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Researcher
Mark Saeys
Profile
Projects
Publications
Activities
139
Results
2022
Carbon monoxide production using a steel mill gas in a combined chemical looping process
Varun Singh
Lukas Buelens
Hilde Poelman
Mark Saeys
Guy Marin
Vladimir Galvita
A1
Journal Article
in
JOURNAL OF ENERGY CHEMISTRY
2022
Combined chemical looping for CO2 emissions reduction in energy- intensive industries
Varun Singh
Mark Saeys
Vladimir Galvita
Dissertation
2022
Decarbonisation of steel mill gases in an energy-neutral chemical looping process
Varun Singh
Lukas Buelens
Hilde Poelman
Mark Saeys
Guy Marin
Vladimir Galvita
A1
Journal Article
in
ENERGY CONVERSION AND MANAGEMENT
2022
Development of an active and mechanically stable catalyst for the oxidative coupling of methane in a gas–solid vortex reactor
Saashwath Swaminathan Tharakaraman
Manuel Nunez Manzano
Shekhar Kulkarni
Parviz Yazdani
Yoran De Vos
Tom Verspeelt
Geraldine Heynderickx
Kevin Van Geem
Guy Marin
Mark Saeys
A1
Journal Article
in
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
2022
Dynamic pressure-swing chemical looping process for the recovery of CO from blast furnace gas
Marian Flores Granobles
Mark Saeys
A1
Journal Article
in
ENERGY CONVERSION AND MANAGEMENT
2022
Intensifying blue hydrogen production by in situ CO2 utilisation
Varun Singh
Lukas Buelens
Hilde Poelman
Mark Saeys
Guy Marin
Vladimir Galvita
A1
Journal Article
in
JOURNAL OF CO2 UTILIZATION
2022
Modelling solid micellar catalysts : a platform for the development of active catalysts
Sara Oliveira Santos
Catarina Martins De Brito Mendes
César Alejandro Urbina Blanco
Mark Saeys
C3
Conference
2022
Preferential oxidation of H2 in CO-rich streams over a Ni/γ-AI2o3 catalyst : an experimental and first-principles microkinetic study
Mostafa Aly
Thobani Gambu
Yaoyuan Zhang
Vladimir Galvita
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2022
Reshaping the role of CO2 in propane dehydrogenation : from waste gas to platform chemical
Thobani Gambu
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2022
Ru(III) single site solid micellar catalyst for selective aqueous phase hydrogenation of carbonyl groups in biomass-derived compounds
Sara Oliveira Santos
César Alejandro Urbina Blanco
Mark Saeys
A1
Journal Article
in
APPLIED CATALYSIS B-ENVIRONMENTAL
2022
Thermochemical recycling of end-of-life and virgin HDPE : a pilot-scale study
Mehrdad Seifali Abbasabadi
Azd Zayoud
Marvin Kusenberg
Martijn Roosen
Florence Vermeire
Parviz Yazdani
Andreas Eschenbacher
Francisco Jose Arraez Hernandez
Maja Kuzmanović
Hang Dao Thi
Steven De Meester
Mark Saeys
Kevin Van Geem
A1
Journal Article
in
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
2022
2021
1-D reactor modelling for hydrogen production from low-grade gas streams via chemical looping
Varun Singh
Mark Saeys
Vladimir Galvita
C1
Conference
2021
Bismuth mobile promoter and cobalt-bismuth nanoparticles in carbon nanotube supported Fischer-Tropsch catalysts with enhanced stability
Alan Josue Barrios Medina
Thobani Gambu
Mark Saeys
A1
Journal Article
in
JOURNAL OF CATALYSIS
2021
Modelling of solid micellar catalysts
Sara Oliveira Santos
Catarina Martins De Brito Mendes
Maria Vieira
César Alejandro Urbina Blanco
Mark Saeys
C1
Conference
2021
Reducing CO₂ emissions in the steel industry with renewable energy by producing methanol or ammonia
Marian Flores Granobles
Mark Saeys
C1
Conference
2021
Solid micellar Ru single-atom catalysts for the water-free hydrogenation of CO2 to formic acid
Sara Oliveira Santos
César Alejandro Urbina Blanco
Mark Saeys
A1
Journal Article
in
APPLIED CATALYSIS B-ENVIRONMENTAL
2021
2020
Effect of boron promotion on coke formation during propane dehydrogenation over Pt/γ-Al2O3 catalysts
Mostafa Aly
Esteban Fornero
Andrés Ricardo León Garzón
Vladimir Galvita
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2020
Effect of boron promotion on coke formation during propane dehydrogenation over Pt/γ-Al2O3 catalysts
