Lista de obras -

A Computational Mechanistic Investigation of Reduction of Gold(III) Complexes by the Amino Acid Glycine: A New Variant for Amine Oxidation.

artículo científico publicado en 2018

A Mechanistic Investigation of the Gold(III)-Catalyzed Hydrofurylation of C-C Multiple Bonds.

artículo científico publicado en 2016

A comparison of N2 cleavage in Schrock's Mo[N3N] and Laplaza-Cummins' Mo[N(R)Ar]3 systems

artículo científico publicado en 2009

A mechanistic study on the oxidation of hydrazides: application to the tuberculosis drug isoniazid.

artículo científico publicado en 2008

A molecular orbital rationalization of ligand effects in N2 activation

scientific article published on 01 January 2008

A quantitative investigation of the transannular amine-ketone (N...C=O) interaction in medium-sized heterocycles

artículo científico publicado en 1997

Achieving C-N bond cleavage in dinuclear metal cyanide complexes.

artículo científico publicado en 2011

Activation and cleavage of the N-N bond in side-on bound [L₂M-NN-ML₂] (L = NH₂, NMe₂, N(i)Pr₂, C₅H₅, C₅Me₄H) dinitrogen complexes of transition metals from groups 4 through 9.

artículo científico publicado en 2010

Activation and cleavage of the N-O bond in dinuclear mixed-metal nitrosyl systems and comparative analysis of carbon monoxide, dinitrogen, and nitric oxide activation.

artículo científico publicado en 2008

Associative versus dissociative binding of CO to 4d transition metal trimers: A density functional study

artículo científico publicado en 2008

Basicity of nucleophilic carbenes in aqueous and nonaqueous solvents-theoretical predictions.

artículo científico publicado en 2004

Breaking Chemistry's Strongest Bond: Can Three-Coordinate [M{N(R)Ar}3] Complexes Cleave Carbon Monoxide?

artículo científico publicado en 2007

Chemical kinetics of a bipalladium complex.

artículo científico publicado en 2013

Competing Rearrangements of Ammonium Ylides: A Quantum Theoretical Study

artículo científico publicado en 1996

Computational study of C(sp3)-O bond formation at a PdIV centre

artículo científico publicado en 2017

Connecting Binuclear Pd(III) and Mononuclear Pd(IV) Chemistry by Pd–Pd Bond Cleavage

scientific article published on 17 July 2012

Cu-catalyzed fluorination of diaryliodonium salts with KF.

artículo científico publicado en 2013

Decarboxylative-Coupling of Allyl Acetate Catalyzed by Group 10 Organometallics, [(phen)M(CH3)]+

article

Density functional theory studies on the oxidation of 5'-dGMP and 5'-dAMP by a platinum(IV) complex.

artículo científico publicado en 2012

Density functional theory study on the mechanism of the reductive cleavage of CO2 by a bis-beta-diketoiminatediiron dinitrogen complex

artículo científico publicado en 2010

Different Selectivities in the Insertions into C(sp2 )-H Bonds: Benzofulvenes by Dual Gold Catalysis Competition Experiments

artículo científico publicado en 2018

Dimethylcuprate undergoes a dyotropic rearrangement.

artículo científico publicado en 2010

Dinitrogen activation by Fryzuk's [Nb(P(2)N(2))] complex and comparison with the Laplaza-Cummins [Mo{N(R)Ar}(3)] and Schrock [Mo(N(3)N)] systems.

artículo científico publicado en 2009

Dinitrogen metal complexes with a strongly activated N-N bond: a computational investigation of [(Cy2N)3Nb-(μ-NN)-Nb(NCy2)3] and related [Nb-(μ-NN)-Nb] systems

Dual Gold-Catalyzed Cycloaromatization of Unconjugated (E)-Enediynes

scientific article published on 17 January 2019

Experimental and Theoretical Investigation into the Gold-Catalyzed Reactivity of Cyclopropenylmethyl Acetates ⬇️

artículo científico publicado el 5 de noviembre de 2010

Formation of ethane from mono-methyl palladium(II) complexes.

artículo científico publicado en 2014

Investigating CN- cleavage by three-coordinate M[N(R)Ar]3 complexes

scientific article published on 01 January 2008

Ligand design for α 1 adrenoceptor subtype selective antagonists

artículo científico publicado en 2000

Ligand effects in bimetallic high oxidation state palladium systems

artículo científico publicado en 2010

Ligand rotation in [Ar(R)N]3M-N2-M'[N(R)Ar]3(M, M' = MoIII, NbIII; R = iPr and tBu) dimers

artículo científico publicado en 2005

Mechanistic Investigations of Cu-Catalyzed Fluorination of Diaryliodonium Salts: Elaborating the Cu(I)/Cu(III) Manifold in Copper Catalysis

artículo científico publicado en 2014

Mechanistic investigation of the oxidation of hydrazides: implications for the activation of the TB drug isoniazid

scientific article published on 01 January 2013

Mechanistic studies of ligand fluxionality in [M(eta(5)-Cp)(eta(1)-Cp)(L)2]n

scientific article published on 01 March 2009

NO2 bond cleavage by MoL3 complexes

artículo científico publicado en 2014

Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods

artículo científico publicado en 2005

Nucleophilic acyl substitution of acyl diimides.

artículo científico publicado en 2009

On the selective cleavage of nitrous oxide by metal-amide complexes.

artículo científico publicado en 2014

On the unprecedented level of dinitrogen activation in the calix[4]arene complex of Nb(III)

artículo científico publicado en 2011

Optimizing small molecule activation and cleavage in three-coordinate M[N(R)Ar]3 complexes

artículo científico publicado en 2006

Organoactinides promote the dimerization of aldehydes: scope, kinetics, thermodynamics, and calculation studies.

artículo científico publicado en 2011

Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides

artículo científico publicado en 2011

Oxidative addition of the imidazolium cation to zerovalent Ni, Pd, and Pt: a combined density functional and experimental study.

artículo científico publicado en 2001

Phosphine and solvent effects on oxidative addition of CH3Br to Pd(PR3) and Pd(PR3)2 complexes

article

Rationalizing the different products in the reaction of N2 with three-coordinate MoL3 complexes.

artículo científico publicado en 2007

Reaction of H2 with a Binuclear Zirconium Dinitrogen Complex - Evaluation of Theoretical Models and Hybrid Approaches

artículo científico publicado en 2006

Reactivity of CO2 towards Mo[N(R)Ph]3

artículo científico publicado en 2009

Reduction of a Chelating Bis(NHC) Palladium(II) Complex to [{μ-bis(NHC)}2Pd2H]+: A Terminal Hydride in a Binuclear Palladium(I) Species Formed under Catalytically Relevant Conditions

artículo científico publicado en 2010

Reduction of a platinum(iv) prodrug model by sulfur containing biological reductants: computational mechanistic elucidation

scientific article published on 01 September 2018

Scission of carbon monoxide using TaR3, R=(N(tBu)Ph) or OSi(tBu)3: a DFT investigation.

artículo científico publicado en 2010

Subtle balance of ligand steric effects in Stille transmetalation.

artículo científico publicado en 2009

Sulfur dioxide activation: a theoretical investigation into dual S═O bond cleavage by three-coordinate molybdenum(III) complexes.

artículo científico publicado en 2015

Synthesis of N-heterocyclic carbene palladium(II) bis-phosphine complexes and their decomposition in the presence of aryl halides

artículo científico publicado en 2007

The influence of N-substitution on the reductive elimination behaviour of hydrocarbyl-palladium-carbene complexes--a DFT study

artículo científico publicado en 2006

The influence of peripheral ligand bulk on nitrogen activation by three-coordinate molybdenum complexes--a theoretical study using the ONIOM method

artículo científico publicado en 2009

Theoretical approaches to estimating homolytic bond dissociation energies of organocopper and organosilver compounds

scientific article published on 27 August 2012

Theoretical investigation into the mechanism of 3'-dGMP oxidation by [Pt(IV)Cl4(dach)]

scientific article published on 27 December 2012

Theoretical investigation into the mechanism of Au(I)-catalyzed reaction of alcohols with 1,5 enynes

scientific article published on 02 October 2012

Theoretical investigation into the mechanism of reductive elimination from bimetallic palladium complexes

artículo científico publicado en 2011

Theoretical study of the mechanism for the sequential N-O and N-N bond cleavage within N2O adducts of N-heterocyclic carbenes by a vanadium(iii) complex.

artículo científico publicado en 2015

Titanium-mediated rearrangement of cyclopropenylmethyl acetates to (E)-halodienes ⬇️

artículo científico publicado el 15 de marzo de 2011

Tuning the Laplaza-Cummins 3-coordinate M[N(R)Ph]3 catalyst to activate and cleave CO2.

artículo científico publicado en 2011

Two Spin-State Reactivity in the Activation and Cleavage of CO2 by [ReO2](.).

artículo científico publicado en 2016

Lista de obras de

A Computational Mechanistic Investigation of Reduction of Gold(III) Complexes by the Amino Acid Glycine: A New Variant for Amine Oxidation.

