Budzelaar, Peter: search on Z-Library

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1

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

2

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

3

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

4

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

5

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

6

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

7

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

8

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

9

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

10

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

11

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

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

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

14

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

15

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

16

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

17

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

18

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

19

[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

20

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

21

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

22

(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

23

The structure of dicyclopentadienylzinc

Peter H.M. Budzelaar, Jaap Boersma, Gerrit J.M. van der Kerk, Anthony L. Spek, Albert J.M. Duisenberg

Journal:

Journal of Organometallic Chemistry

Year:

1985

Language:

english

File:

PDF, 448 KB

english, 1985

24

A Measure for σ-Donor and π-Acceptor Properties of Diiminepyridine-Type Ligands

Zhu, Di, Budzelaar, Peter H. M.

Journal:

Organometallics

Year:

2008

Language:

english

File:

PDF, 239 KB

english, 2008

25

Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals

Shamov, Grigory A., Schreckenbach, Georg, Budzelaar, Peter H. M.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 973 KB

english, 2010

26

Dinitrogen Partial Reduction by Formally Zero- and Divalent Vanadium Complexes Supported by the Bis-iminopyridine System

Vidyaratne, Indu, Gambarotta, Sandro, Korobkov, Ilia, Budzelaar, Peter H. M.

Journal:

Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 64 KB

english, 2005

27

The nature of the Reformatsky reagent. Crystal structure of (BrZnCH2COO-t-Bu.THF)2

Dekker, Jan, Budzelaar, Peter H. M., Boersma, Jaap, Van der Kerk, Gerrit J. M., Spek, Anthony J.

Journal:

Organometallics

Year:

1984

Language:

english

File:

PDF, 667 KB

english, 1984

28

Ligand Coordination Driven by Monomer and Polymer Chain: The Intriguing Case of Salalen–Ti Catalyst for Propene Polymerization

Talarico, Giovanni, Budzelaar, Peter H. M.

Journal:

Year:

2017

Language:

english

File:

PDF, 1.47 MB

english, 2017

29

Cobalt Chloride Complexes of N3 and N4 Donor Ligands

T. Martijn Kooistra, Koen F. W. Hekking, Quinten Knijnenburg, Bas de Bruin, Peter H. M. Budzelaar, René de Gelder, Jan M. M. Smits, Anton W. Gal

Journal:

European Journal of Inorganic Chemistry

Year:

2003

Language:

english

File:

PDF, 193 KB

english, 2003

30

A combined experimental—molecular modeling approach for ethene–propene copolymerization with C2-symmetric metallocenes

Nic Friederichs, Bing Wang, Peter H.M. Budzelaar, Betty B. Coussens

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2005

Language:

english

File:

PDF, 619 KB

english, 2005

31

Metal-to-Ligand Electron Transfer in Diiminopyridine Complexes of Mn−Zn. A Theoretical Study

Budzelaar, Peter H. M., de Bruin, Bas, Gal, Anton W., Wieghardt, Karl, van Lenthe, Joop H.

Journal:

Inorganic Chemistry

Year:

2001

Language:

english

File:

PDF, 102 KB

english, 2001

32

C–H and C–O bond activation with a rhodium(i) β-diiminate complex

Langer, Nicolle N. P., Bindra, Gurmeet Singh, Budzelaar, Peter H. M.

Journal:

Dalton Transactions

Year:

2014

Language:

english

File:

PDF, 1.93 MB

english, 2014

33

Stereo- and Regioselective Alkyne Hydrometallation with Gold(III) Hydrides

Pintus, Anna, Rocchigiani, Luca, Fernandez-Cestau, Julio, Budzelaar, Peter H. M., Bochmann, Manfred

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 746 KB

english, 2016

34

Reductive Elimination Leading to C-C Bond Formation in Gold(III) Complexes: A Mechanistic and Computational Study

Bochmann, Manfred, Rocchigiani, Luca, Fernandez-Cestau, Julio, Budzelaar, Peter

Journal:

Chemistry - A European Journal

Year:

2018

Language:

english

File:

PDF, 1.75 MB

english, 2018

35

First-Row Transition Metal Bis(amidinate) Complexes; Planar Four-Coordination of FeII Enforced by Sterically Demanding Aryl Substituents

Christian A. Nijhuis, Erica Jellema, Timo J. J. Sciarone, Auke Meetsma, Peter H. M. Budzelaar, Bart Hessen

Journal:

European Journal of Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 198 KB

english, 2005

36

Reactions of cis-2,3-Dimethylaziridine, 3-Pyrroline and Pyrrolidine with Me3Al and Me3Ga: Adducts and Dimeric Amides

Yuankui Zhang, Peter H. M. Budzelaar, Jan M. M. Smits, René de Gelder, Paul R. Hageman, Anton W. Gal

Journal:

European Journal of Inorganic Chemistry

Year:

2003

Language:

english

File:

PDF, 192 KB

english, 2003

37

Long interbridgehead bonds in acceptor-substituted bicyclobutanes

Budzelaar, Peter H. M., Kraka, Elfi., Cremer, Dieter., Schleyer, Paul v. R.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 858 KB

english, 1986

38

Dimerization of borirene to 1,4-diboracyclohexadiene. Structures and stabilities of (CH)4(BH)2 molecules

Budzelaar, Peter H. M., Van der Kerk, Sies M., Krogh-Jespersen, Karsten., Schleyer, Paul v. R.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 959 KB

english, 1986

39

Catalyst Mileage in Olefin Polymerization: The Peculiar Role of Toluene

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

Journal:

Organometallics

Year:

2018

Language:

english

File:

PDF, 887 KB

english, 2018

40

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

41

Structure/Properties Relationship for Bis(phenoxyamine)Zr(IV)-Based Olefin Polymerization Catalysts: A Simple DFT Model To Predict Catalytic Activity

Ciancaleoni, Gianluca, Fraldi, Natascia, Cipullo, Roberta, Busico, Vincenzo, Macchioni, Alceo, Budzelaar, Peter H. M.

Journal:

Year:

2012

Language:

english

File:

PDF, 1.11 MB

english, 2012

42

A Stable Three-Coordinate Rhodium(I) Olefin Complex

Budzelaar, Peter H. M., de Gelder, Rene, Gal, Anton W.

Journal:

Organometallics

Year:

1998

Language:

english

File:

PDF, 77 KB

english, 1998

43

DFT Study of Pd(PMe 3 )/NMe 3 -Catalyzed Butadiene Telomerization of Methanol

Jabri, Amir, Budzelaar, Peter H. M.

Journal:

Organometallics

Year:

2011

Language:

english

File:

PDF, 4.44 MB

english, 2011

44

Structure−Activity Relationship in Olefin Polymerization Catalysis: Is Entropy the Key?

Ciancaleoni, Gianluca, Fraldi, Natascia, Budzelaar, Peter H. M., Busico, Vincenzo, Cipullo, Roberta, Macchioni, Alceo

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 275 KB

english, 2010

45

Chain Transfer to Solvent in Propene Polymerization with Ti Cp-phosphinimide Catalysts: Evidence for Chain Termination via Ti–C Bond Homolysis

Ehm, Christian, Cipullo, Roberta, Passaro, Miriana, Zaccaria, Francesco, Budzelaar, Peter H. M., Busico, Vincenzo

Journal:

Year:

2016

Language:

english

File:

PDF, 351 KB

english, 2016

46

Separating Electronic from Steric Effects in Ethene/α-Olefin Copolymerization: A Case Study on Octahedral [ONNO] Zr-Catalysts

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

Journal:

Year:

2019

File:

PDF, 1.44 MB

2019

47

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

48

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

49

Metal-Metal interactions in indium(I) and thallium(I) cyclopentadienyls

Peter H. M. Budzelaar, J. Boersma

Journal:

Recueil des Travaux Chimiques des Pays-Bas

Year:

1990

Language:

english

File:

PDF, 227 KB

english, 1990

50

Mono- and bi-nuclear molybdenum complexes of 2,6-bis(diphenylphosphino)-N-methylaniline

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

Journal:

Journal of Organometallic Chemistry

Year:

1990

Language:

english

File:

PDF, 1003 KB

english, 1990

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