Mostafa Aly
Jenoff De Vrieze
Vladimir Galvita
Mark Saeys
C3
Conference
2020
Minimizing CO2 emissions with renewable energy : a comparative study of emerging technologies in the steel industry
Marian Flores Granobles
Mark Saeys
A1
Journal Article
in
ENERGY & ENVIRONMENTAL SCIENCE
2020
Support effects on catalytic performance over Ga2O3-based catalysts for oxidative propane dehydrogenation with CO2
Yaoyuan Zhang
Mark Saeys
C3
Conference
2020
2019
Autocatalytic role of molecular hydrogen in copper-catalyzed transfer hydrogenation of ketones
Jenoff De Vrieze
César Alejandro Urbina Blanco
Joris Thybaut
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2019
Catalyst design for oxidative coupling of methane in a gas-solid vortex reactor
Saashwath Swaminathan Tharakaraman
Guy Marin
Mark Saeys
C3
Conference
2019
Coverage-dependent first principles microkinetics : the role of water, sacrificial alcohols and tautomerization in the copper-catalyzed hydrogenation of carbonyl groups
Jenoff De Vrieze
Joris Thybaut
Mark Saeys
Dissertation
2019
Development of a catalyst for oxidative coupling of methane in a gas-solid vortex reactor
Saashwath Swaminathan Tharakaraman
Guy Marin
Mark Saeys
C3
Conference
2019
Effect of boron promotion on coke formation during propane dehydrogenation over Pt/γ-Al2O3 catalysts
Mostafa Aly
Esteban Fornero
Jenoff De Vrieze
Vladimir Galvita
Mark Saeys
U
Conference
2019
Operando computational catalysis : shape, structure, and coverage under reaction conditions
Jenoff De Vrieze
Kasun Kalhara Gunasooriya Govini Thanthrige
Joris Thybaut
Mark Saeys
A1
Journal Article
in
CURRENT OPINION IN CHEMICAL ENGINEERING
2019
Oxidative coupling of methane in a gas-solid vortex reactor
Kevin Van Geem
Laurien Vandewalle
Shekhar Kulkarni
Manuel Nunez Manzano
Geraldine Heynderickx
Saashwath Swaminathan Tharakaraman
Guy Marin
Mark Saeys
C3
Conference
2019
Promoting effect of strontium on lanthanum oxide catalysts for the oxidative coupling of methane
Saashwath Swaminathan Tharakaraman
Guy Marin
Mark Saeys
C3
Conference
2019
Role of keto-enol tautomerization in the copper-catalyzed hydrogenation of ketones
Jenoff De Vrieze
Joris Thybaut
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2019
Shape of cobalt and platinum nanoparticles under a CO atmosphere : a combined In situ TEM and computational catalysis study
Jenoff De Vrieze
Mostafa Aly
Joris Thybaut
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2019
The intermolecular dynamic behaviour of multidentate ferrocenyl phosphines and their corresponding d10 metal complexes in solution
César Alejandro Urbina Blanco
Mark Saeys
C3
Conference
2019
Theoretical study of the mechanism and microkinetics of cobalt-catalyzed Fischer-Tropsch synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
Guy Marin
Dissertation
2019
2018
CO Adsorption on Pt(111) : from isolated molecules to ordered high–coverage structures
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2018
CO adsorption site preference on platinum : charge Is the essence
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2018
Reaction mechanism and microkinetics of the cobalt catalyzed Fischer–Tropsch synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2018
The intramolecular dynamics of a rigid yet twisty 'Ferrocenyl' TetraPhosphine : served with some 31P-NMR delicacy
Benjámin Kovács
José Martins
César Alejandro Urbina Blanco
Mark Saeys
C3
Conference
2018
2017
CO activation on realistic cobalt surfaces : kinetic role of hydrogen
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2017
CO adsorption on platinum and cobalt : site preference and coverage effects
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2017
Catalyzing a CO2-neutral society
Mark Saeys
César Alejandro Urbina Blanco
C3
Conference
2017
Computational fluid dynamics based design of a novel reactor technology for the oxidative coupling of methane
Laurien Vandewalle
Mark Saeys
