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1

Activity and degradation pathways of pentamethyl-cyclopentadienyl-iridium catalysts for water oxidation

Savini, Arianna, Belanzoni, Paola, Bellachioma, Gianfranco, Zuccaccia, Cristiano, Zuccaccia, Daniele, Macchioni, Alceo

Journal:

Green Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 2.08 MB

english, 2011

2

Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Meconi, Giulia Magi, Vummaleti, Sai Vikrama Chaitanya, Luque-Urrutia, Jesús Antonio, Belanzoni, Paola, Nolan, Steven P., Jacobsen, Heiko, Cavallo, Luigi, Solà, Miquel, Poater, Albert

Journal:

Organometallics

Année:

2017

Langue:

english

Fichier:

PDF, 1.41 MB

english, 2017

3

Hydration and Alkoxylation of Alkynes Catalyzed by NHC-Au-OTf

Gatto, Mattia, Baratta, Walter, Belanzoni, Paola, Belpassi, Leonardo, del zotto, alessandro, Tarantelli, Francesco, ZUCCACCIA, Daniele

Journal:

Green Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.84 MB

english, 2018

4

Metal–Metal and Carbon–Carbon Bonds as Potential Components of Molecular Batteries

Carlo Floriani, Euro Solari, Federico Franceschi, Rosario Scopelliti, Paola Belanzoni, Marzio Rosi

Journal:

Chemistry - A European Journal

Année:

2001

Langue:

english

Fichier:

PDF, 218 KB

english, 2001

5

On the electronic structure and bonding of the polynuclear aryl derivatives of the group IB metals Cu5(C6H5)5, Ag4(C6H5)4 and Au5(C6H5)5 by density functional theory

Paola Belanzoni, Marzio Rosi, Antonio Sgamellotti, Evert Jan Baerends, Carlo Floriani

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 608 KB

english, 1996

6

Relativistic calculation of hyperfine and electron spin resonance parameters in diatomic molecules

Harry M. Quiney, Paola Belanzoni

Journal:

Chemical Physics Letters

Année:

2002

Langue:

english

Fichier:

PDF, 101 KB

english, 2002

7

A theoretical analysis of [M(tmtaa)] and [M(acacen)] fragments employed in the organometallic chemistry of early transition metals

Paola Belanzoni, Marzio Rosi, Antonio Sgamellotti

Journal:

Journal of Organometallic Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 235 KB

english, 2002

8

Carbon chain bridged metals: a theoretical approach. Odd chains

Paola Belanzoni, Nazzareno Re, Antonio Sgamellotti

Journal:

Journal of Organometallic Chemistry

Année:

2002

Langue:

english

Fichier:

PDF, 257 KB

english, 2002

9

A theoretical approach to a chemical system convertible into a storage cell: carboncarbon bonds functioning as electron donor and electron acceptor units

Paola Belanzoni, Simona Fantacci, Marzio Rosi, Antonio Sgamellotti

Journal:

Journal of Molecular Catalysis A: Chemical

Année:

2003

Langue:

english

Fichier:

PDF, 105 KB

english, 2003

10

A density functional investigation on d0-Zr(IV) organometallic fragments

Paola Belanzoni, Marzio Rosi, Antonio Sgamellotti

Journal:

Chemical Physics Letters

Année:

2001

Langue:

english

Fichier:

PDF, 115 KB

english, 2001

11

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding

Neugebauer, Johannes, Louwerse, Manuel J., Belanzoni, Paola, Wesolowski, Tomasz A., Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 855 KB

english, 2005

12

Density Functional Study of Magnetic Coupling Parameters. Reconciling Theory and Experiment for the TiF3 Complex

Belanzoni, Paola, Baerends, Evert Jan, van Asselt, Sam, Langewen, Peter B.

Journal:

Journal of Physical Chemistry

Année:

1995

Langue:

english

Fichier:

PDF, 1.07 MB

english, 1995

13

Hydroxylation Catalysis by Mononuclear and Dinuclear Iron Oxo Catalysts: a Methane Monooxygenase Model System versus the Fenton Reagent Fe IV O(H 2 O) 52+

Gopakumar, G., Belanzoni, Paola, Baerends, Evert Jan

Journal:

Inorganic Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 636 KB

english, 2012

14

Cu(bipy) 2+ /TEMPO-Catalyzed Oxidation of Alcohols: Radical or Nonradical Mechanism?

