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Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes

Journal of chemical theory and computation, 2014-01, Vol.10 (1), p.243-251

2014

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New perspectives in organolanthanide chemistry from redox to bond metathesis: insights from theory

Chemical Society reviews, 2016-01, Vol.45 (9), p.2516-2543

2016

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Carbon Monoxide Activation via O-Bound CO Using Decamethylscandocinium–Hydridoborate Ion Pairs

Journal of the American Chemical Society, 2012-07, Vol.134 (26), p.10843-10851

2012

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A Theoretical Outlook on the Stereoselectivity Origins of Isoselective Zirconocene Propylene Polymerization Catalysts

Chemistry : a European journal, 2018-07, Vol.24 (42), p.10784-10792

2018

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Cleavage of Carbon Monoxide Promoted by a Dinuclear Tantalum Tetrahydride Complex

Organometallics, 2012-12, Vol.31 (24), p.8516-8524

2012

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Reduction of Carbon Dioxide Promoted by a Dinuclear Tantalum Tetrahydride Complex

Inorganic chemistry, 2013-02, Vol.52 (4), p.1685-1687

2013

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Are 5f Electrons Really Active in Organoactinide Reactivity? Some Insights from DFT Studies

Chemphyschem, 2010-04, Vol.11 (5), p.990-994

2010

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(C5Me5)(2)Y(mu-H)(mu-CH2C5Me4)Y(C5Me5) as a reservoir of electrons for the reduction of PhSSPh and CO2: A theoretical study

Journal of organometallic chemistry, 2018-02, Vol.857, p.80-87

2018

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(C5Me5)2Y(μ-H)(μ-CH2C5Me4)Y(C5Me5) as a reservoir of electrons for the reduction of PhSSPh and CO2: A theoretical study

Journal of organometallic chemistry, 2018-02, Vol.857, p.80-87

2018

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Insight into the Reaction Mechanisms of (MeC5H4)3U with Isoelectronic Heteroallenes CS2, COS, PhN3, and PhNCO by DFT Studies: A Unique Pathway that Involves Bimetallic Complexes

Chemistry : a European journal, 2012-05, Vol.18 (21), p.6610-6615

2012

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Formation of a Bridging Phosphinidene Thorium Complex

Journal of the American Chemical Society, 2015-12, Vol.137 (47), p.14846-14849

2015

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Formation of Methane versus Benzene in the Reactions of (C5Me5)(2)Th(CH3)(2) with [CH3PPh3]X (X=Cl, Br, I) Yielding Thorium-Carbene or Thorium-Ylide Complexes

Angewandte Chemie International Edition, 2017-10, Vol.56 (42), p.12925-12929

2017

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Insight into the Reaction Mechanisms of (MeC 5 H 4 ) 3 U with Isoelectronic Heteroallenes CS 2 , COS, PhN 3 , and PhNCO by DFT Studies: A Unique Pathway that Involves Bimetallic Complexes

Chemistry : a European journal, 2012-05, Vol.18 (21), p.6610-6615

2012

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Insight into the Reaction Mechanisms of (MeC sub(5)H sub(4)) sub(3)U with Isoelectronic Heteroallenes CS sub(2), COS, PhN sub(3), and PhNCO by DFT Studies: A Unique Pathway that Involves Bimetallic Complexes

Chemistry : a European journal, 2012-05, Vol.18 (21), p.6610-6615

2012

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Theoretical investigation of the reactivity of bispentamethylcyclopentadienyl uranium(IV) bisthiolate complexes with the heteroallene molecules CS2 and CO2

Journal of organometallic chemistry, 2019-11, Vol.901, p.120947, Article 120947

2019

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Formation of Methane versus Benzene in the Reactions of (C5Me5)2Th(CH3)2 with [CH3PPh3]X (X=Cl, Br, I) Yielding Thorium‐Carbene or Thorium‐Ylide Complexes

Angewandte Chemie (International ed.), 2017-10, Vol.56 (42), p.12925-12929

International ed. in English, 2017

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Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex

Chemistry : a European journal, 2016-12, Vol.22 (50), p.17976-17979

2016

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Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes

ACS catalysis, 2015-01, Vol.5 (1), p.416-425

2015

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Reductive Disproportionation of CO2 with Bulky Divalent Samarium Complexes

Organometallics, 2017-12, Vol.36 (23), p.4660-4668

2017

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Dinitrogen functionalization at a ditantalum center. Balancing N2 displacement and N2 functionalization in the reaction of coordinated N2 with CS2Electronic supplementary information (ESI) available: Text, figures, and tables, and giving full experimental procedures, representative NMR spectra, and computational data. See DOI: 10.1039/c8dt01615a