Patrice Perreault
Chitrakshi Goel
Kevin Van Geem
Guy Marin
C3
Conference
2017
Development and performance of iron based oxygen carriers for chemical looping
Vladimir Galvita
Hilde Poelman
Esteban Fornero
Mark Saeys
Guy Marin
Bookchapter
in
Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection
2017
Electronic properties of a single dangling bond and of dangling bond wires on a Si(001):H surface
Mark Saeys
Bookchapter
in
On-surface atomic wires and logic gates
2017
Ethylene hydrogenation over Pt/TiO2 : a charge-sensitive reaction
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
A2
Journal Article
in
ACS CATALYSIS
2017
Insight into the Structure, Kinetics and Activity of Heterogeneous Catalysts from Molecular Modeling
Mark Saeys
C3
Conference
2017
Modeling-guided design of catalytic processes
Mark Saeys
C3
Conference
2017
Reaction Mechanism and Microkinetics of the Cobalt Catalyzed Fischer–Tropsch Synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2017
Reaction Mechanisms in C1 Chemistry: Fischer-Tropsch Synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2017
Si(100):H and Ge(100):H dimer rows contrast inversion in low-temperature scanning tunneling microscope images
Mark Saeys
Bookchapter
in
On-surface atomic wires and logic gates
2017
Some 31P NMR-delicacy served by a ferrocenyl tetraphosphine
Benjámin Kovács
César Alejandro Urbina Blanco
Mark Saeys
José Martins
C3
Conference
2017
Strain engineering in MgO magnetic tunnel junctions
Mark Saeys
C1
Conference
2017
The chemical route to a carbon dioxide neutral world
Norbert De Kimpe
Guy Marin
Korneel Rabaey
Mark Saeys
Sebastian Verhelst
A1
Journal Article
in
CHEMSUSCHEM
2017
The role of surface hydroxyl in Cu catalysed hydrogenation of carbonyl compounds
Jenoff De Vrieze
Joris Thybaut
Mark Saeys
C3
Conference
2017
Tuning the activity of supported nanoparticles through charge transfer
Mark Saeys
Bookchapter
in
Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection
2017
2016
Catalyst structure and C-O activation during FTS : new ideas from computational catalysis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2016
Catalyst structure and C-O activation during Fischer-Tropsch Synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2016
De chemische weg naar een CO2-neutrale wereld
Guy Marin
Mark Saeys
Book
2016
Diels–Alder attachment of a planar organic molecule to a dangling bond dimer on a hydrogenated semiconductor surface
Mark Saeys
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2016
Effect of boron promotion on the performance of Pt/Al2O3 catalysts during propane dehydrogenation
Esteban Fornero
Shiwen Li
Vladimir Galvita
Mark Saeys
C3
Conference
2016
Electronic characterization of a single dangling bond on n-and p-type Si(001)-(2×1): H
Mark Saeys
A1
Journal Article
in
SURFACE SCIENCE
2016
Energy penalty estimates for CO2 capture: comparison between fuel types and capture-combustion modes
Mark Saeys
A1
Journal Article
in
ENERGY
2016
Flexible MgO barrier magnetic tunnel junctions
Mark Saeys
A1
Journal Article
in
ADVANCED MATERIALS
2016
Interaction of a conjugated polyaromatic molecule with a single dangling bond quantum dot on a hydrogenated semiconductor
Mark Saeys
A1
Journal Article
in
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2016
Key role of surface hydroxyl groups in C−O activation during fischer−tropsch synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2016
Metallic and magnetic 2D materials containing planar tetracoordinated C and N
Mark Saeys
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2016
Role of Surface Hydroxyl Groups as hydrogenating species during Fischer-Tropsch Synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2016
Shape and size of cobalt nano-islands formed spontaneously on cobalt terraces during Fischer-Tropsch synthesis
Mark Saeys
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
2016
Single-molecule rotational switch on a dangling bond dimer bearing
Mark Saeys
A1
