Research Explorer

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Researcher

Mark Saeys

145 Results

2022

CO2 hydrogenation to methanol over ZnZrOx

Zinat ZanganehParviz YazdaniMark Saeys

U Journal Article

Carbon monoxide production using a steel mill gas in a combined chemical looping process

Varun SinghLukas BuelensHilde PoelmanMark SaeysGuy MarinVladimir Galvita

A1 Journal Article in JOURNAL OF ENERGY CHEMISTRY

Combined chemical looping for CO2 emissions reduction in energy- intensive industries

Varun SinghMark SaeysVladimir Galvita

Decarbonisation of steel mill gases in an energy-neutral chemical looping process

Varun SinghLukas BuelensHilde PoelmanMark SaeysGuy MarinVladimir Galvita

A1 Journal Article in ENERGY CONVERSION AND MANAGEMENT

Development of an active and mechanically stable catalyst for the oxidative coupling of methane in a gas–solid vortex reactor

Saashwath Swaminathan TharakaramanManuel Nuñez ManzanoShekhar KulkarniParviz YazdaniYoran De VosTom VerspeeltGeraldine HeynderickxKevin Van GeemGuy MarinMark Saeys

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Dynamic pressure-swing chemical looping process for the recovery of CO from blast furnace gas

Marian Flores GranoblesMark Saeys

A1 Journal Article in ENERGY CONVERSION AND MANAGEMENT

Enabling Chain-growth by High CO Coverage: A DFT-based Microkinetic Model

Konstantijn RommensMark Saeys

Exploring the reactivity of a Solid Micellar Catalyst for formic acid and methanol synthesis

Catarina Martins De Brito MendesSara Oliveira SantosBarbara SowaCésar Alejandro Urbina BlancoMark Saeys

Intensifying blue hydrogen production by in situ CO2 utilisation

Varun SinghLukas BuelensHilde PoelmanMark SaeysGuy MarinVladimir Galvita

A1 Journal Article in JOURNAL OF CO2 UTILIZATION

Modelling solid micellar catalysts : a platform for the development of active catalysts

Sara Oliveira SantosCatarina Martins De Brito MendesCésar Alejandro Urbina BlancoMark Saeys

Opportunities and challenges to minimize CO₂ emissions from the steel industry with renewable energy

Marian Flores GranoblesMark Saeys

Preferential oxidation of H2 in CO-rich streams over a Ni/γ-AI2o3 catalyst : an experimental and first-principles microkinetic study

Mostafa AlyThobani GambuYaoyuan ZhangVladimir GalvitaMark Saeys

A1 Journal Article in ACS CATALYSIS

Reshaping the role of CO2 in propane dehydrogenation : from waste gas to platform chemical

Thobani GambuMark Saeys

A1 Journal Article in ACS CATALYSIS

Ru(III) single site solid micellar catalyst for selective aqueous phase hydrogenation of carbonyl groups in biomass-derived compounds

Sara Oliveira SantosCésar Alejandro Urbina BlancoMark Saeys

A1 Journal Article in APPLIED CATALYSIS B-ENVIRONMENTAL

Thermochemical recycling of end-of-life and virgin HDPE : a pilot-scale study

Mehrdad Seifali AbbasabadiAzd ZayoudMarvin KusenbergMartijn RoosenFlorence VermeireParviz YazdaniAndreas EschenbacherFrancisco Jose Arraez HernandezMaja KuzmanovićHang Dao ThiSteven De MeesterMark SaeysKevin Van Geem

A1 Journal Article in JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS

Upcycling the carbon emissions from the steel industry into chemicals using three metal oxide loops

Varun SinghLukas BuelensHilde PoelmanMark SaeysGuy MarinVladimir Galvita

U Journal Article in Energy Advances

2021

1-D reactor modelling for hydrogen production from low-grade gas streams via chemical looping

