prof. dr. ir. Maarten Sabbe
- ORCID iD
- 0000-0003-4824-2407
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UiO-66 metal-organic frameworks as aldol condensation catalyst: Impact of defects, solvent, functionality on the catalytic activity and selectivity
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- Journal Article
- open access
Enhancing Stability of γ-Al2O3-Supported NiCu Catalysts by Impregnating Basic Oxides in the Hydrodeoxygenation of Anisole
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Steam cracking of methyl ester : a modeling study on the influence of the hydrocarbon backbone
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- Journal Article
- A2
- open access
NiCu-based catalysts for the low-temperature hydrodeoxygenation of anisole : effect of the metal ratio on SiO2 and γ-Al2O3 supports
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- Conference Paper
- C3
- open access
Implementing computational solvation methods to accelerate the introduction of biobased compounds
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Transfer learning for data-efficient and interpretable molecular property prediction
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Synthesis of hybrid materials containing H-ZSM-5 and CeO2 for green butadiene production
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- Conference Paper
- C3
- open access
Acidity efffects on the NiCu catalyzed hydrodeoxygenation of 4-(2-Furyl)-3-buten-2-one
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- Journal Article
- A1
- open access
Beyond group additivity : transfer learning for molecular thermochemistry prediction
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- Conference Paper
- C3
- open access
Impact of the impregnation method of oxophilic La or Ce promoted NiCu-Al2O3 on the low-temperature hydrodeoxygenation of anisole
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Impact of the incipient wetness impregnation sequence during the preparation of La or Ce promoted NiCu-Al2O3 on low-temperature hydrodeoxygenation
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- Journal Article
- A1
- open access
First principles prediction of NRTL binary interaction parameters for furfural derivatives
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- Journal Article
- A1
- open access
Enhancing the anisole hydrodeoxygenation activity over Ni/Nb2O5−x by tuning the oxophilicity of the support
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- Journal Article
- A1
- open access
Ab initio group additive values for thermodynamic carbenium ion property prediction
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- Conference Paper
- C3
- open access
Acidity and metal ratio effects on the low temperature hydrodeoxygenation of anisole over NiCu on SiO2 and γ-Al2O3
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Synthesis and characterization of hybrid materials containing H-ZSM-5 and CeO2 for the one-step dehydration of 1,3-butanediol to butadiene
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- Conference Paper
- C3
- open access
Intrinsic effect of H-ZSM-5 aluminium content on methanol-to-olefins
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- Conference Paper
- C3
- open access
Rational design of zeolite catalysts based on a generic microkinetic model for alcohol dehydration
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- Conference Paper
- C3
- open access
Kinetic modeling of the dehydration of a complex bioalcohol feed : towards more rational catalyst design
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Impact of of oxophilic promotors on anisole hydrodeoxygenation over NiCu catalyst
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Impact of acid site concentration and temperature on the operating regime, activity and selectivity in methanol-to-olefins conversion over H-ZSM-5
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Demystifying the thermodynamics of furfural derivatives aiming at improved separation process design
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Effect of aluminium proximity on turnover rates and selectivity for alcohol dehydration over H-ZSM-5
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Mechanistic investigation of n-butanol/ethanol dehydration in HZSM-5
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- Journal Article
- A1
- open access
The intricacies of the 'steady-state' regime in methanol-to-hydrocarbon experimentation over H-ZSM-5
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- Journal Article
- A1
- open access
Looking inside a Ni-Fe/MgAl2O4 catalyst for methane dry reforming via Mössbauer spectroscopy and in situ QXAS
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- Journal Article
- A1
- open access
Identification of active catalysts for the acceptorless dehydrogenation of alcohols to carbonyls
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- Conference Paper
- C1
- open access
Towards a generic microkinetic model for the transformation of bio-alcohols towards olefins
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- Conference Paper
- C1
- open access
The advantages and limitations of LCF and MCR-ALS applied to QXAS data of Ni-Fe catalysts
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- Conference Paper
- C1
- open access
Effect of zeolite acidity on the stable operating regime in methanol-to-olefins over H-ZSM-5
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- Journal Article
- A1
- open access
Connecting gas-phase computational chemistry to condensed phase kinetic modeling : the state-of-the-art
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Dehydration of butanol towards butenes over MFI, FAU and MOR : influence of zeolite topology
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A comprehensive model for the role of water and silanols in the amine catalyzed aldol reaction
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Sustainable short-chain olefin production through simultaneous dehydration of mixtures of 1-butanol and ethanol over HZSM-5 and γ-Al2O3
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- Journal Article
- A1
- open access
Renewable butene production through dehydration reactions over nano-HZSM-5/γ-Al2O3 hybrid catalysts
