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1

A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler–Natta catalysts – 1: TiCl4 adsorption on MgCl2 crystal surfaces

Maddalena D’Amore, Raffaele Credendino, Peter H.M. Budzelaar, Mauro Causá, Vincenzo Busico

Journal:

Journal of Catalysis

Year:

2012

Language:

english

File:

PDF, 713 KB

english, 2012

2

Novel concept for full-color electronic paper

Kars-Michiel H. Lenssen, Patrick J. Baesjou, Frank P. M. Budzelaar, Marc H. W. M. van Delden, Sander J. Roosendaal, Leon W. G. Stofmeel, Alwin R. M. Verschueren, Jack J. van Glabbeek, Johan T. M. Osen

Journal:

Journal of the Society for Information Display

Year:

2009

Language:

english

File:

PDF, 1.30 MB

english, 2009

3

Periodic DFT modeling of bulk and surface properties of MgCl2

Credendino, Raffaele, Busico, Vincenzo, Causà, Mauro, Barone, Vincenzo, Budzelaar, Peter H. M., Zicovich-Wilson, Claudio

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.19 MB

english, 2009

4

Periodic Hybrid DFT Approach (Including Dispersion) to MgCl 2 -Supported Ziegler–Natta Catalysts. 2. Model Electron Donor Adsorption on MgCl 2 Crystal Surfaces

Capone, Fabio, Rongo, Luca, D’Amore, Maddalena, Budzelaar, Peter H. M., Busico, Vincenzo

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 4.22 MB

english, 2013

5

Fixation of CO2 by Magnesium Cations: A Reinterpretation

Harminder Phull, Davide Alberti, Ilia Korobkov, Sandro Gambarotta, Peter H. M. Budzelaar

Journal:

Angewandte Chemie

Year:

2006

Language:

english

File:

PDF, 120 KB

english, 2006

6

Homogeneous catalysis by cationic palladium complexes. Precision catalysis in the carbonylation of alkynes

E. Drent, P. Arnoldy, P.H.M. Budzelaar

Journal:

Journal of Organometallic Chemistry

Year:

1994

Language:

english

File:

PDF, 775 KB

english, 1994

7

Designing high performance instruction caches in VLSI

J.E.H.M. Bormans, W.J. Withagen, F.P.M. Budzelaar, M.P.J. Stevens

Journal:

Microprocessing and Microprogramming

Year:

1990

Language:

english

File:

PDF, 539 KB

english, 1990

8

Reaction of AlEt2Cl with the diiminepyridine ligand: an unexpected product

Quinten Knijnenburg, Jan M.M. Smits, Peter H.M. Budzelaar

Journal:

Comptes Rendus Chimie

Year:

2004

Language:

english

File:

PDF, 284 KB

english, 2004

9

Olefin hydrogenation using diimine pyridine complexes of Co and Rh

Quinten Knijnenburg, Andrew D. Horton, Harry van der Heijden, T. Martijn Kooistra, Dennis G.H. Hetterscheid, Jan M.M. Smits, Bas de Bruin, Peter H.M. Budzelaar, Anton W. Gal

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2005

Language:

english

File:

PDF, 323 KB

english, 2005

10

Ethene trimerization at Cr I /Cr III — A density functional theory (DFT) study 1

Budzelaar, Peter H.M.

Journal:

Canadian Journal of Chemistry

Year:

2009

Language:

english

File:

PDF, 224 KB

english, 2009

11

[Cp 2 TiCH 2 CHMe(SiMe 3 )] + , an Alkyl–Titanium Complex Which (a) Exists in Equilibrium between a β-Agostic and a Lower Energy γ-Agostic Isomer and (b) Undergoes Hydrogen Atom Exchange between α-, β-, and γ-Sites via a Combination of Conventional β-Hydrogen Elimination–Reinsertion and a Nonconventional CH Bond Activation Process Which Involves Proton Tunnelling

Dunlop-Brière, Alexandre F., Baird, Michael C., Budzelaar, Peter H. M.