Varun SinghMark SaeysVladimir Galvita

Bismuth mobile promoter and cobalt-bismuth nanoparticles in carbon nanotube supported Fischer-Tropsch catalysts with enhanced stability

Alan Josue Barrios MedinaThobani GambuMark Saeys

A1 Journal Article in JOURNAL OF CATALYSIS

Modelling of solid micellar catalysts

Sara Oliveira SantosCatarina Martins De Brito MendesMaria VieiraCésar Alejandro Urbina BlancoMark Saeys

Reducing CO₂ emissions in the steel industry with renewable energy by producing methanol or ammonia

Marian Flores GranoblesMark Saeys

Solid micellar Ru single-atom catalysts for the water-free hydrogenation of CO2 to formic acid

Sara Oliveira SantosCésar Alejandro Urbina BlancoMark Saeys

A1 Journal Article in APPLIED CATALYSIS B-ENVIRONMENTAL

2020

Effect of boron promotion on coke formation during propane dehydrogenation over Pt/γ-Al2O3 catalysts

Mostafa AlyJenoff De VriezeVladimir GalvitaMark Saeys

Effect of boron promotion on coke formation during propane dehydrogenation over Pt/γ-Al2O3 catalysts

Mostafa AlyEsteban ForneroAndrés Ricardo León GarzónVladimir GalvitaMark Saeys

A1 Journal Article in ACS CATALYSIS

Minimizing CO2 emissions with renewable energy : a comparative study of emerging technologies in the steel industry

Marian Flores GranoblesMark Saeys

A1 Journal Article in ENERGY & ENVIRONMENTAL SCIENCE

Support effects on catalytic performance over Ga2O3-based catalysts for oxidative propane dehydrogenation with CO2

Yaoyuan ZhangMark Saeys

2019

Autocatalytic role of molecular hydrogen in copper-catalyzed transfer hydrogenation of ketones

Jenoff De VriezeCésar Alejandro Urbina BlancoJoris ThybautMark Saeys

A1 Journal Article in ACS CATALYSIS

Catalyst design for oxidative coupling of methane in a gas-solid vortex reactor

Saashwath Swaminathan TharakaramanGuy MarinMark Saeys

Coverage-dependent first principles microkinetics : the role of water, sacrificial alcohols and tautomerization in the copper-catalyzed hydrogenation of carbonyl groups

Jenoff De VriezeJoris ThybautMark Saeys

Development of a catalyst for oxidative coupling of methane in a gas-solid vortex reactor

Saashwath Swaminathan TharakaramanGuy MarinMark Saeys

Effect of boron promotion on coke formation during propane dehydrogenation over Pt/γ-Al2O3 catalysts

Mostafa AlyEsteban ForneroJenoff De VriezeVladimir GalvitaMark Saeys

Operando computational catalysis : shape, structure, and coverage under reaction conditions

Jenoff De VriezeKasun Kalhara Gunasooriya Govini ThanthrigeJoris ThybautMark Saeys

A1 Journal Article in CURRENT OPINION IN CHEMICAL ENGINEERING

Oxidative coupling of methane in a gas-solid vortex reactor

Kevin Van GeemLaurien VandewalleShekhar KulkarniManuel Nuñez ManzanoGeraldine HeynderickxSaashwath Swaminathan TharakaramanGuy MarinMark Saeys

Promoting effect of strontium on lanthanum oxide catalysts for the oxidative coupling of methane

Saashwath Swaminathan TharakaramanGuy MarinMark Saeys

Role of keto-enol tautomerization in the copper-catalyzed hydrogenation of ketones

Jenoff De VriezeJoris ThybautMark Saeys

A1 Journal Article in ACS CATALYSIS

Shape of cobalt and platinum nanoparticles under a CO atmosphere : a combined In situ TEM and computational catalysis study

Jenoff De VriezeMostafa AlyJoris ThybautMark Saeys

A1 Journal Article in ACS CATALYSIS

The intermolecular dynamic behaviour of multidentate ferrocenyl phosphines and their corresponding d10 metal complexes in solution