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What makes Fe-modified MgAl2O4 an active catalyst support? : Insight from X-ray Raman scattering
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Simultaneous bio-olefin production through dehydration of bio-ethanol and -butanol over HZSM-5 and γ-Al2O3
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Effect of Rh in Ni-based catalysts on sulfur impurities during methane reforming
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- Journal Article
- A1
- open access
Study of n-butanol conversion to butenes : effect of Si/Al ratio on activity, selectivity and kinetics
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Analysing big data : QXAS on Ni-Fe catalysts
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Rational design of selective metal catalysts for alcohol amination with ammonia
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Methanol-to-olefins on H-ZSM-5 : molecular quantification of the hydrocarbon pool
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Renewable short-chain olefin production through dehydration reactions over nano-HZSM-5/γ-Al2O3 hybrid catalysts
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- Conference Paper
- C3
- open access
A quantitative understanding of the water effect on the amine catalyzed aldol reaction
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Sustainable bio-olefin production through dehydration of bio-alcohols over nano-HZSM-5/γ-Al2O3 hybrid catalysts
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- Journal Article
- A1
- open access
Rational design of nucleophilic amine sites via computational probing of steric and electronic effects
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Methanol-to-olefins: a detailed description for the aromatic hydrocarbon pool
(2018) -
Modeling of thermodynamics of substituted toluene derivatives and benzylic radicals via group additivity
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Ab-Initio Derived Group Additivity Model for Intra-Molecular Hydrogen Abstraction Reactions
(2018) -
First principle study of chain termination reactions during Fischer-Tropsch Synthesis on χ-Fe5C2(010)
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The aromatic hydrocarbon pool versus the alkene homologation cycle in methanol-to-olefins conversion on H-ZSM-5
(2018) -
Rational design of supported amine organocatalysts via computational probing of steric and electronic effects
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Ab initio derived group additivity model for intramolecular hydrogen abstraction reactions
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Ab initio coverage-dependent microkinetic modeling of benzene hydrogenation on Pd(111)
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First Principle study on the adsorption of hydrocarbon chains involved in fischer-tropsch synthesis over iron carbides
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- Conference Paper
- C3
- open access
Alcohols selective aminations : A DFT based micro-kinetics modelling strategy for screening the promising heterogeneous catalysts
(2017) -
- Conference Paper
- C3
- open access
First principles based microkinetic modeling of methyl butanoate pyrolysis
(2017) -
- Conference Paper
- C3
- open access
Positive effect of Ga-promoting on the catalytic dehydrogenation of propane over a Pt catalyst
(2017) -
Thiol-Michael addition in polar aprotic solvents : nucleophilic initiation or base catalysis?
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The positive role of hydrogen on the dehydrogenation of Propane on Pt(111)
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Controlling the stability of a Fe-Ni reforming catalyst : structural organization of the active components
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- Journal Article
- A1
- open access
Group additive modeling of substituent effects in monocyclic aromatic hydrocarbon radicals
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- Conference Paper
- C3
- open access
First Principles Based Microkinetic Modelling of Methyl Butanoate Pyrolysis
(2016) -
- Conference Paper
- C3
- open access
Catalytic dehydrogenation of propane on Pt catalysts: the positive effect of hydrogen co-feeding
(2016) -
- Conference Paper
- C3
- open access
Computational and kinetic study of the thiol and aza Michael addition
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- Conference Paper
- C3
- open access
Quantitative first principles based kinetic modeling for the synthesis of well-defined macromolecular architectures
(2016) -
- Conference Paper
- C3
- open access
Positive effect of hydrogen co-feeding on the catalytic dehydrogenation of propane over Pt
(2016) -
Computational Investigation of the Aminolysis of RAFT Macromolecules
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Positive effect of hydrogen co-feeding on the catalytic dehydrogenation of propane over Pt
(2016) -
Early stages in the formation and burning of graphene on a Pt/Mg(Al)Ox dehydrogenation catalyst: a temperature- and time-resolved study
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Group additive kinetic modeling for carbon-centered radical addition to oxygenates and β-Scission of oxygenates
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Computational study of the catalytic dehydrogenation of propane on Pt and Pt3Ga catalysts
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Design of Pt-based catalysts for the catalytic dehydrogenation of propane
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DFT-based modeling of benzene hydrogenation on Pt at industrially representative coverage
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Kinetic study of the Aminolysis of Thiolactones
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Computational study of the catalytic dehydrogenation of propane on Pt and Pt3Ga catalysts
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DFT-based modeling of benzene hydrogenation on Pt at industrially relevant coverage
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Computational study and kinetic analysis of the aminolysis of thiolactones
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Group additive kinetics for hydrogen transfer between oxygenates
