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51

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

52

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

53

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

54

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

55

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

56

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

57

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

58

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

59

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

60

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

61

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

62

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

63

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

64

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

65

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

66

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

67

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

68

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

69

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

70

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

71

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

72

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

73

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

74

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

75

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

76

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

77

Hydrogen Radical Additions to Unsaturated Hydrocarbons and the Reverse β-Scission Reactions: Modeling of Activation Energies and Pre-Exponential Factors

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

Journal:

Year:

2010

Language:

english

File:

PDF, 577 KB

english, 2010

78

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

79

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

80

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

81

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

82

Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density

Diederik Vanfleteren, Dieter Ghillemijn, Dimitri Van Neck, Patrick Bultinck, Michel Waroquier, Paul W. Ayers

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 162 KB

english, 2011

83

Density functional theory as a tool for the structure determination of radiation-induced bioradicals

F. De Proft, E. Pauwels, P. Lahorte, V. Van Speybroeck, M. Waroquier, P. Geerlings

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 454 KB

english, 2004

84

On the perturbation approach to the particle-vibration coupling model

G Vanden Berghe, M Waroquier, K Heyde

Journal:

Annals of Physics

Year:

1973

Language:

english

File:

PDF, 1.42 MB

english, 1973

85

Coexistence in odd-mass nuclei

K. Heyde, P. Van Isacker, M. Waroquier, J.L. Wood, R.A. Meyer

Journal:

Physics Reports

Year:

1983

Language:

english

File:

PDF, 7.54 MB

english, 1983

86

Rearrangement effects in shell-model calculations using density-dependent interactions

M Waroquier, J Ryckebusch, J Moreau, K Heyde, N Blasi, S.Y van der Werf, G Wenes

Journal:

Physics Reports

Year:

1987

Language:

english

File:

PDF, 3.52 MB

english, 1987

87

Do proton-neutron pairs behave like quasideuterons in the photoabsorption process?

J. Ryckebush, L. Machenil, M. Vanderhaeghen, M. Waroquier

Journal:

Physics Letters B

Year:

1992

Language:

english

File:

PDF, 370 KB

english, 1992

88

Absorption mechanisms in photon induced two-body knockout

L. Machenil, M. Vanderhaeghen, J. Ryckebusch, M. Waroquier

Journal:

Physics Letters B

Year:

1993

Language:

english

File:

PDF, 496 KB

english, 1993

89

On the relationship between single-particle overlap functions, natural orbitals and the one-body density matrix for many-fermion systems

D. Van Neck, M. Waroquier, K. Heyde

Journal:

Physics Letters B

Year:

1993

Language:

english

File:

PDF, 288 KB

english, 1993

90

Two-nucleon knockout contributions to the 12C(e, e′p) reaction in the dip and Δ (1232) regions

J. Ryckebusch, V. Van der Sluys, M. Waroquier, L.J.H.M. Kester, W.H.A. Hesselink, E. Jans, A. Zondervan

Journal:

Physics Letters B

Year:

1994

Language:

english

File:

PDF, 445 KB

english, 1994

91

Short-range correlations in (e,e′p) and (e,e′pp) reactions on complex nuclei

Jan Ryckebusch, Marc Vanderhaeghen, Kris Heyde, Michel Waroquier

Journal:

Physics Letters B

Year:

1995

Language:

english

File:

PDF, 624 KB

english, 1995

92

Shell-model calculations on the N = 82 odd-proton nuclei (I)

M. Waroquier, K. Heyde

Journal:

Nuclear Physics A

Year:

1970

Language:

english

File:

PDF, 923 KB

english, 1970

93

Unified model calculations for the N = 83 nuclei

G. Vanden Berghe, K. Heyde, M. Waroquier

Journal:

Nuclear Physics A

Year:

1971

Language:

english

File:

PDF, 676 KB

english, 1971

94

On quasiparticle interactions in the spherical N = 82 doubly even nuclei

Michel Waroquier, Kris Heyde

Journal:

Nuclear Physics A

Year:

1971

Language:

english

File:

PDF, 1.92 MB

english, 1971

95

Studies of single-neutron holes in the transitional nuclei N = 83–89: The 142Ce(d, t)141Ce and 142Ce(3He, α)141Ce pick-up reactions

J.R. Lien, G. Løvhøiden, K. Aareskjold, S. El Kazzaz, C. Ellegaard, K. Heyde, M. Waroquier, P. van Isacker, H. Vincx, J.R. Rekstad, P. Kleinheinz

Journal:

Nuclear Physics A

Year:

1979

Language:

english

File:

PDF, 784 KB

english, 1979

96

Transition probabilities between the first excited state and the ground state in the N = 81 nuclei 139Ce, 141Nd, 143Sm and 145Gd

M.C. Abreu, V. Berg, J. Qms, K. Heyde, M. Waroquier, P. van Isacker, G. Wenes

Journal:

Nuclear Physics A

Year:

1980

Language:

english

File:

PDF, 411 KB

english, 1980

97

The decay of mass-separated 99g, mAg

M. Huyse, K. Cornelis, G. Lhersonneau, J. Verplancke, W.B. Walters, K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes, H. Vincx

Journal:

Nuclear Physics A

Year:

1981

Language:

english

File:

PDF, 1.17 MB

english, 1981

98

g-boson excitations in the interacting boson model

K. Heyde, P. Van Isacker, M. Waroquier, G. Wenes, Y. Gigase, J. Stachel

Journal:

Nuclear Physics A

Year:

1983

Language:

english

File:

PDF, 913 KB

english, 1983

99

The level structure of 114Cd from (n, γ) and (d, p) studies

A. Mheemeed, K. Schreckenbach, G. Barreau, H.R. Faust, H.G. Börner, R. Brissot, P. Hungerford, H.H. Schmidt, H.J. Scheerer, T. Von Egidy, K. Heyde, J.L. Wood, P. Van Isacker, M. Waroquier, G. Wenes, M

Journal:

Nuclear Physics A

Year:

1984

Language:

english

File:

PDF, 1.71 MB

english, 1984

100

A shell-model description of 0+ intruder states in even-even nuclei

K. Heyde, J. Jolie, J. Moreau, J. Ryckebusch, M. Waroquier, P. Van Duppen, M. Huyse, J.L. Wood

Journal:

Nuclear Physics A

Year:

1987

Language:

english

File:

PDF, 2.52 MB

english, 1987