César Alejandro Urbina BlancoMark Saeys

Theoretical study of the mechanism and microkinetics of cobalt-catalyzed Fischer-Tropsch synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark SaeysGuy Marin

2018

CO Adsorption on Pt(111) : from isolated molecules to ordered high–coverage structures

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

A1 Journal Article in ACS CATALYSIS

CO adsorption site preference on platinum : charge Is the essence

A1 Journal Article in ACS CATALYSIS

Reaction mechanism and microkinetics of the cobalt catalyzed Fischer–Tropsch synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

The intramolecular dynamics of a rigid yet twisty 'Ferrocenyl' TetraPhosphine : served with some 31P-NMR delicacy

Benjámin KovácsJosé MartinsCésar Alejandro Urbina BlancoMark Saeys

2017

CO activation on realistic cobalt surfaces : kinetic role of hydrogen

A1 Journal Article in ACS CATALYSIS

CO adsorption on platinum and cobalt : site preference and coverage effects

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

Catalyzing a CO2-neutral society

Mark SaeysCésar Alejandro Urbina Blanco

Computational fluid dynamics based design of a novel reactor technology for the oxidative coupling of methane

Laurien VandewalleMark SaeysPatrice PerreaultChitrakshi GoelKevin Van GeemGuy Marin

Development and performance of iron based oxygen carriers for chemical looping

Vladimir GalvitaHilde PoelmanEsteban ForneroMark SaeysGuy Marin

Bookchapter in Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection

Electronic properties of a single dangling bond and of dangling bond wires on a Si(001):H surface

Bookchapter in On-surface atomic wires and logic gates

Ethylene hydrogenation over Pt/TiO2 : a charge-sensitive reaction

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

A2 Journal Article in ACS CATALYSIS

Insight into the Structure, Kinetics and Activity of Heterogeneous Catalysts from Molecular Modeling

Modeling-guided design of catalytic processes

Reaction Mechanism and Microkinetics of the Cobalt Catalyzed Fischer–Tropsch Synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

Reaction Mechanisms in C1 Chemistry: Fischer-Tropsch Synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

Si(100):H and Ge(100):H dimer rows contrast inversion in low-temperature scanning tunneling microscope images

Bookchapter in On-surface atomic wires and logic gates

Some 31P NMR-delicacy served by a ferrocenyl tetraphosphine

Benjámin KovácsCésar Alejandro Urbina BlancoMark SaeysJosé Martins

Strain engineering in MgO magnetic tunnel junctions

The chemical route to a carbon dioxide neutral world

Norbert De KimpeGuy MarinKorneel RabaeyMark SaeysSebastian Verhelst

A1 Journal Article in CHEMSUSCHEM

The role of surface hydroxyl in Cu catalysed hydrogenation of carbonyl compounds

Jenoff De VriezeJoris ThybautMark Saeys

Tuning the activity of supported nanoparticles through charge transfer

Bookchapter in Nanotechnology in catalysis : applications in the chemical industry, energy development, and environment protection

2016

Catalyst structure and C-O activation during FTS : new ideas from computational catalysis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

Catalyst structure and C-O activation during Fischer-Tropsch Synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

De chemische weg naar een CO2-neutrale wereld

Guy MarinMark Saeys

Diels–Alder attachment of a planar organic molecule to a dangling bond dimer on a hydrogenated semiconductor surface

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Effect of boron promotion on the performance of Pt/Al2O3 catalysts during propane dehydrogenation

Esteban ForneroShiwen LiVladimir GalvitaMark Saeys

Electronic characterization of a single dangling bond on n-and p-type Si(001)-(2×1): H

A1 Journal Article in SURFACE SCIENCE

Energy penalty estimates for CO2 capture: comparison between fuel types and capture-combustion modes

