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51

Binary and ternary Po-containing molecules relevant for LBE cooled reactors at operating temperature

Van Yperen-De Deyne, Andy, Rijpstra, Kim, Waroquier, Michel, Van Speybroeck, Veronique, Cottenier, Stefaan

Journal:

Journal of Nuclear Materials

Year:

2015

Language:

english

File:

PDF, 3.94 MB

english, 2015

52

The Baldwin Effect: A Matter of Perspective

Van Speybroeck, Linda, Van de Vijver, Gertrudis

Journal:

Biological Theory

Year:

2006

Language:

english

File:

PDF, 67 KB

english, 2006

53

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input

Vanduyfhuys, Louis, Vandenbrande, Steven, Verstraelen, Toon, Schmid, Rochus, Waroquier, Michel, Van Speybroeck, Veronique

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 951 KB

english, 2015

54

Ab initio study of the trapping of polonium on noble metals

Rijpstra, Kim, Van Yperen-De Deyne, Andy, Maugeri, Emilio Andrea, Neuhausen, Jörg, Waroquier, Michel, Van Speybroeck, Veronique, Cottenier, Stefaan

Journal:

Journal of Nuclear Materials

Year:

2016

Language:

english

File:

PDF, 3.48 MB

english, 2016

55

Tandem Addition of Phosphite Nucleophiles Across Unsaturated Nitrogen-Containing Systems: Mechanistic Insights on Regioselectivity

Debrouwer, Wouter, Hertsen, Dietmar, Heugebaert, Thomas S. A., Boydas, Esma Birsen, Van Speybroeck, Veronique, Catak, Saron, Stevens, Christian V.

Journal:

Journal of Organic Chemistry

Year:

2017

Language:

english

File:

PDF, 862 KB

english, 2017

56

Reliably Modeling the Mechanical Stability of Rigid and Flexible Metal–Organic Frameworks

Rogge, Sven M. J., Waroquier, Michel, Van Speybroeck, Veronique

Journal:

Accounts of Chemical Research

Year:

2017

Language:

english

File:

PDF, 5.04 MB

english, 2017

57

Ranking Malaria Risk Factors to Guide Malaria Control Efforts in African Highlands

Protopopoff, Natacha, Van Bortel, Wim, Speybroeck, Niko, Van Geertruyden, Jean-Pierre, Baza, Dismas, D'Alessandro, Umberto, Coosemans, Marc, Diemert, David Joseph

Journal:

Year:

2009

Language:

english

File:

PDF, 388 KB

english, 2009

58

A switchable domino process for the construction of novel CO2-sourced sulfur-containing building blocks and polymers

Ouhib, Farid, Grignard, Bruno, Van Den Broeck, Elias, Luxen, André, Robeyns, Koen, Van Speybroeck, Veronique, Jerome, Christine, Detrembleur, Christophe

Journal:

Angewandte Chemie International Edition

Year:

2019

Language:

english

File:

PDF, 1.17 MB

english, 2019

59

Socioeconomic factors contributing to under-five mortality in sub-Saharan Africa: a decomposition analysis

Van Malderen, Carine, Amouzou, Agbessi, Barros, Aluisio J. D., Masquelier, Bruno, Van Oyen, Herman, Speybroeck, Niko

Journal:

BMC Public Health

Year:

2019

Language:

english

File:

PDF, 1.23 MB

english, 2019

60

Optical Properties of Isolated and Covalent Organic Framework-Embedded Ruthenium Complexes

Muniz-Miranda, Francesco, De Bruecker, Liesbeth, De Vos, Arthur, Vanden Bussche, Flore, Stevens, Christian Victor, Van Der Voort, Pascal, Lejaeghere, Kurt, Van Speybroeck, Veronique

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 17.30 MB

english, 2019

61

The Kinetics of Cyclization Reactions on Polyaromatics from First Principles

Veronique Van Speybroeck, Marie-Françoise Reyniers, Guy B. Marin, Michel Waroquier

Journal:

Year:

2002

Language:

english

File:

PDF, 446 KB

english, 2002

62

Ab initio group contribution method for activation energies for radical additions

Mark Saeys, Marie-Françoise Reyniers, Guy B. Marin, Veronique Van Speybroeck, Michel Waroquier

Journal:

Year:

2004

Language:

english

File:

PDF, 241 KB

english, 2004

63

Zeolite Shape-Selectivity in the gem-Methylation of Aromatic Hydrocarbons

David Lesthaeghe, Bart De Sterck, Veronique Van Speybroeck, Guy B. Marin, Michel Waroquier