Journal Article
in
ACS NANO
2016
Spontaneous formation of cobalt nano-islands and kinetic role of hydroxyl species during Fischer-Tropsch synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2016
Spontaneous formation of cobalt nano-islands and kinetic role of hydroxyl species during Fischer-Tropsch synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2016
2015
CO adsorption on cobalt: prediction of stable surface phases
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
A1
Journal Article
in
SURFACE SCIENCE
2015
Computational Catalysis Under Reaction Conditions : Spontaneous Formation of Cobalt Nano-Islands and Kinetic Role of Hydroxyl Groups during Fischer Tropsch Synthesis
Mark Saeys
Kasun Kalhara Gunasooriya Govini Thanthrige
C3
Conference
2015
Controlling the activity of Pt/TiO2 by defect engineering of the TiO2 support
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2015
Modeling-guided design of catalytic processes
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2015
Origin of extraordinary stability of square planar carbon in surface carbides of Cobalt and Nickel
Mark Saeys
A1
Journal Article
in
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2015
Origin of the formation of Nanoislands on cobalt catalysts during Fischer−Tropsch synthesis
Mark Saeys
A1
Journal Article
in
ACS CATALYSIS
2015
Origin of the spontaneous formation of cobalt nanoislands under fischer-tropsch conditions
Mark Saeys
C3
Conference
2015
Reaction path analysis for CO hydrogenation during fischer tropsch synthesis
Kasun Kalhara Gunasooriya Govini Thanthrige
Mark Saeys
C3
Conference
2015
Si(100)-2 × 1-H dimer rows contrast inversion in low-temperature scanning tunneling microscope images
Mark Saeys
A1
Journal Article
in
SURFACE SCIENCE
2015
2014
Carbon nanotube formation during propane decomposition on boron-modified Co/Al2O3 catalysts : a kinetic study
Mark Saeys
A1
Journal Article
in
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
2014
Catalytic Materials And Catalysis For Low Carbon Technology Preface
Mark Saeys
Editorial material
2014
Creating wires and devices using dangling bond states on semiconductor surfaces: a theoretical perspective
Mark Saeys
C3
Conference
2014
Highly efficient{,} NiAu-catalyzed hydrogenolysis of lignin into phenolic chemicals
Mark Saeys
A1
Journal Article
in
GREEN CHEMISTRY
2014
Strain-enhanced tunneling magnetoresistance in MgO magnetic tunnel junctions
Mark Saeys
A1
Journal Article
in
SCIENTIFIC REPORTS
2014
2013
Contacting a conjugated molecule with a surface dangling bond dimer on a hydrogenated Ge(001) surface allows imaging of the hidden ground electronic state
Mark Saeys
A1
Journal Article
in
ACS NANO
2013
Dangling-bond wire circuits on a Si(001)-(2x1) :H surface with their contacting nanopads
Mark Saeys
A2
Journal Article
in
ARCHITECTURE AND DESIGN OF MOLECULE LOGIC GATES AND ATOM CIRCUITS
2013
Evaluating the structure of catalysts using core-level binding energies calculated from first principles
Mark Saeys
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2013
SPM imaging of trinaphthylene molecular states on a hydrogen passivated Ge(001) surface
Mark Saeys
A2
Journal Article
in
IMAGING AND MANIPULATING MOLECULAR ORBITALS
2013
2012
Biaxial strain effect of spin dependent tunneling in MgO magnetic tunnel junctions
Mark Saeys
A1
Journal Article
in
APPLIED PHYSICS LETTERS
2012
Computational and experimental study of the Volcano behavior of the oxygen reduction activity of PdM@PdPt/C (M=Pt, Ni, Co, Fe, and Cr) core–shell electrocatalysts
Mark Saeys
A1
Journal Article
in
JOURNAL OF CATALYSIS
2012
Dangling-bond logic gates on a Si(100)-(2x1) H surface
Mark Saeys
A1
Journal Article
in
JOURNAL OF PHYSICS-CONDENSED MATTER
2012
Electronic properties of STM-constructed dangling-bond dimer lines on a Ge(001)-(2x1) H surface
Mark Saeys
A1
Journal Article
in
PHYSICAL REVIEW B
2012
2011
Aryl fluoride reductive elimination from PdII complexes : a descriptor to guide Ligand Selection
Mark Saeys
A1
Journal Article
in
CHEMCATCHEM
2011
Construction of an ab initio kinetic model for industrial ethane pyrolysis
Mark Saeys
A1
Journal Article
in
AICHE JOURNAL
2011
Effect of boron promotion on the stability of cobalt Fischer-Tropsch catalysts
Mark Saeys
A1
Journal Article
in
JOURNAL OF CATALYSIS
2011
Etherification of functionalized phenols with chloroheteroarenes at low palladium loading : theoretical assessment of the role of triphosphane ligands in C?O reductive elimination
Mark Saeys
A1
Journal Article
in
ADVANCED SYNTHESIS & CATALYSIS
2011
Negative tunneling magnetoresistance by canted magnetization in MgO / NiO tunnel barriers
Mark Saeys
A1
Journal Article
in
PHYSICAL REVIEW LETTERS
2011
Origin of the apparent (2x1) topography of the Si(100)-c(4x2) surface observed in low-temperature STM images
Mark Saeys
A1
Journal Article
in
PHYSICAL REVIEW B
2011
2010
Carbon deposition on Co catalysts during Fischer-Tropsch synthesis : a computational and experimental study
Mark Saeys
A1
Journal Article
in
JOURNAL OF CATALYSIS
2010
Design of an oxygen reduction catalyst for direct methanol fuel cells
Mark Saeys
A1
Journal Article
in
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
2010
Improving the stability of cobalt Fischer-Tropsch catalysts by Boron promotion
Mark Saeys
A1
Journal Article
in
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
2010
2009
A NOR-AND quantum running gate molecule
Mark Saeys
A1
Journal Article
in
CHEMICAL PHYSICS LETTERS
2009
A triphenylamine-based conjugated polymer with donor-π-acceptor architecture as organic sensitizer for dye-sensitized solar cells
Mark Saeys
A1
Journal Article
in
MACROMOLECULAR RAPID COMMUNICATIONS
2009
Ab initio reaction path analysis for the initial hydrogen abstraction from organic acids by hydroxyl radicals
Mark Saeys
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2009
Deactivation and promotion of Co catalysts during Fischer-Tropsch Synthesis : A computational and experimental study
Mark Saeys
C3
Conference
2009
Density functional theory study of the CO insertion mechanism for Fischer-Tropsch synthesis over Co catalysts
Mark Saeys
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2009
Effect of boron on the stability of Ni catalysts during steam methane reforming
Mark Saeys
A1
Journal Article
in
JOURNAL OF CATALYSIS
2009
Origin of the contrast inversion in the STM image of CO on Cu(111)
Mark Saeys
A1
Journal Article
in
SURFACE SCIENCE
2009
2008
A theoretical study of atomic wires and atomic junctions created on a Molybdenum disulfide surface
Mark Saeys
C3
Conference
2008
Calculation of the conductance of a finite atomic line of sulfur vacancies created on a molybdenum disulfide surface
Mark Saeys
A1
Journal Article
in
PHYSICAL REVIEW B
2008
First principles study of the reaction of formic and acetic acids with hydroxyl radicals
Mark Saeys
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2008
First principles study of the stability and the formation kinetics of subsurface and bulk carbon on a Ni catalyst
Mark Saeys
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY C
2008
Surface reconstruction of MoS2 to Mo2S3
Mark Saeys
A1
Journal Article
in
SURFACE SCIENCE
2008
2007
Coking mechanism and promoter design for Ni-based catalysts : a first principles study
Mark Saeys
P1
Conference
2007
First principles study of the coking resistance and the activity of a boron promoted Ni catalyst
Mark Saeys
A1
Journal Article
in
CHEMICAL ENGINEERING SCIENCE
2007
2006
Ab initio group contribution method for activation energies of hydrogen abstraction reactions
Mark Saeys
Marie-Françoise Reyniers
Veronique Van Speybroeck
Michel Waroquier
Guy Marin
A1
Journal Article
in
CHEMPHYSCHEM
2006
Adsorption of cyclohexadiene, cyclohexene and cyclohexane on Pt(111)
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
A1
Journal Article
in
SURFACE SCIENCE
2006
Geometrical studies of isolatable and non-isolatable rhodium carbonyl clusters using mid-infrared vibrational spectra and density functional theory
Mark Saeys
C3
Conference
2006
Improving the coking resistance of Ni-based catalysts by promotion with subsurface boron
Mark Saeys
A1
Journal Article
in
JOURNAL OF CATALYSIS
2006
Single-event microkinetics of aromatics hydrogenation on a Pt catalyst
Joris Thybaut
Mark Saeys
Guy Marin
C3
Conference
2006
The combination of deconvolution and density functional theory for the mid-infrared vibrational spectra of stable and unstable rhodium carbonyl clusters
Mark Saeys
A1
Journal Article
in
VIBRATIONAL SPECTROSCOPY
2006
2005
First-principles based kinetic model for the hydrogenation of toluene
Mark Saeys
Marie-Françoise Reyniers
Joris Thybaut
Guy Marin
A1
Journal Article
in
JOURNAL OF CATALYSIS
2005
Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals
Maarten Sabbe
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2005
2004
Ab initio group contribution method for activation energies for radical additions
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
AICHE JOURNAL
2004
First principles based kinetic model for the hydorgenation of aromatic compounds
Mark Saeys
Marie-Françoise Reyniers
Joris Thybaut
Guy Marin
C1
Conference
2004
Kinetic models for catalytic reactions from first principles: benzene hydrogenation
Mark Saeys
Joris Thybaut
Guy Marin
A1
Journal Article
in
MOLECULAR PHYSICS
2004
2003
10. New Models and Pathways for Methane and Ethane Pyrolysis from Automated, Pressure-Dependent Mechanism Generation
Mark Saeys
Guy Marin
C1
Conference
2003
Ab initio calculations for hydrocarbons : enthalpy of formation, transition state geometry, and activation energy for radical reactions
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
Veronique Van Speybroeck
Michel Waroquier
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2003
Ab initio study on elementary radical reactions in coke formation
Veronique Van Speybroeck
Dimitri Van Neck
Michel Waroquier
Mark Saeys
Guy Marin
A1
Journal Article
in
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
2003
Automated construction of pressure-dependent gas-phase kinetic models : new pathways for old problems
Mark Saeys
C3
Conference
2003
Density functional theory analysis of benzene (De)hydrogenation on Pt(111): Addition and removal of the first two H-atoms
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2003
Kinetic Models for Catalytic Reactions from First Principles: Benzene Hydrogenation
Mark Saeys
Joris Thybaut
Guy Marin
C1
Conference
2003
Steam cracking: from molecule to furnace
Kevin Van Geem
Mark Saeys
Marie-Françoise Reyniers
Geraldine Heynderickx
Guy Marin
C1
Conference
2003
Steam cracking: from molecule to furnace
Kevin Van Geem
Mark Saeys
Marie-Françoise Reyniers
Geraldine Heynderickx
Guy Marin
C1
Conference
2003
2002
An ab initio study of the interaction of SCN- with a silver electrode: The prediction of vibrational frequencies.
Mark Saeys
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2002
Density functional study of benzene adsorption on Pt(111).
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY B
2002
Density functional study of the adsorption of 1,4-cyclohexadiene on Pt(111): origin of the C-H stretch red shift.
Mark Saeys
Marie-Françoise Reyniers
Guy Marin
A1
Journal Article
in
SURFACE SCIENCE
2002
Hydrogenation kinetics of toluene on Pt/ZSM-22.
Joris Thybaut
Mark Saeys
Guy Marin
A1
Journal Article
in
CHEMICAL ENGINEERING JOURNAL
2002
2001
Ab initio study of radical reactions: cyclization pathways for the butylbenzene radical (II).
Veronique Van Speybroeck
Yvan Borremans
Dimitri Van Neck
Michel Waroquier
Sandra Wauters
Mark Saeys
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2001
2000
Ab initio study of radical addition reactions: addition of a primary ethyl-benzene radical to ethene (I).
Veronique Van Speybroeck
Dimitri Van Neck
Michel Waroquier
Sandra Wauters
Mark Saeys
Guy Marin
A1
Journal Article
in
JOURNAL OF PHYSICAL CHEMISTRY A
2000