A1 Journal Article in ENERGY

Flexible MgO barrier magnetic tunnel junctions

A1 Journal Article in ADVANCED MATERIALS

Interaction of a conjugated polyaromatic molecule with a single dangling bond quantum dot on a hydrogenated semiconductor

A1 Journal Article in PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Key role of surface hydroxyl groups in C−O activation during fischer−tropsch synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

A1 Journal Article in ACS CATALYSIS

Metallic and magnetic 2D materials containing planar tetracoordinated C and N

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Role of Surface Hydroxyl Groups as hydrogenating species during Fischer-Tropsch Synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

Shape and size of cobalt nano-islands formed spontaneously on cobalt terraces during Fischer-Tropsch synthesis

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY LETTERS

Single-molecule rotational switch on a dangling bond dimer bearing

A1 Journal Article in ACS NANO

Spontaneous formation of cobalt nano-islands and kinetic role of hydroxyl species during Fischer-Tropsch synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

Spontaneous formation of cobalt nano-islands and kinetic role of hydroxyl species during Fischer-Tropsch synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

2015

CO adsorption on cobalt: prediction of stable surface phases

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

A1 Journal Article in SURFACE SCIENCE

Computational Catalysis Under Reaction Conditions : Spontaneous Formation of Cobalt Nano-Islands and Kinetic Role of Hydroxyl Groups during Fischer Tropsch Synthesis

Mark SaeysKasun Kalhara Gunasooriya Govini Thanthrige

Controlling the activity of Pt/TiO2 by defect engineering of the TiO2 support

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

Modeling-guided design of catalytic processes

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

Origin of extraordinary stability of square planar carbon in surface carbides of Cobalt and Nickel

A1 Journal Article in ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Origin of the formation of Nanoislands on cobalt catalysts during Fischer−Tropsch synthesis

A1 Journal Article in ACS CATALYSIS

Origin of the spontaneous formation of cobalt nanoislands under fischer-tropsch conditions

Reaction path analysis for CO hydrogenation during fischer tropsch synthesis

Kasun Kalhara Gunasooriya Govini ThanthrigeMark Saeys

Si(100)-2 × 1-H dimer rows contrast inversion in low-temperature scanning tunneling microscope images

A1 Journal Article in SURFACE SCIENCE

2014

Carbon nanotube formation during propane decomposition on boron-modified Co/Al2O3 catalysts : a kinetic study

A1 Journal Article in INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Catalytic Materials And Catalysis For Low Carbon Technology Preface

Editorial material

Creating wires and devices using dangling bond states on semiconductor surfaces: a theoretical perspective

Highly efficient{,} NiAu-catalyzed hydrogenolysis of lignin into phenolic chemicals

A1 Journal Article in GREEN CHEMISTRY

Strain-enhanced tunneling magnetoresistance in MgO magnetic tunnel junctions

A1 Journal Article in SCIENTIFIC REPORTS

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

A1 Journal Article in ACS NANO

Dangling-bond wire circuits on a Si(001)-(2x1) :H surface with their contacting nanopads

A2 Journal Article in ARCHITECTURE AND DESIGN OF MOLECULE LOGIC GATES AND ATOM CIRCUITS

Evaluating the structure of catalysts using core-level binding energies calculated from first principles

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

SPM imaging of trinaphthylene molecular states on a hydrogen passivated Ge(001) surface

A2 Journal Article in IMAGING AND MANIPULATING MOLECULAR ORBITALS

2012

Biaxial strain effect of spin dependent tunneling in MgO magnetic tunnel junctions

A1 Journal Article in APPLIED PHYSICS LETTERS

Computational and experimental study of the Volcano behavior of the oxygen reduction activity of PdM@PdPt/C (M=Pt, Ni, Co, Fe, and Cr) coreâ€“shell electrocatalysts

A1 Journal Article in JOURNAL OF CATALYSIS

Dangling-bond logic gates on a Si(100)-(2x1) H surface

A1 Journal Article in JOURNAL OF PHYSICS-CONDENSED MATTER

Electronic properties of STM-constructed dangling-bond dimer lines on a Ge(001)-(2x1) H surface

A1 Journal Article in PHYSICAL REVIEW B

2011

Aryl fluoride reductive elimination from PdII complexes : a descriptor to guide Ligand Selection

A1 Journal Article in CHEMCATCHEM

Construction of an ab initio kinetic model for industrial ethane pyrolysis

A1 Journal Article in AICHE JOURNAL

Effect of boron promotion on the stability of cobalt Fischer-Tropsch catalysts

A1 Journal Article in JOURNAL OF CATALYSIS

Etherification of functionalized phenols with chloroheteroarenes at low palladium loading : theoretical assessment of the role of triphosphane ligands in C?O reductive elimination

A1 Journal Article in ADVANCED SYNTHESIS & CATALYSIS

First principle reaction path analysis of the Fischer-Tropsch synthesis mechanism : effect of CO coverage on the kinetics of the CO insertion mechanism

Negative tunneling magnetoresistance by canted magnetization in MgO / NiO tunnel barriers

A1 Journal Article in PHYSICAL REVIEW LETTERS

Origin of the apparent (2x1) topography of the Si(100)-c(4x2) surface observed in low-temperature STM images

A1 Journal Article in PHYSICAL REVIEW B

2010

Carbon deposition on Co catalysts during Fischer-Tropsch synthesis : a computational and experimental study

A1 Journal Article in JOURNAL OF CATALYSIS

Design of an oxygen reduction catalyst for direct methanol fuel cells

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Improving the stability of cobalt Fischer-Tropsch catalysts by Boron promotion

A1 Journal Article in INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

2009

A NOR-AND quantum running gate molecule

A1 Journal Article in CHEMICAL PHYSICS LETTERS

A triphenylamine-based conjugated polymer with donor-π-acceptor architecture as organic sensitizer for dye-sensitized solar cells

A1 Journal Article in MACROMOLECULAR RAPID COMMUNICATIONS

Ab initio reaction path analysis for the initial hydrogen abstraction from organic acids by hydroxyl radicals

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Deactivation and promotion of Co catalysts during Fischer-Tropsch Synthesis : A computational and experimental study

Density functional theory study of the CO insertion mechanism for Fischer-Tropsch synthesis over Co catalysts

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Effect of boron on the stability of Ni catalysts during steam methane reforming

A1 Journal Article in JOURNAL OF CATALYSIS

Origin of the contrast inversion in the STM image of CO on Cu(111)

A1 Journal Article in SURFACE SCIENCE

2008

A theoretical study of atomic wires and atomic junctions created on a Molybdenum disulfide surface

Calculation of the conductance of a finite atomic line of sulfur vacancies created on a molybdenum disulfide surface

A1 Journal Article in PHYSICAL REVIEW B

First principles study of the reaction of formic and acetic acids with hydroxyl radicals

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

First principles study of the stability and the formation kinetics of subsurface and bulk carbon on a Ni catalyst

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY C

Surface reconstruction of MoS2 to Mo2S3

A1 Journal Article in SURFACE SCIENCE

2007

Coking mechanism and promoter design for Ni-based catalysts : a first principles study

First principles study of the coking resistance and the activity of a boron promoted Ni catalyst

A1 Journal Article in CHEMICAL ENGINEERING SCIENCE

2006

Ab initio group contribution method for activation energies of hydrogen abstraction reactions

Mark SaeysMarie-Françoise ReyniersVeronique Van SpeybroeckMichel WaroquierGuy Marin

A1 Journal Article in CHEMPHYSCHEM

Adsorption of cyclohexadiene, cyclohexene and cyclohexane on Pt(111)

Mark SaeysMarie-Françoise ReyniersGuy Marin

A1 Journal Article in SURFACE SCIENCE

Geometrical studies of isolatable and non-isolatable rhodium carbonyl clusters using mid-infrared vibrational spectra and density functional theory