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Accessibility of Pt sites on fresh, coked, and regenerated Pt-Ga catalysts for alkane dehydrogenation: DRIFTS characterization of adsorbed CO
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Structural, spectroscopic, and kinetic characterization of Pt-based bimetallic catalysts for alkane dehydrogenation
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Pt-based bimetallic catalysts for alkane dehydrogenation: structural, spectroscopic, and kinetic characterization
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Coverage dependent kinetics of benzene hydrogenation on Pt and Pd catalysts
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Thermodynamic study of benzene and hydrogen coadsorption on Pd(111)
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Periodic DFT study of benzene adsorption on Pd(100) and Pd(110) at medium and saturation coverage
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Kinetic modeling of a-hydrogen abstractions from unsaturated and saturated oxygenate compounds by hydrogen atoms
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Kinetic modeling of α-hydrogen abstractions from unsaturated and saturated oxygenate compounds by carbon-centered radicals
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Multi-scale modeling of benzene hydrogenation on Pd(111)
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Reaction path and coverage effects analysis of benzene hydrogenation on Pd(111)
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Micro-kinetic modeling of benzene hydrogenation on Pd(111) as a function of hydrogen coverage
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Group additivity for the thermochemistry and H-abstraction kinetics of oxygenates
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Rate coefficient calculation rules for cyclic hydrocarbons: additions to double bonds (Plenary Lecture)
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- Conference Paper
- C3
- open access
Ab initio based micro-kinetic modeling of benzene hydrogenation on Pd(111) as a function of hydrogen coverage
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Group additive values for the gas phase standard enthalpy of formation, entropy and heat capacity of oxygenates
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Benzene adsorption on binary Pt3M alloys and surface alloys: a DFT study
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- Journal Article
- A1
- open access
First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
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- Journal Article
- A1
- open access
Kinetics of alpha hydrogen abstractions in thiols, sulfides and thiocarbonyl compounds
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A comprehensive study of methyl decanoate pyrolysis
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Modeling the pyrolysis of methyldecenoate and methyldecanoate
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- Conference Paper
- C3
- open access
Steam cracking of renewable feedstock: ab initio based modeling of thermochemistry
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Benzene hydrogenation on Pt3M bimetallic catalysts: first principles based reactivity descriptors
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Multi-scale modeling of benzene hydrogenation on Pd-based bimetallic catalysts
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Benzene hydrogenation on Pt3M bimetallic catalysts : a first principles study
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- Conference Paper
- C1
- open access
Group additive modeling of biodiesel pyrolysis: methyldecanoate case study
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Modeling the gas-phase thermochemistry of organosulfur compounds
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First principle-based simulation of ethane steam cracking
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Ab initio based kinetic modeling for the simulation of industrial chemical processes: steam cracking of ethane/propane/butane mixtures
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Modeling the influence of resonance stabilization on the kinetics of hydrogen abstractions
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- Journal Article
- A1
- open access
Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors
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Hydrogen abstraction from hydrocarbons: modeling of activation energies and pre-exponential factors
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First principles based simulations of steam cracking of ethane/propane and ethane/butane mixtures
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- Conference Paper
- C1
- open access
Resonance stabilization during the group additive modeling of the kinetics of hydrogen abstraction from hydrocarbons
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Ab initio based kinetic modeling for the simulation of industrial chemical processes
(2009) -
Ab initio modelling of steam cracking
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First principles based simulations of of steam cracking of light hydrocarbons
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First Principles Based Group Additive Values for the Gas Phase Standard Entropy and Heat Capacity of Hydrocarbons and Hydrocarbon Radicals
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- Journal Article
- A1
- open access
Carbon-centered radical addition and beta-scission reactions: Modeling of activation energies and pre-exponential factors
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Standard enthalpy of formation, entropy and heat capacity of hydrocarbons and hydrocarbon radicals: first principles group additive values
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Theoretical study of the thermodynamics and kinetics of hydrogen abstractions from hydrocarbons
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Ab initio thermochemistry and kinetics for carbon-centered radical addition and beta-scission reactions
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Ab initio rate coefficients for hydrogen abstraction reactions
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Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals