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First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
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Catalysis Engineering: From the Catalytic Material to the Catalytic Reactor
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A Decade of Computational Surface Catalysis
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A Decade of Computational Surface Catalysis
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Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
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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
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Site Selective Detection of Methane Dissociation on Stepped Pt Surfaces
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Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context
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Autonomous Reaction Network Exploration in Homogeneous and Heterogeneous Catalysis
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Study of Various Properties of Pristine and Doped CaS Monolayer Structures Using First-Principles Calculations
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A Low-Cost, Well-Designed Catalytic System Derived from Household Waste “Egg Shell”: Applications in Organic Transformations
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Fuel Cell Reactors for the Clean Cogeneration of Electrical Energy and Value-Added Chemicals
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DFT modeling of metallic nanoparticles
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The non-innocent role of cerium oxide in heterogeneous catalysis: A theoretical perspective
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Understanding zeolite-catalyzed benzene methylation reactions by methanol and dimethyl ether at operating conditions from first principle microkinetic modeling and experiments
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Towards rigorous multiscale flow models of nanoparticle reactivity in chemical looping applications
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Kinetics-informed neural networks
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Design and characterization of a stagnation flow reactor for heterogeneous microkinetic studies
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Training set design for machine learning techniques applied to the approximation of computationally intensive first-principles kinetic models
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In situ kinetic studies of CVD graphene growth by reflection spectroscopy
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Beyond group additivity: Transfer learning for molecular thermochemistry prediction
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First-principles-based microkinetic rate equation theory for oxygen carrier reduction in chemical looping
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kmos: A lattice kinetic Monte Carlo framework
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Modeling of heterogeneous catalytic reactions with the simulation tool PICLas
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Chemically accurate simulation of dissociative chemisorption of D2 on Pt(1 1 1)
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The rate-determining term of electrocatalytic reactions with first-order kinetics
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Optimization and kinetic study of non-catalytic transesterification of palm oil under subcritical condition using microwave technology
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Direct aromatization of CO2 via combined CO2 hydrogenation and zeolite-based acid catalysis
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Non-dissociative adsorption of glycerol on the (111) surface of Ni and Pt-based metallic systems: Hints on reforming activity from d-band center
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Microkinetic modeling with machine learning predicted binding energies of reaction intermediates of ethanol steam reforming: The limitations
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Foundational techniques for catalyst design in the upgrading of biomass-derived multifunctional molecules
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Combustion research for chemical processing
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Catalyst Design for Sustainable Reactions: A Primer toward Knowledge-Driven Innovation
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Reduced Microkinetics Model for Computational Fluid Dynamics (CFD) Simulation of the Fixed-Bed Partial Oxidation of Ethylene
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SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces
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Markov State Models for Tracking Reaction Dynamics on Catalytic Nanoparticles
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Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H2 + Cu(111)
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Predicting Adsorption Energies Using Multifidelity Data
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A Caching Scheme To Accelerate Kinetic Monte Carlo Simulations of Catalytic Reactions
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Modeling CoCu Nanoparticles Using Neural Network-Accelerated Monte Carlo Simulations
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Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles
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Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)
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Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H 2 + Cu(111), D 2 + Ag(111), H 2 + Au(111), and D 2 + Pt(111)
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A Good Prediction of the Overall Reaction Rate May Not Mean a Correct Description of the Reaction Kinetics: A Case Study for CO Oxidation on RuO2(110) Surfaces
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Dissociative Chemisorption Dynamics of Ammonia on Ni(111)
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Simulating Highly Activated Sticking of H2 on Al(110): Quantum versus Quasi-Classical Dynamics
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Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities
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O2 Dissociation on Cu(111) Dynamics on a Novel Screened Hybrid van der Waals DFT Potential Energy Surface
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Limits of BOSS DFT: O2 + Al(111) Dynamics on a Screened Hybrid Van der Waals DFT Potential Energy Surface
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How Surface Reconstruction Affects Hydrogen Dissociation on the N-Precovered W(110): A Theoretical Perspective
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Functional Independent Scaling Relation for ORR/OER Catalysts
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Leveraging Large Language Models for Understanding Fundamental Principles of Catalysis
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Test of the Transferability of the Specific Reaction Parameter Functional for H2 + Cu(111) to D2 + Ag(111)
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Multiscale Approach to the Dissociative Adsorption of Oxygen on a Highly Dispersed Platinum Supported on γ-Al2O3
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Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H2 on Pt(111)
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b06539openalex-snapshot
Quantum Dynamics of Dissociative Chemisorption of H2 on the Stepped Cu(211) Surface
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Effect of Frustrated Rotations on the Pre-Exponential Factor for Unimolecular Reactions on Surfaces: A Case Study of Alkoxy Dehydrogenation
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Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not
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Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation
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Accurate Simulations of the Reaction of H2on a Curved Pt Crystal through Machine Learning
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Modeling Equilibration Dynamics of Hyperthermal Products of Surface Reactions Using Scalable Neural Network Potential with First-Principles Accuracy
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A Combined Reaction Path Search and Hybrid Solvation Method for the Systematic Exploration of Elementary Reactions at the Solid–Liquid Interface
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Accurate Reaction Probabilities for Translational Energies on Both Sides of the Barrier of Dissociative Chemisorption on Metal Surfaces
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Toward a Database of Chemically Accurate Barrier Heights for Reactions of Molecules with Metal Surfaces
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Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction
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Effects of Lattice Motion on Dissociative Chemisorption: Toward a Rigorous Comparison of Theory with Molecular Beam Experiments
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Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces
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Deactivation Kinetics of the Catalytic Alkylation Reaction
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Modeling Morphology and Catalytic Activity of Nanoparticle Ensembles Under Reaction Conditions
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Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts
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Unraveling the CO Oxidation Mechanism over Highly Dispersed Pt Single Atom on Anatase TiO 2 (101)
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Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling
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A Perspective on Employing Computational Approaches to Interrogate Catalyst Restructuring
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Influence of Coadsorbed Water and Alcohol Molecules on Isopropyl Alcohol Dehydration on γ-Alumina: Multiscale Modeling of Experimental Kinetic Profiles
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Synergistic Inhibition of Oxide Formation in Oxidation Catalysis: A First-Principles Kinetic Monte Carlo Study of NO + CO Oxidation at Pd(100)
inferred← citeshttps://doi.org/10.1021/acscatal.6b02575openalex-snapshot
Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO 2 (110) Studied by DFT-Based KMC Simulations
inferred← citeshttps://doi.org/10.1021/acscatal.6c02588openalex-snapshot
Theoretical Insights into Reaction-Induced Transformation and Tuning of Catalytic Behavior in Heterogenous Catalysis
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Embrace the Mess: Theory for Disordered Surfaces of Working Catalysts
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Extracting Knowledge from Data through Catalysis Informatics
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Design of Heterogeneous Catalysts for Fuels and Chemicals Processing: An Overview
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Unraveling the Complexity of Catalytic Reactions via Kinetic Monte Carlo Simulation: Current Status and Frontiers
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Reply to Comment on “‘Turning Over’ Definitions in Catalytic Cycles”
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A More Accurate Kinetic Monte Carlo Approach to a Monodimensional Surface Reaction: The Interaction of Oxygen with the RuO2(110) Surface
inferred← citeshttps://doi.org/10.1021/cs501154eopenalex-snapshot
Predictive-Quality Surface Reaction Chemistry in Real Reactor Models: Integrating First-Principles Kinetic Monte Carlo Simulations into Computational Fluid Dynamics
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Multi-lattice Kinetic Monte Carlo Simulations from First Principles: Reduction of the Pd(100) Surface Oxide by CO
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Hierarchical Refinement of Microkinetic Models: Assessment of the Role of the WGS and r-WGS Pathways in CH 4 Partial Oxidation on Rh
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Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
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Data-Centric Heterogeneous Catalysis: Identifying Rules and Materials Genes of Alkane Selective Oxidation
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Methane Oxidation over PdO(101) Revealed by First-Principles Kinetic Modeling
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Regularized machine learning on molecular graph model explains systematic error in DFT enthalpies
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First-principles-based multiscale modelling of heterogeneous catalysis
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State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level
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Influence of the Ce–Zr promoter on Pd behaviour under dynamic CO/NO cycling conditions: a structural and chemical approach
inferred← citeshttps://doi.org/10.1039/c3cp50617gopenalex-snapshot
Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study
inferred← citeshttps://doi.org/10.1039/c3cp52506fopenalex-snapshot
Mechanism and microkinetics of the Fischer–Tropsch reaction
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Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions
inferred← citeshttps://doi.org/10.1039/c3cy00965copenalex-snapshot
Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage
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Multiscale modelling and numerical simulation of rechargeable lithium ion batteries: concepts, methods and challenges
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Universality in surface mixing rule of adsorption strength for small adsorbates on binary transition metal alloys
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First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
inferred← citeshttps://doi.org/10.1039/c5ce00358jopenalex-snapshot
Molecular modeling of (1010) and (0001) zinc oxide surface growth from solution: islands, ridges and growth-controlling additives
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Escaping the trap of complication and complexity in multiscale microkinetic modelling of heterogeneous catalytic processes
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Ab initio coverage-dependent microkinetic modeling of benzene hydrogenation on Pd(111)
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Towards operando computational modeling in heterogeneous catalysis
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The role of oxygenated species in the catalytic self-coupling of MeOH on O pre-covered Au(111)
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In silico high throughput screening of bimetallic and single atom alloys using machine learning and ab initio microkinetic modelling
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Designing new SRP density functionals including non-local vdW-DF2 correlation for H 2 + Cu(111) and their transferability to H 2 + Ag(111), Au(111) and Pt(111)
inferred← citeshttps://doi.org/10.1039/d0gc04231eopenalex-snapshot
Benzoic acid resin (BAR): a heterogeneous redox organocatalyst for continuous flow synthesis of benzoquinones from β-O-4 lignin models
inferred← citeshttps://doi.org/10.1039/d1cp00044fopenalex-snapshot
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
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First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces
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Dissociative chemisorption of O 2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach
inferred← citeshttps://doi.org/10.1039/d4sc06004kopenalex-snapshot
Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces
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Explainable artificial intelligence for materials discovery: application to catalysts for the HER and ORR
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Coupling of kinetic Monte Carlo simulations of surface reactions to transport in a fluid for heterogeneous catalytic reactor modeling
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Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions
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Fingerprints of energy dissipation for exothermic surface chemical reactions: O2 on Pd(100)
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Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO2(111)
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Perspective: On the active site model in computational catalyst screening
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Assessment of mean-field microkinetic models for CO methanation on stepped metal surfaces using accelerated kinetic Monte Carlo
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Addressing global uncertainty and sensitivity in first-principles based microkinetic models by an adaptive sparse grid approach
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Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values
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Kinetic Monte Carlo simulations for heterogeneous catalysis: Fundamentals, current status, and challenges
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MOSP: A user-interface package for simulating metal nanoparticle’s structure and reactivity under operando conditions
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The weakly bound CO molecule adsorbed on the low-index CeO2 surfaces: A case for a CCSD(T) benchmark study using an embedded-cluster model
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Quantum dynamics of H2 dissociation on Pd1/Ag(111) and Cu1/Ag(111): Reactivity enhancement with conserved dynamics
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Kinetic modelling of heterogeneous catalytic systems
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Modelling electrocatalytic reactions with a concerted treatment of multistep electron transfer kinetics and local reaction conditions
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Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces
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Density-functional theory with screened van der Waals interactions applied to atomic and molecular adsorbates on close-packed and non-close-packed surfaces
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Quantum Mechanical Approach for Determining the Activation Energy of Surface Diffusion
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Experimental and Theoretical Methods in Kinetic Studies of Heterogeneously Catalyzed Reactions
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Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
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The Exploration of Chemical Reaction Networks
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Statistical Treatment of Activity and Durability of Electrocatalysts with Distributed Binding Energies
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Eggshell as a Green Catalyst in Water for the Easy and Very Effective Synthesis of Thioamide Derivatives
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Theoretical advances of simulating the dynamic structures of metal nanocatalysts under reaction conditions
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Advances in fixed-bed reactor modeling using particle-resolved computational fluid dynamics (CFD)
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Investigation of the Mechanism of Interaction Between Carbon Nanomaterial Particles and Nickel Ions
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Catalysis, Meet the Machine: From Models to Meaning
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Effect of Catalytic Surface on Oxidation of Methane in a High-Pressure Shock Tube
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Quantum mechanical modeling of the interaction of ultradispersed diamond particles with nickel ions
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A Practical Guide to Surface Kinetic Monte Carlo Simulations
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Trends and Outlook of Computational Chemistry and Microkinetic Modeling for Catalytic Synthesis of Methanol and DME
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On the Conceptualization of the Active Site in Selective Oxidation over a Multimetal Oxide Catalyst: From Atomistic to Black-Box Approximation
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Organic Carbonate Production Utilizing Crude Glycerol Derived as By-Product of Biodiesel Production: A Review
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Protolysis Reaction on Pyrophyllite Surface Molecular Models: A DFT Study
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Kinetic Monte Carlo Convergence Demands for Thermochemical Recycling Kinetics of Vinyl Polymers with Dominant Depropagation
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Artificial Intelligence Nanocomposite Synergy for Next-Generation Fuel Desulfurization
inferred← citeshttps://doi.org/10.70675/207b9bdfz8a6dz482bza96fz5d111741800dopenalex-snapshot
Impact of the topology of the zeolite structure on the mechanism and selectivity of ethylcyclohexane bifunctional isomerization : experiments, ab initio calculations and multi-scale kinetic modelling
inferred← citeshttps://doi.org/10.70675/ca4dfa96z57bez4e15z8e7azd3fb2db07c0eopenalex-snapshot
Definition at the atomic-scale of the external surface of ZSM-5 zeolite and its interactions with binder using molecular modeling
inferred← citeshttps://doi.org/10.7936/k7bp00vfopenalex-snapshot
Rational Catalyst Design for Direct Conversion of CH4 and CO2
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