Journal:

Journal of the American Chemical Society

Year:

2013

Language:

english

File:

PDF, 1.45 MB

english, 2013

12

Reaction of the Diimine Pyridine Ligand with Aluminum Alkyls: An Unexpectedly Complex Reaction

Knijnenburg, Quinten, Smits, Jan M. M., Budzelaar, Peter H. M.

Journal:

Organometallics

Year:

2006

Language:

english

File:

PDF, 202 KB

english, 2006

13

Reduction of Titanium Supported by a σ -/ π -Bonded Tripyrrole Ligand: Ligand C−N Bond Cleavage and Coordination of Olefin and Arene with an Inverse Sandwich Structure

Nikiforov, Grigory B., Crewdson, Patrick, Gambarotta, Sandro, Korobkov, Ilia, Budzelaar, Peter H. M.

Journal:

Organometallics

Year:

2007

Language:

english

File:

PDF, 336 KB

english, 2007

14

Variability of Chain Transfer to Monomer Step in Olefin Polymerization

Talarico, Giovanni, Budzelaar, Peter H. M.

Journal:

Organometallics

Year:

2008

Language:

english

File:

PDF, 1.75 MB

english, 2008

15

Calculating accurate barriers for olefin insertion and related reactions

Ehm, Christian, Budzelaar, Peter H.M., Busico, Vincenzo

Journal:

Journal of Organometallic Chemistry

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

16

Role(s) of TMA in Polymerization

Ehm, Christian, Cipullo, Roberta, Budzelaar, Peter H.M., Busico, Vincenzo

Journal:

Dalton Transactions

Year:

2016

Language:

english

File:

PDF, 1.51 MB

english, 2016

17

Accurate Prediction of Copolymerization Statistics in Molecular Olefin Polymerization Catalysis: The Role of Entropic, Electronic, and Steric Effects in Catalyst Comonomer Affinity

Zaccaria, Francesco, Ehm, Christian, Budzelaar, Peter H. M., Busico, Vincenzo

Journal:

Year:

2017

Language:

english

File:

PDF, 660 KB

english, 2017

18

Internal Donors in Ziegler-Natta systems: is reduction by AlR3 a requirement for donor clean-up?

CIPULLO, ROBERTA, Zaccaria, Francesco, Vittoria, Antonio, Correa, Andrea, Ehm, Christian, Budzelaar, Peter H.M., Busico, Vincenzo

Journal:

Year:

2017

Language:

english

File:

PDF, 3.42 MB

english, 2017

19

Quantitative Imaging Performance of Frequency-Tunable Capacitive Micromachined Ultrasonic Transducer Array Designed for Intracardiac Application: Phantom Study

Pekač, Martin, Mihajlović, Nenad, Belt, Harm, Kolen, Alexander F., van Rens, Jeannet, Budzelaar, Frank, Jacobs, Bas, Bosch, Johan G., Vos, Hendrik J., Rem-Bronneberg, Debbie, van Soest, Gijs, van der

Journal:

Year:

2017

Language:

english

File:

PDF, 16.09 MB

english, 2017

20

Internal Donors in Ziegler-Natta Systems: is Reduction by AlR 3 a Requirement for Donor Clean-Up?

Zaccaria, Francesco, Vittoria, Antonio, Correa, Andrea, Ehm, Christian, Budzelaar, Peter H. M., Busico, Vincenzo, Cipullo, Roberta

Journal:

Year:

2018

Language:

english

File:

PDF, 594 KB

english, 2018

21

Formation and Activation of Zr/Hf Bis(phenolate-ether) Precatalysts

Cuthbert, Eric N. T., Busico, Vincenzo, Herbert, David E., Budzelaar, Peter H. M.