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 255 KB

english, 2007

64

A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment

David M. McCann, David Lesthaeghe, Philip W. Kletnieks, Darryl R. Guenther, Miranda J. Hayman, Veronique Van Speybroeck, Michel Waroquier, James F. Haw

Journal:

Angewandte Chemie

Year:

2008

Language:

english

File:

PDF, 545 KB

english, 2008

65

Titelbild: A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment (Angew. Chem. 28/2008)

David M. McCann, David Lesthaeghe, Philip W. Kletnieks, Darryl R. Guenther, Miranda J. Hayman, Veronique Van Speybroeck, Michel Waroquier, James F. Haw

Journal:

Angewandte Chemie

Year:

2008

Language:

german

File:

PDF, 1.18 MB

german, 2008

66

Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations

Dr. Johan M. Winne, Dr. Saron Catak, Prof. Dr. Michel Waroquier, Prof. Dr. Veronique Van Speybroeck

Journal:

Angewandte Chemie

Year:

2011

Language:

english

File:

PDF, 811 KB

english, 2011

67

Rücktitelbild: Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations (Angew. Chem. 50/2011)

Dr. Johan M. Winne, Dr. Saron Catak, Prof. Dr. Michel Waroquier, Prof. Dr. Veronique Van Speybroeck

Journal:

Angewandte Chemie

Year:

2011

File:

PDF, 821 KB

2011

68

Understanding the Failure of Direct CC Coupling in the Zeolite-Catalyzed Methanol-to-Olefin Process

David Lesthaeghe, Veronique Van Speybroeck, Guy B. Marin, Michel Waroquier

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 811 KB

english, 2006

69

A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment

David M. McCann, David Lesthaeghe, Philip W. Kletnieks, Darryl R. Guenther, Miranda J. Hayman, Veronique Van Speybroeck, Michel Waroquier, James F. Haw

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 546 KB

english, 2008

70

Cover Picture: A Complete Catalytic Cycle for Supramolecular Methanol-to-Olefins Conversion by Linking Theory with Experiment (Angew. Chem. Int. Ed. 28/2008)

David M. McCann, David Lesthaeghe, Philip W. Kletnieks, Darryl R. Guenther, Miranda J. Hayman, Veronique Van Speybroeck, Michel Waroquier, James F. Haw

Journal:

Angewandte Chemie International Edition

Year:

2008

Language:

english

File:

PDF, 1.20 MB

english, 2008

71

Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations

Dr. Johan M. Winne, Dr. Saron Catak, Prof. Dr. Michel Waroquier, Prof. Dr. Veronique Van Speybroeck

Journal:

Angewandte Chemie International Edition

Year:

2011

Language:

english

File:

PDF, 794 KB

english, 2011

72

Back Cover: Scope and Mechanism of the (4+3) Cycloaddition Reaction of Furfuryl Cations (Angew. Chem. Int. Ed. 50/2011)

Dr. Johan M. Winne, Dr. Saron Catak, Prof. Dr. Michel Waroquier, Prof. Dr. Veronique Van Speybroeck

Journal:

Angewandte Chemie International Edition

Year:

2011

File:

PDF, 888 KB

2011

73

Beach nourishment: an ecologically sound coastal defence alternative? A review

Jeroen Speybroeck, Dries Bonte, Wouter Courtens, Tom Gheskiere, Patrick Grootaert, Jean-Pierre Maelfait, Mieke Mathys, Sam Provoost, Koen Sabbe, Eric W.M. Stienen, Vera Van Lancker, Magda Vincx, Steve

Journal:

Aquatic Conservation: Marine and Freshwater Ecosystems

Year:

2006

Language:

english

File:

PDF, 507 KB

english, 2006

74

The conceptual challenge of systems biology

Linda Van Speybroeck, Philippe De Backer, Joris Van Poucke, Danny De Waele

Journal:

Year:

2005

Language:

english

File:

PDF, 43 KB

english, 2005

75

Insight into the Solvation and Isomerization of 3-Halo-1-azaallylic Anions from Ab Initio Metadynamics Calculations and NMR Experiments

Reinout Declerck, Bart De Sterck, Toon Verstraelen, Guido Verniest, Sven Mangelinckx, Jan Jacobs, Norbert De Kimpe, Michel Waroquier, Veronique Van Speybroeck

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 292 KB

english, 2009

76

Cover Picture: Insight into the Solvation and Isomerization of 3-Halo-1-azaallylic Anions from Ab Initio Metadynamics Calculations and NMR Experiments (Chem. Eur. J. 3/2009)

Reinout Declerck, Bart De Sterck, Toon Verstraelen, Guido Verniest, Sven Mangelinckx, Jan Jacobs, Norbert De Kimpe, Michel Waroquier, Veronique Van Speybroeck

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 772 KB

english, 2009

77

Theoretical Insights on Methylbenzene Side-Chain Growth in ZSM-5 Zeolites for Methanol-to-Olefin Conversion

David Lesthaeghe, Annelies Horré, Michel Waroquier, Guy B. Marin, Veronique Van Speybroeck

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 467 KB

english, 2009

78

Furan-Oxidation-Triggered Inducible DNA Cross-Linking: Acyclic Versus Cyclic Furan-Containing Building Blocks—On the Benefit of Restoring the Cyclic Sugar Backbone

Dr. Kristof Stevens, Dr. Diederica D. Claeys, Dr. Saron Catak, Sara Figaroli, Prof. Dr. Michal Hocek, Dr. Jan M. Tromp, Prof. Dr. Stefan Schürch, Prof. Dr. Veronique Van Speybroeck, Prof. Dr. Annemiek

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 1000 KB

english, 2011

79

Competitive Reactions of Organophosphorus Radicals on Coke Surfaces

Dr. Saron Catak, Dr. Ir. Karen Hemelsoet, Dr. Laura Hermosilla , Prof. Dr. Michel Waroquier, Prof. Dr. Ir. Veronique Van Speybroeck

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 962 KB

english, 2011

80

Theoretical Simulations Elucidate the Role of Naphthalenic Species during Methanol Conversion within H-SAPO-34

Dr. Karen Hemelsoet, Arno Nollet, Prof. Dr. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 861 KB

english, 2011

81

Cover Picture: Theoretical Simulations Elucidate the Role of Naphthalenic Species during Methanol Conversion within H-SAPO-34 (Chem. Eur. J. 33/2011)

Dr. Karen Hemelsoet, Arno Nollet, Prof. Dr. Veronique Van Speybroeck, Prof. Dr. Michel Waroquier

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011

82

Cover Picture: Competitive Reactions of Organophosphorus Radicals on Coke Surfaces (Chem. Eur. J. 43/2011)

Dr. Saron Catak, Dr. Ir. Karen Hemelsoet, Dr. Laura Hermosilla , Prof. Dr. Michel Waroquier, Prof. Dr. Ir. Veronique Van Speybroeck

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 1.66 MB

english, 2011

83

A Recent Development in Computational Chemistry: Chemical Reactions from First Principles Molecular Dynamics Simulations

Veronique van Speybroeck, Robert J. Meier

Journal:

Year:

2003

File:

PDF, 55 KB

2003

84

ChemInform Abstract: Nucleophile-Dependent Regioselective Ring-Opening of 2-Substituted N,N-Dibenzylaziridinium Ions: Bromide versus Hydride.

Sae Young Yun, Saron Catak, Won Koo Lee, Matthias D'hooghe, Norbert De Kimpe, Veronique Van Speybroeck, Michel Waroquier, Yongeun Kim, Hyun-Joon Ha

Journal:

Year:

2009

File:

PDF, 20 KB

2009

85

ChemInform Abstract: The Calculation of Thermodynamic Properties of Molecules

Veronique van Speybroeck, Rafiqul Gani, Robert Johan Meier

Journal:

Year:

2010

File:

PDF, 15 KB

2010

86

ChemInform Abstract: Synthesis of 3-Methoxyazetidines via an Aziridine to Azetidine Rearrangement and Theoretical Rationalization of the Reaction Mechanism.

Sonja Stankovic, Saron Catak, Matthias D'hooghe, Hannelore Goossens, Kourosch Abbaspour Tehrani, Piet Bogaert, Michel Waroquier, Veronique Van Speybroeck, Norbert De Kimpe

Journal:

Year:

2011

File:

PDF, 29 KB

2011

87

ChemInform Abstract: Stereoselective Synthesis of cis-3,4-Disubstituted Piperidines Through Ring Transformation of 2-(2-Mesyloxyethyl)azetidines.

Karen Mollet, Saron Catak, Michel Waroquier, Veronique Van Speybroeck, Matthias D'hooghe, Norbert De Kimpe

Journal:

Year:

2012

File:

PDF, 38 KB

2012

88

Ab Initio Study of Free-Radical Polymerizations: Cost-Effective Methods to Determine the Reaction Rates

V. Van Speybroeck, K. Van Cauter, B. Coussens, M. Waroquier

Journal:

Year:

2005

Language:

english

File:

PDF, 384 KB

english, 2005

89

Ab Initio Group Contribution Method for Activation Energies of Hydrogen Abstraction Reactions

Mark Saeys, Marie-Françoise Reyniers, Veronique Van Speybroeck, Michel Waroquier, Guy B. Marin

Journal:

Year:

2006

Language:

english

File:

PDF, 262 KB

english, 2006

90

Ab Initio Study of Free-Radical Polymerization: Polyethylene Propagation Kinetics

Karen Van Cauter, Veronique Van Speybroeck, Peter Vansteenkiste, Marie-Francoise Reyniers, Michel Waroquier

Journal:

Year:

2006

Language:

english

File:

PDF, 406 KB

english, 2006

91

Hydrocarbon Bond Dissociation Enthalpies: From Substituted Aromatics to Large Polyaromatics

Veronique Van Speybroeck, Guy B. Marin, Michel Waroquier

Journal:

Year:

2006

Language:

english

File:

PDF, 358 KB

english, 2006

92

Ab Initio Study of Poly(vinyl chloride) Propagation Kinetics: Head-to-Head versus Head-to-Tail Additions

Karen Van Cauter, Veronique Van Speybroeck, Michel Waroquier

Journal:

Year:

2007

Language:

english

File:

PDF, 606 KB

english, 2007

93

Carbon-Centered Radical Addition and β-Scission Reactions: Modeling of Activation Energies and Pre-exponential Factors

Maarten K. Sabbe, Marie-Françoise Reyniers, Veronique Van Speybroeck, Michel Waroquier, Guy B. Marin

Journal:

Year:

2008

Language:

english

File:

PDF, 599 KB

english, 2008

94

A DFT-Based Investigation of Hydrogen Abstraction Reactions from Methylated Polycyclic Aromatic Hydrocarbons

Karen Hemelsoet, Veronique Van Speybroeck, Michel Waroquier

Journal:

Year:

2008

Language:

english

File:

PDF, 466 KB

english, 2008

95

Carbon-Centered Radical Addition and β-Scission Reactions: Modeling of Activation Energies and Pre-exponential Factors

Maarten K. Sabbe, Marie-Françoise Reyniers, Veronique Van Speybroeck, Michel Waroquier, Guy B. Marin

Journal:

Year:

2009

File:

PDF, 83 KB

2009

96

Validation of DFT-Based Methods for Predicting Qualitative Thermochemistry of Large Polyaromatics

Dr. Karen Hemelsoet, Dr. Freija De Vleeschouwer, Prof. Dr. Veronique Van Speybroeck, Prof. Dr. Frank De Proft, Prof. Dr. Paul Geerlings, Prof. Dr. Michel Waroquier

Journal:

Year:

2011

Language:

english

File:

PDF, 567 KB

english, 2011

97

Systematic Study of Halide-Induced Ring Opening of 2-Substituted Aziridinium Salts and Theoretical Rationalization of the Reaction Pathways

Matthias D'hooghe, Saron Catak, Sonja Stanković, Michel Waroquier, Yongeun Kim, Hyun-Joon Ha, Veronique Van Speybroeck, Norbert De Kimpe

Journal:

European Journal of Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 621 KB

english, 2010

98

Comparative study of various normal mode analysis techniques based on partial Hessians

An Ghysels, Veronique Van Speybroeck, Ewald Pauwels, Saron Catak, Bernard R. Brooks, Dimitri Van Neck, Michel Waroquier

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 639 KB

english, 2010

99

Comparison of the complexation between methylprednisolone and different cyclodextrins in solution by 1H-NMR and molecular modeling studies

Thao Do Thi, Koen Nauwelaerts, Matheus Froeyen, Luc Baudemprez, Michiel Van Speybroeck, Patrick Augustijns, Pieter Annaert, Johan Martens, Jan Van Humbeeck, Guy Van den Mooter

Journal:

Journal of Pharmaceutical Sciences

Year:

2010

Language:

english

File:

PDF, 400 KB

english, 2010

100

Preventing release in the acidic environment of the stomach via occlusion in ordered mesoporous silica enhances the absorption of poorly soluble weakly acidic drugs

Michiel van Speybroeck, Randy Mellaerts, Thao Do Thi, Johan A. Martens, Jan Van Humbeeck, Pieter Annaert, Guy Van den Mooter, Patrick Augustijns

Journal:

Journal of Pharmaceutical Sciences

Year:

2011

Language:

english

File:

PDF, 341 KB

english, 2011