02702openalex-snapshot
Measurement Challenges in Dynamic and Nonequilibrium Nanoscale Systems
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c01060openalex-snapshot
Computational Methods in Heterogeneous Catalysis
inferred← citeshttps://doi.org/10.1021/acs.iecr.0c02685openalex-snapshot
Microkinetic Modeling and Analysis of CO2 Methanation on Ruthenium
inferred← citeshttps://doi.org/10.1021/acs.iecr.0c05399openalex-snapshot
Process Systems Engineering Perspective on the Design of Materials and Molecules
inferred← citeshttps://doi.org/10.1021/acs.iecr.1c02806openalex-snapshot
Kinetic Synergy between Supported Ir Single Atoms and Nanoparticles during CO Oxidation Light-Off
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c00390openalex-snapshot
Modified Energy Span Analysis Reveals Heterogeneous Catalytic Kinetics
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c01459openalex-snapshot
Assessment of Concentration and Temperature Distribution in a Berty Reactor for an Exothermic Reaction
inferred← citeshttps://doi.org/10.1021/acs.iecr.2c01991openalex-snapshot
Modified Energy Span Analysis of Catalytic Parallel Pathways and Selectivity
inferred← citeshttps://doi.org/10.1021/acs.iecr.3c00433openalex-snapshot
Revisiting the Microkinetic Modeling of the CO Oxidation over Rh/Al2O3
inferred← citeshttps://doi.org/10.1021/acs.iecr.3c03418openalex-snapshot
Model-Based Design of Experiments for Temporal Analysis of Products (TAP): A Simulated Case Study in Oxidative Propane Dehydrogenation
inferred← citeshttps://doi.org/10.1021/acs.iecr.4c00318openalex-snapshot
Advancing Nitrobenzene Hydrogenation Process Understanding: A Multiscale Modeling Approach using Industrial Pharmaceutical Production Data
inferred← citeshttps://doi.org/10.1021/acs.iecr.4c00340openalex-snapshot
Learning-Based Model Reduction and Predictive Control of an Ammonia Synthesis Process
inferred← citeshttps://doi.org/10.1021/acs.iecr.4c03344openalex-snapshot
Cross-Scale Catalyst Modeling Applied to H2 Storage and Release via Formic Acid
inferred← citeshttps://doi.org/10.1021/acs.iecr.6b04407openalex-snapshot
Application of Wavelet-Based Methods for Accelerating Multi-Time-Scale Simulation of Bistable Heterogeneous Catalysis
inferred← citeshttps://doi.org/10.1021/acs.iecr.6b04626openalex-snapshot
Comparison of Methodologies of Activation Barrier Measurements for Reactions with Deactivation
inferred← citeshttps://doi.org/10.1021/acs.iecr.6c01417openalex-snapshot
Parameter Estimation of Microkinetic Models for Heterogeneous Catalysis
inferred← citeshttps://doi.org/10.1021/acs.iecr.7b01687openalex-snapshot
Microkinetic Analysis of the Methane Steam Reforming on a Ru-Supported Catalytic Wall Reactor
inferred← citeshttps://doi.org/10.1021/acs.iecr.8b01957openalex-snapshot
Microkinetic Modeling and Reduced Rate Expression of the Water–Gas Shift Reaction on Nickel
inferred← citeshttps://doi.org/10.1021/acs.iecr.8b04801openalex-snapshot
Multiscale Modeling Combined with Active Learning for Microstructure Optimization of Bifunctional Catalysts
inferred← citeshttps://doi.org/10.1021/acs.iecr.9b00280openalex-snapshot
A Perspective on the Impact of Process Systems Engineering on Reaction Engineering
inferred← citeshttps://doi.org/10.1021/acs.iecr.9b00898openalex-snapshot
Multiscale Modeling of (Hemi)cellulose Hydrolysis and Cascade Hydrotreatment of 5-Hydroxymethylfurfural, Furfural, and Levulinic Acid
inferred← citeshttps://doi.org/10.1021/acs.iecr.9b01628openalex-snapshot
Development and Assessment of a Criterion for the Application of Brønsted–Evans–Polanyi Relations for Dissociation Catalytic Reactions at Surfaces
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b01785openalex-snapshot
Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00699openalex-snapshot
Thermochemical Data Fusion Using Graph Representation Learning
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