Journal:

European Journal of Inorganic Chemistry

Year:

2019

Language:

english

File:

PDF, 5.38 MB

english, 2019

22

An Integrated High Throughput Experimentation/Predictive QSAR Modeling Approach to ansa-Zirconocene Catalysts for Isotactic Polypropylene

Ehm, Christian, Vittoria, Antonio, Goryunov, Georgy P., Izmer, Vyatcheslav V., Kononovich, Dmitry S., Samsonov, Oleg V., Di Girolamo, Rocco, Budzelaar, Peter H. M., Voskoboynikov, Alexander Z., Busico

Journal:

Year:

2020

File:

PDF, 2.41 MB

2020

23

A Systematic Study of the Temperature-Induced Performance Decline of ansa -Metallocenes for iPP

Ehm, Christian, Vittoria, Antonio, Goryunov, Georgy P., Izmer, Vyatcheslav V., Kononovich, Dmitry S., Kulyabin, Pavel S., Di Girolamo, Rocco, Budzelaar, Peter H. M., Voskoboynikov, Alexander Z., Busic

Journal:

Year:

2020

File:

PDF, 2.49 MB

2020

24

Ethylene coordination, insertion, and chain transfer at a cationic aluminum center: A comparative study withAb Initio correlated level and density functional methods

Talarico, Giovanni, Budzelaar, Peter H. M., Gal, Anton W.

Journal:

Journal of Computational Chemistry

Year:

2000

Language:

english

File:

PDF, 277 KB

english, 2000

25

Insertion Reactions into Palladium–Carbon Bonds of Complexes Containing Terdentate Nitrogen Ligands; Experimental and Ab initio MO Studies

Johannes H. Groen, Annemieke de Zwart, Mark J. M. Vlaar, Jan M. Ernsting, Piet W. N. M. van Leeuwen, Kees Vrieze, Huub Kooĳman, Wilberth J. J. Smeets, Anthony L. Spek, Peter H. M. Budzelaar, Qin Xiang

Journal:

European Journal of Inorganic Chemistry

Year:

1998

Language:

english

File:

PDF, 557 KB

english, 1998

26

β-Diiminato Complexes of VIII and TiIII – Formation and Structure of Stable Paramagnetic Dialkylmetal Compounds

Peter H. M. Budzelaar, A. Bart van Oort, A. Guy Orpen

Journal:

European Journal of Inorganic Chemistry

Year:

1998

Language:

english

File:

PDF, 281 KB

english, 1998

27

Rhodium and Iridium β-Diiminate Complexes – Olefin Hydrogenation Step by Step

Peter H. M. Budzelaar, Nicolle N. P. Moonen, René de Gelder, Jan M. M. Smits, Anton W. Gal

Journal:

European Journal of Inorganic Chemistry

Year:

2000

Language:

english

File:

PDF, 738 KB

english, 2000

28

(Diene)rhodium and -iridium Complexes of Pyridinophane Ligands

Timo Sciarone, Johan Hoogboom, Paul P. J. Schlebos, Peter H. M. Budzelaar, René de Gelder, Jan M. M. Smits, Anton W. Gal

Journal:

European Journal of Inorganic Chemistry

Year:

2002

Language:

english

File:

PDF, 432 KB

english, 2002

29

Olefin Polymerization with [{bis(imino)pyridyl}CoIICl2]: Generation of the Active Species Involves CoI

T. Martijn Kooistra, Quinten Knijnenburg, Jan M. M. Smits, Andrew D. Horton, Peter H. M. Budzelaar, Anton W Gal

Journal:

Angewandte Chemie

Year:

2001

Language:

english

File:

PDF, 225 KB

english, 2001

30

The Ability of the α,α′-Diiminopyridine Ligand System to Accept Negative Charge: Isolation of Paramagnetic and Diamagnetic Trianions

David Enright, Sandro Gambarotta, Glenn P. A. Yap, Peter H. M. Budzelaar

Journal:

Angewandte Chemie

Year:

2002

Language:

english

File:

PDF, 148 KB

english, 2002

31

Steric Control over Arene Coordination to β-Diiminate Rhodium(I) Fragments

Peter H. M. Budzelaar, Nicolle N. P. Moonen, René de Gelder, Jan M. M. Smits, Anton W. Gal

Journal:

Chemistry - A European Journal

Year:

2000

Language:

english

File:

PDF, 316 KB

english, 2000

32

Coordination and Oxidative Addition at a Low-Coordinate Rhodium(I) β-Diiminate Centre

Sander T. H. Willems, Peter H. M. Budzelaar, Nicolle N. P. Moonen, René de Gelder, Jan M. M. Smits, Anton W. Gal

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 266 KB

english, 2002

33

Olefin Polymerization with [{bis(imino)pyridyl}CoIICl2]: Generation of the Active Species Involves CoI

T. Martijn Kooistra, Quinten Knijnenburg, Jan M. M. Smits, Andrew D. Horton, Peter H. M. Budzelaar, Anton W Gal

Journal:

Angewandte Chemie International Edition

Year:

2001

Language:

english

File:

PDF, 225 KB

english, 2001

34

The Ability of the α,α′-Diiminopyridine Ligand System to Accept Negative Charge: Isolation of Paramagnetic and Diamagnetic Trianions

David Enright, Sandro Gambarotta, Glenn P. A. Yap, Peter H. M. Budzelaar

Journal:

Angewandte Chemie International Edition

Year:

2002

Language:

english

File:

PDF, 148 KB

english, 2002

35

Mimicking Ziegler-Natta Catalysts in Homogeneous Phase, 1. C2-Symmetric Octahedral Zr(IV) Complexes with Tetradentate [ONNO]-Type Ligands

Vincenzo Busico, Roberta Cipullo, Sara Ronca, Peter H. M. Budzelaar

Journal:

Macromolecular Rapid Communications

Year:

2001

Language:

english

File:

PDF, 103 KB

english, 2001

36

Synthese von Borirenen und Diboretenen _ eine neue Klasse 2π-aromatischer Verbindungen

Dr. Sies M. van der Kerk, Drs. Peter H. M. Budzelaar, Anca van der Kerk-van Hoof, Prof. Dr. Gerrit J. M. van der Kerk, Prof. Dr. Paul von Ragué Schleyer

Journal:

Angewandte Chemie

Year:

1983

Language:

german

File:

PDF, 125 KB

german, 1983

37

(C5H5)6Ni2Zn4 – der erste heteronucleare Metallcluster mit Zink

Drs. Peter H. M. Budzelaar, Dr. Jaap Boersma, Prof. Dr. Gerrit J. M. Van Der Kerk

Journal:

Angewandte Chemie

Year:

1983

Language:

german

File:

PDF, 270 KB

german, 1983

38

Gefaltete Strukturen von 1,3-Dihydro-1,3-diboreten und Bicyclobutan-2,4-dion: Nicht-planare 2π-Hückel-aromatische Moleküle

Prof. Dr. Paul von Ragué Schleyer, Dr. Peter H. M. Budzelaar, Dieter Cremer, Elfi Kraka, Priv.-Doz. Dr. D. Cremer, Dr. E. Kraka

Journal:

Angewandte Chemie

Year:

1984

Language:

german

File:

PDF, 233 KB

german, 1984

39

1,2-Dihydroboret: Struktur eines potentiell homoaromatischen Systems

Priv.-Doz. Dr. Dieter Cremer, Jürgen Gauß, Prof. Dr. Paul von Ragué Schleyer, Dr. Peter H. M. Budzelaar

Journal:

Angewandte Chemie

Year:

1984

Language:

german

File:

PDF, 236 KB

german, 1984

40

Diboramethylencyclopropan, theoretische Studien zur Struktur und zum Mechanismus der Topomerisierung

Dr. Peter H. M. Budzelaar, Paul Von Ragué Schleyer, Prof. Dr. Karsten Krogh-Jespersen