Improving the coking resistance of Ni-based catalysts by promotion with subsurface boron

A1 Journal Article in JOURNAL OF CATALYSIS

Single-event microkinetics of aromatics hydrogenation on a Pt catalyst

Joris ThybautMark SaeysGuy Marin

The combination of deconvolution and density functional theory for the mid-infrared vibrational spectra of stable and unstable rhodium carbonyl clusters

A1 Journal Article in VIBRATIONAL SPECTROSCOPY

2005

First-principles based kinetic model for the hydrogenation of toluene

Mark SaeysMarie-Françoise ReyniersJoris ThybautGuy Marin

A1 Journal Article in JOURNAL OF CATALYSIS

Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals

Maarten SabbeMark SaeysMarie-Françoise ReyniersGuy MarinVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

2004

Ab initio group contribution method for activation energies for radical additions

Mark SaeysMarie-Françoise ReyniersGuy MarinVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in AICHE JOURNAL

First principles based kinetic model for the hydorgenation of aromatic compounds

Mark SaeysMarie-Françoise ReyniersJoris ThybautGuy Marin

Kinetic models for catalytic reactions from first principles: benzene hydrogenation

Mark SaeysJoris ThybautGuy Marin

A1 Journal Article in MOLECULAR PHYSICS

2003

10. New Models and Pathways for Methane and Ethane Pyrolysis from Automated, Pressure-Dependent Mechanism Generation

Mark SaeysGuy Marin

Ab initio calculations for hydrocarbons : enthalpy of formation, transition state geometry, and activation energy for radical reactions

Mark SaeysMarie-Françoise ReyniersGuy MarinVeronique Van SpeybroeckMichel Waroquier

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Ab initio study on elementary radical reactions in coke formation

Veronique Van SpeybroeckDimitri Van NeckMichel WaroquierMark SaeysGuy Marin

A1 Journal Article in INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Automated construction of pressure-dependent gas-phase kinetic models : new pathways for old problems

Density functional theory analysis of benzene (De)hydrogenation on Pt(111): Addition and removal of the first two H-atoms

Mark SaeysMarie-Françoise ReyniersGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Kinetic Models for Catalytic Reactions from First Principles: Benzene Hydrogenation

Mark SaeysJoris ThybautGuy Marin

Steam cracking: from molecule to furnace

Kevin Van GeemMark SaeysMarie-Françoise ReyniersGeraldine HeynderickxGuy Marin

Steam cracking: from molecule to furnace

Kevin Van GeemMark SaeysMarie-Françoise ReyniersGeraldine HeynderickxGuy Marin

2002

An ab initio study of the interaction of SCN- with a silver electrode: The prediction of vibrational frequencies.

Mark SaeysGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

Density functional study of benzene adsorption on Pt(111).

Mark SaeysMarie-Françoise ReyniersGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY B

Density functional study of the adsorption of 1,4-cyclohexadiene on Pt(111): origin of the C-H stretch red shift.

Mark SaeysMarie-Françoise ReyniersGuy Marin

A1 Journal Article in SURFACE SCIENCE

Hydrogenation kinetics of toluene on Pt/ZSM-22.

Joris ThybautMark SaeysGuy Marin

A1 Journal Article in CHEMICAL ENGINEERING JOURNAL

2001

Ab initio study of radical reactions: cyclization pathways for the butylbenzene radical (II).

Veronique Van SpeybroeckYvan BorremansDimitri Van NeckMichel WaroquierSandra WautersMark SaeysGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A

2000

Ab initio study of radical addition reactions: addition of a primary ethyl-benzene radical to ethene (I).

Veronique Van SpeybroeckDimitri Van NeckMichel WaroquierSandra WautersMark SaeysGuy Marin

A1 Journal Article in JOURNAL OF PHYSICAL CHEMISTRY A