2018-06

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Formation of a Uranium Trithiocarbonate Complex via the Nucleophilic Addition of a Sulfide-Bridged Uranium Complex to CS 2

Inorganic chemistry, 2012-01, Vol.51 (2), p.781-783

2012

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A DFT study of the reactivity of actinidocenes (U, Np and Pu) with pyridine and pyridine N-oxide derivatives

Dalton transactions : an international journal of inorganic chemistry, 2010-01, Vol.39 (29), p.6682-6692

2010

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Carbonate Formation from CO2 via Oxo versus Oxalate Pathway: Theoretical Investigations into the Mechanism of Uranium-Mediated Carbonate Formation

Organometallics, 2010-11, Vol.29 (21), p.5504-5510

2010

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Computational Insight into 103 Rh Chemical Shift–Structure Correlations in Rhodium Bis(phosphine) Complexes

Organometallics, 2013-11, Vol.32 (21), p.6437-6444

2013

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Formation of a Uranium Trithiocarbonate Complex via the Nucleophilic Addition of a Sulfide-Bridged Uranium Complex to CS2

Inorganic chemistry, 2012-01, Vol.51 (2), p.781-783

2012

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Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes

New perspectives in organolanthanide chemistry from redox to bond metathesis: insights from theory

Carbon Monoxide Activation via O-Bound CO Using Decamethylscandocinium–Hydridoborate Ion Pairs

A Theoretical Outlook on the Stereoselectivity Origins of Isoselective Zirconocene Propylene Polymerization Catalysts

Cleavage of Carbon Monoxide Promoted by a Dinuclear Tantalum Tetrahydride Complex

Reduction of Carbon Dioxide Promoted by a Dinuclear Tantalum Tetrahydride Complex

Are 5f Electrons Really Active in Organoactinide Reactivity? Some Insights from DFT Studies

(C5Me5)(2)Y(mu-H)(mu-CH2C5Me4)Y(C5Me5) as a reservoir of electrons for the reduction of PhSSPh and CO2: A theoretical study

(C5Me5)2Y(μ-H)(μ-CH2C5Me4)Y(C5Me5) as a reservoir of electrons for the reduction of PhSSPh and CO2: A theoretical study

Insight into the Reaction Mechanisms of (MeC5H4)3U with Isoelectronic Heteroallenes CS2, COS, PhN3, and PhNCO by DFT Studies: A Unique Pathway that Involves Bimetallic Complexes

Formation of a Bridging Phosphinidene Thorium Complex

Formation of Methane versus Benzene in the Reactions of (C5Me5)(2)Th(CH3)(2) with [CH3PPh3]X (X=Cl, Br, I) Yielding Thorium-Carbene or Thorium-Ylide Complexes

Insight into the Reaction Mechanisms of (MeC 5 H 4 ) 3 U with Isoelectronic Heteroallenes CS 2 , COS, PhN 3 , and PhNCO by DFT Studies: A Unique Pathway that Involves Bimetallic Complexes

Insight into the Reaction Mechanisms of (MeC sub(5)H sub(4)) sub(3)U with Isoelectronic Heteroallenes CS sub(2), COS, PhN sub(3), and PhNCO by DFT Studies: A Unique Pathway that Involves Bimetallic Complexes

Theoretical investigation of the reactivity of bispentamethylcyclopentadienyl uranium(IV) bisthiolate complexes with the heteroallene molecules CS2 and CO2

Formation of Methane versus Benzene in the Reactions of (C5Me5)2Th(CH3)2 with [CH3PPh3]X (X=Cl, Br, I) Yielding Thorium‐Carbene or Thorium‐Ylide Complexes

Concomitant Carboxylate and Oxalate Formation From the Activation of CO2 by a Thorium(III) Complex

Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes

Reductive Disproportionation of CO2 with Bulky Divalent Samarium Complexes

Formation of a Uranium Trithiocarbonate Complex via the Nucleophilic Addition of a Sulfide-Bridged Uranium Complex to CS 2

A DFT study of the reactivity of actinidocenes (U, Np and Pu) with pyridine and pyridine N-oxide derivatives

Carbonate Formation from CO2 via Oxo versus Oxalate Pathway: Theoretical Investigations into the Mechanism of Uranium-Mediated Carbonate Formation

Computational Insight into 103 Rh Chemical Shift–Structure Correlations in Rhodium Bis(phosphine) Complexes

Formation of a Uranium Trithiocarbonate Complex via the Nucleophilic Addition of a Sulfide-Bridged Uranium Complex to CS2

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