Journal:

Angewandte Chemie

Year:

1984

Language:

german

File:

PDF, 354 KB

german, 1984

41

Ein neuer, einfacher Weg zu 2-Aza-allenium-Salzen – Bis(2-adamantyliden)ammonium- hexachloroantimonat

Dr. Ernst-Ulrich Würthwein, R. Kupfer, Dr. Peter H. M. Budzelaar, C. Strobel, Prof. Dr. H. P. Beck

Journal:

Angewandte Chemie

Year:

1985

Language:

german

File:

PDF, 231 KB

german, 1985

42

Modellreaktionen für die Rhodium-katalysierte Oxygenierung von Alkenen

Bas de Bruin, Peter H. M. Budzelaar, Anton W. Gal

Journal:

Angewandte Chemie

Year:

2004

Language:

german

File:

PDF, 639 KB

german, 2004

43

(C5H5)6Ni2Zn4—The First Zinc-Containing Mixed-Metal Cluster

Drs. Peter H. M. Budzelaar, Dr. Jaap Boersma, Prof. Dr. Gerrit J. M. van der Kerk

Journal:

Angewandte Chemie International Edition

Year:

1983

Language:

english

File:

PDF, 133 KB

english, 1983

44

1,2-Dihydroborete: Structure of a Potential Homoaromatic System

Priv.-Doz. Dr. Dieter Cremer, Jürgen Gauss, Prof. Paul von Ragué Schleyer, Dr. Peter H. M. Budzelaar

Journal:

Angewandte Chemie International Edition

Year:

1984

Language:

english

File:

PDF, 253 KB

english, 1984

45

Puckered Structures of 1,3-Dihydro-1,3-diboretes and Bicyclobutane-2,4-dione: Nonplanar Hückel 2π-Electron Aromatic Molecules

Prof. Dr. Paul von Ragué Schleyer, Dr. Peter H. M. Budzelaar, Priv.-Doz. Dr. Dieter Cremer, Dr. Elfi Kraka

Journal:

Angewandte Chemie International Edition

Year:

1984

Language:

english

File:

PDF, 244 KB

english, 1984

46

An Extraordinary Structure and Topomerization Mechanism for “Diboramethylenecyclopropane”

Dr. Peter H. M. Budzelaar, Prof. Dr. Paul von Rangué Schleyer, Prof. Dr. Karsten Krogh-Jespersen

Journal:

Angewandte Chemie International Edition

Year:

1984

Language:

english

File:

PDF, 261 KB

english, 1984

47

A New, Facile Route to 2-Azaallenium Salts—Bis(2-adamantylidene)ammonium Hexachloroantimonate

Priv.-Doz. Dr. Ernst-Ulrich Würthwein, Dipl.-Chem. Rainer Kupfer, Dr. Peter H. M. Budzelaar, Dipl.-Chem. Cornelia Strobel, Prof. Dr. Horst P. Beck

Journal:

Angewandte Chemie International Edition

Year:

1985

Language:

english

File:

PDF, 288 KB

english, 1985

48

Functional Models for Rhodium-Mediated Olefin-Oxygenation Catalysis

Bas de Bruin, Peter H. M. Budzelaar, Anton W. Gal

Journal:

Angewandte Chemie International Edition

Year:

2004

Language:

english

File:

PDF, 637 KB

english, 2004

49

Fixation of CO2 by Magnesium Cations: A Reinterpretation

Harminder Phull, Davide Alberti, Ilia Korobkov, Sandro Gambarotta, Peter H. M. Budzelaar

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 120 KB

english, 2006

50

The molecular and electronic structure of dipiperidinosquaraine

Peter H. M. Budzelaar, Hans Dietrich, Jürgen Macheleid, Robert Weiss, Paul von Ragué Schleyer

Journal:

European Journal of Inorganic Chemistry

Year:

1985

Language:

english

File:

PDF, 468 KB

english, 1985

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