Belanzoni, Paola, Michel, Carine, Baerends, Evert Jan

Journal:

Inorganic Chemistry

Année:

2011

Langue:

english

Fichier:

PDF, 544 KB

english, 2011

15

Activation of the C−H Bond by Electrophilic Attack: Theoretical Study of the Reaction Mechanism of the Aerobic Oxidation of Alcohols to Aldehydes by the Cu(bipy) 2+ /2,2,6,6-Tetramethylpiperidinyl-1-oxy Cocatalyst System

Michel, Carine, Belanzoni, Paola, Gamez, Patrick, Reedijk, Jan, Baerends, Evert Jan

Journal:

Inorganic Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 1.03 MB

english, 2009

16

On the dual deuterium/deuteron nature of D charge distribution in the Ti host matrix: A DFT analysis

Giorgi, Giacomo, Belanzoni, Paola, Asami, Takayoshi, Yamashita, Koichi

Journal:

International Journal of Hydrogen Energy

Année:

2013

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2013

17

An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes

Ciancaleoni, Gianluca, Rampino, Sergio, Zuccaccia, Daniele, Tarantelli, Francesco, Belanzoni, Paola, Belpassi, Leonardo

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 1.63 MB

english, 2014

18

Oligomerization of the PH 3 CuC⋮CCuPH 3 Acetylide toward the Formation of (PH 3 CuC) n ( n = 4, 6, 8) Metal Carbides: A Theoretical Study Based on Density Functional Theory

Belanzoni, Paola, Fantacci, Simona, Re, Nazzareno, Rosi, Marzio, Sgamellotti, Antonio, Floriani, Carlo

Journal:

Inorganic Chemistry

Année:

1997

Langue:

english

Fichier:

PDF, 230 KB

english, 1997

19

Unexpected Anion Effect in the Alkoxylation of Alkynes Catalyzed by N-Heterocyclic Carbene (NHC) Cationic Gold Complexes

Biasiolo, Luca, Trinchillo, Marina, Belanzoni, Paola, Belpassi, Leonardo, Busico, Vincenzo, Ciancaleoni, Gianluca, D'Amora, Angela, Macchioni, Alceo, Tarantelli, Francesco, Zuccaccia, Daniele

Journal:

Chemistry - A European Journal

Année:

2014

Langue:

english

Fichier:

PDF, 434 KB

english, 2014

20

Electronic Structure, Heisenberg Coupling Constants, and Metal−Metal Bond in Dimeric Iron(II) Organometallics with the Metal Centers at Variable Distances: A Density Functional Approach

Belanzoni, Paola, Re, Nazzareno, Rosi, Marzio, Sgamellotti, Antonio, Baerends, Evert Jan, Floriani, Carlo

Journal:

Inorganic Chemistry

Année:

1996

Langue:

english

Fichier:

PDF, 375 KB

english, 1996

21

Changes in the Interaction Mode of Bridging “C 2 ” Units According to Transition Metal Parameters: A Theoretical Approach

Belanzoni, Paola, Re, Nazzareno, Rosi, Marzio, Sgamellotti, Antonio, Floriani, Carlo

Journal:

Organometallics

Année:

1996

Langue:

english

Fichier:

PDF, 241 KB

english, 1996

22

Oligomerization of Early Transition Metal {M(OH) 3 } 2 (μ-C 2 ) Acetylides toward the Formation of [(OH) 3 MC] n ( n = 4, 6) Metalla Carbides: A Theoretical Study by Density Functional Theory

Belanzoni, Paola, Sgamellotti, Antonio, Re, Nazzareno, Floriani, Carlo

Journal:

Inorganic Chemistry

Année:

2000

Langue:

english

Fichier:

PDF, 80 KB

english, 2000

23

Density Functional Study of Magnetic Coupling Parameters: F and H Hyperfine Splitting Constants for the Prototype Inorganic (d 1 ) and Organic (p 1 ) Radicals TiF 3 and CH 3

Belanzoni, Paola, Baerends, Evert Jan, Gribnau, Michiel

Journal:

Journal of Physical Chemistry A

Année:

1999

Langue:

english

Fichier:

PDF, 119 KB

english, 1999

24

O 2 Activation in a Dinuclear Fe(II)/EDTA Complex: Spin Surface Crossing As a Route to Highly Reactive Fe(IV)oxo Species †

Belanzoni, Paola, Bernasconi, Leonardo, Baerends, Evert Jan

Journal:

Journal of Physical Chemistry A

Année:

2009

Langue:

english

Fichier:

PDF, 3.14 MB

english, 2009

25

Stepwise Hapticity Changes in Sequential One-Electron Redox Reactions of Indenyl-Molybdenum Complexes: Combined Electrochemical, ESR, X-ray, and Theoretical Studies

Stoll, Michael E., Belanzoni, Paola, Calhorda, Maria J., Drew, Michael G. B., Félix, Vitor, Geiger, William E., Gamelas, Carla A., Gonçalves, Isabel S., Romão, Carlos C., Veiros, Luís F.

Journal:

Journal of the American Chemical Society

Année:

2001

Langue:

english

Fichier:

PDF, 204 KB

english, 2001

26

Electronic communication between carbon chain bridged metals: a theoretical approach. Even Chains

Belanzoni, Paola, Re, Nazzareno, Sgamellotti, Antonio, Floriani, Carlo

Journal:

Journal of the Chemical Society Dalton Transactions

Année:

1998

Langue:

english

Fichier:

PDF, 214 KB

english, 1998

27

Interaction mode of bridging ‘C2’ units in dinuclear complexes of late transition metals in low oxidation states: a theoretical approach †

Belanzoni, Paola, Re, Nazzareno, Sgamellotti, Antonio, Floriani, Carlo

Journal:

Journal of the Chemical Society Dalton Transactions

Année:

1997

Langue:

english

Fichier:

PDF, 177 KB

english, 1997

28

A theoretical analysis of the fundamental stepwise six-electron oxidation of porphyrinogen to porphyrins: the energetics of porphodimethene and artificial porphyrin intermediates †

Belanzoni, Paola, Rosi, Marzio, Sgamellotti, Antonio, Bonomo, Lucia, Floriani, Carlo

Journal:

Journal of the Chemical Society Dalton Transactions

Année:

2001

Langue:

english

Fichier:

PDF, 167 KB

english, 2001

29

An abiotic analogue of the diiron(iv)oxo “diamond core” of soluble methane monooxygenase generated by direct activation of O2 in aqueous Fe(ii)/EDTA solutions: thermodynamics and electronic structure

Bernasconi, Leonardo, Belanzoni, Paola, Baerends, Evert Jan

Journal:

Physical Chemistry Chemical Physics

Année:

2011

Langue:

english

Fichier:

PDF, 1.98 MB

english, 2011

30

An evaluation of the density functional approach in the zero order regular approximation for relativistic effects: Magnetic interactions in small metal compounds

Belanzoni, Paola, van Lenthe, Erik, Baerends, Evert Jan

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 356 KB

english, 2001

31

The uranyl ion revisited: the electric field gradient at U as a probe of environmental effects

Belanzoni * †, Paola, Jan Baerends, Evert, Van Lenthe, Erik

Journal:

Molecular Physics

Année:

2005

Langue:

english

Fichier:

PDF, 333 KB

english, 2005

32

Counterion Effect in the Reaction Mechanism of NHC Gold(I)-Catalyzed Alkoxylation of Alkynes: Computational Insight into Experiment

Ciancaleoni, Gianluca, Belpassi, Leonardo, Zuccaccia, Daniele, Tarantelli, Francesco, Belanzoni, Paola

Journal:

Année:

2015

Langue:

english

Fichier:

PDF, 4.76 MB

english, 2015

33

Anomalous ligand effect in gold( i )-catalyzed intramolecular hydroamination of alkynes

Gaggioli, Carlo Alberto, Ciancaleoni, Gianluca, Biasiolo, Luca, Bistoni, Giovanni, Zuccaccia, Daniele, Belpassi, Leonardo, Belanzoni, Paola, Tarantelli, Francesco

Journal:

Chemical Communications

Année:

2015

Langue:

english

Fichier:

PDF, 1.05 MB

english, 2015

34

Extensive Experimental and Computational Study of Counterion Effect in the Reaction Mechanism of NHC-Gold(I)-Catalyzed Alkoxylation of Alkynes

Trinchillo, Marina, Belanzoni, Paola, Belpassi, Leonardo, Biasiolo, Luca, Busico, Vincenzo, D’Amora, Angela, D’Amore, Lorenzo, Del Zotto, Alessandro, Tarantelli, Francesco, Tuzi, Angela, Zuccaccia, Da

Journal:

Organometallics

Année:

2016

Langue:

english

Fichier:

PDF, 4.57 MB

english, 2016

35

π Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis

Bistoni, Giovanni, Belanzoni, Paola, Belpassi, Leonardo, Tarantelli, Francesco

Journal:

Journal of Physical Chemistry A

Année:

2016

Langue:

english

Fichier:

PDF, 1.21 MB

english, 2016

36

Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold(I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect

Gaggioli, Carlo Alberto, Ciancaleoni, Gianluca, Zuccaccia, Daniele, Bistoni, Giovanni, Belpassi, Leonardo, Tarantelli, Francesco, Belanzoni, Paola

Journal:

Organometallics

Année:

2016

Langue:

english

Fichier:

PDF, 3.76 MB

english, 2016

37

Dioxygen insertion into the gold( i )–hydride bond: spin orbit coupling effects in the spotlight for oxidative addition

Gaggioli, Carlo Alberto, Belpassi, Leonardo, Tarantelli, Francesco, Zuccaccia, Daniele, Harvey, Jeremy N., Belanzoni, Paola

Journal:

Chemical Science

Année:

2016

Langue:

english

Fichier:

PDF, 490 KB

english, 2016

38

Solvent-, Silver-, and Acid-free NHC-Au-X Catalyzed Hydration of Alkynes. The Pivotal Role of the Counterion

Gatto, Mattia, Belanzoni, Paola, Belpassi, Leonardo, Biasiolo, Luca, Del Zotto, Alessandro, Tarantelli, Francesco, Zuccaccia, Daniele

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2016

39

The gold( iii )–CO bond: a missing piece in the gold carbonyl complex landscape

Gaggioli, Carlo Alberto, Belpassi, Leonardo, Tarantelli, Francesco, Belanzoni, Paola

Journal:

Chemical Communications

Année:

2017

Langue:

english

Fichier:

PDF, 968 KB

english, 2017

40

Modulating the bonding properties of N-heterocyclic carbenes (NHCs): a systematic charge-displacement analysis

Belanzoni, Paola, Gaggioli, Carlo Alberto, Bistoni, Giovanni, Ciancaleoni, Gianluca, Tarantelli, Francesco, Belpassi, Leonardo

Journal:

Chemistry - A European Journal

Année:

2017

Langue:

english

Fichier:

PDF, 2.00 MB

english, 2017

41

Catalytic oxidation of water with high-spin iron(IV)-oxo species: The role of the water solvent

Bernasconi, Leonardo, Kazaryan, Andranik, Belanzoni, Paola, Baerends, Evert Jan

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 978 KB

english, 2017

42

Unraveling the Anion/Ligand Interplay in the Reaction Mechanism of Gold(I)-Catalyzed Alkoxylation of Alkynes

D’Amore, Lorenzo, Ciancaleoni, Gianluca, Belpassi, Leonardo, Tarantelli, Francesco, Zuccaccia, Daniele, Belanzoni, Paola

Journal:

Organometallics

Année:

2017

Langue:

english

Fichier:

PDF, 4.40 MB

english, 2017

43

Ligand effect on the oxidative addition of dioxygen to gold(I)–hydride complexes

Gaggioli, Carlo Alberto, Belpassi, Leonardo, Tarantelli, Francesco, Harvey, Jeremy, Belanzoni, Paola

Journal:

Dalton Transactions

Année:

2017

Langue:

english

Fichier:

PDF, 2.74 MB

english, 2017

44

Spin-forbidden reactions: adiabatic transition states using spin-orbit coupled density functional theory

Belanzoni, Paola, Gaggioli, Carlo Alberto, Belpassi, Leonardo, Tarantelli, Francesco, Harvey, Jeremy

Journal:

Chemistry - A European Journal

Année:

2017

Langue:

english

Fichier:

PDF, 1.66 MB

english, 2017

45

Understanding the catalase-like activity of a bio-inspired manganese(II) complex with a pentadentate NSNSN ligand framework. A computational insight into the mechanism.

Merlini, Maria Letizia, Britovsek, George J.P., Swart, Marcel, Belanzoni, Paola

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 2.11 MB

english, 2018

46

Frontispiece: Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory

Gaggioli, Carlo Alberto, Belpassi, Leonardo, Tarantelli, Francesco, Harvey, Jeremy N., Belanzoni, Paola

Journal:

Chemistry - A European Journal

Année:

2018

Fichier:

PDF, 491 KB

2018

47

Ligand Effect on Bonding in Gold(III) Carbonyl Complexes

Sorbelli, Diego, Belpassi, Leonardo, Tarantelli, Francesco, Belanzoni, Paola

Journal:

Inorganic Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 3.68 MB

english, 2018

48

Alkyne Activation with Gold(III) Complexes: A Quantitative Assessment of the Ligand Effect by Charge-Displacement Analysis

Gregori, Luca, Sorbelli, Diego, Belpassi, Leonardo, Tarantelli, Francesco, Belanzoni, Paola

Journal:

Inorganic Chemistry

Année:

2019

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2019

49

Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects

Sorbelli, Diego, Nunes dos Santos Comprido, Laura, Knizia, Gerald, Hashmi, A. Stephen K., Belpassi, Leonardo, Belanzoni, Paola, Klein, Johannes E. M. N.

Journal:

Année:

2019

Langue:

english

Fichier:

PDF, 1.39 MB

english, 2019

50

Cover Feature: Cationic Gold(I) Diarylallenylidene Complexes: Bonding Features and Ligand Effects (ChemPhysChem 13/2019)

Sorbelli, Diego, Nunes dos Santos Comprido, Laura, Knizia, Gerald, Hashmi, A. Stephen K., Belpassi, Leonardo, Belanzoni, Paola, Klein, Johannes E. M. N.

Journal:

Année:

2019

Fichier:

PDF, 905 KB

2019