A Mechanistic Investigation of the Gold(III)-Catalyzed Hydrofurylation of C-C Multiple Bonds.

A comparison of N2 cleavage in Schrock's Mo[N3N] and Laplaza-Cummins' Mo[N(R)Ar]3 systems

A mechanistic study on the oxidation of hydrazides: application to the tuberculosis drug isoniazid.

A molecular orbital rationalization of ligand effects in N2 activation

A quantitative investigation of the transannular amine-ketone (N...C=O) interaction in medium-sized heterocycles

Achieving C-N bond cleavage in dinuclear metal cyanide complexes.

Activation and cleavage of the N-N bond in side-on bound [L₂M-NN-ML₂] (L = NH₂, NMe₂, N(i)Pr₂, C₅H₅, C₅Me₄H) dinitrogen complexes of transition metals from groups 4 through 9.

Activation and cleavage of the N-O bond in dinuclear mixed-metal nitrosyl systems and comparative analysis of carbon monoxide, dinitrogen, and nitric oxide activation.

Associative versus dissociative binding of CO to 4d transition metal trimers: A density functional study

Basicity of nucleophilic carbenes in aqueous and nonaqueous solvents-theoretical predictions.

Breaking Chemistry's Strongest Bond: Can Three-Coordinate [M{N(R)Ar}3] Complexes Cleave Carbon Monoxide?

Chemical kinetics of a bipalladium complex.

Competing Rearrangements of Ammonium Ylides: A Quantum Theoretical Study

Computational study of C(sp3)-O bond formation at a PdIV centre

Connecting Binuclear Pd(III) and Mononuclear Pd(IV) Chemistry by Pd–Pd Bond Cleavage

Cu-catalyzed fluorination of diaryliodonium salts with KF.

Decarboxylative-Coupling of Allyl Acetate Catalyzed by Group 10 Organometallics, [(phen)M(CH3)]+

Density functional theory studies on the oxidation of 5'-dGMP and 5'-dAMP by a platinum(IV) complex.

Density functional theory study on the mechanism of the reductive cleavage of CO2 by a bis-beta-diketoiminatediiron dinitrogen complex

Different Selectivities in the Insertions into C(sp2 )-H Bonds: Benzofulvenes by Dual Gold Catalysis Competition Experiments

Dimethylcuprate undergoes a dyotropic rearrangement.

Dinitrogen activation by Fryzuk's [Nb(P(2)N(2))] complex and comparison with the Laplaza-Cummins [Mo{N(R)Ar}(3)] and Schrock [Mo(N(3)N)] systems.

Dinitrogen metal complexes with a strongly activated N-N bond: a computational investigation of [(Cy2N)3Nb-(μ-NN)-Nb(NCy2)3] and related [Nb-(μ-NN)-Nb] systems

Dual Gold-Catalyzed Cycloaromatization of Unconjugated (E)-Enediynes

Experimental and Theoretical Investigation into the Gold-Catalyzed Reactivity of Cyclopropenylmethyl Acetates ⬇️

Formation of ethane from mono-methyl palladium(II) complexes.

Investigating CN- cleavage by three-coordinate M[N(R)Ar]3 complexes

Ligand design for α 1 adrenoceptor subtype selective antagonists

Ligand effects in bimetallic high oxidation state palladium systems

Ligand rotation in [Ar(R)N]3M-N2-M'[N(R)Ar]3(M, M' = MoIII, NbIII; R = iPr and tBu) dimers

Mechanistic Investigations of Cu-Catalyzed Fluorination of Diaryliodonium Salts: Elaborating the Cu(I)/Cu(III) Manifold in Copper Catalysis

Mechanistic investigation of the oxidation of hydrazides: implications for the activation of the TB drug isoniazid

Mechanistic studies of ligand fluxionality in [M(eta(5)-Cp)(eta(1)-Cp)(L)2]n

NO2 bond cleavage by MoL3 complexes

Nitrogen activation via three-coordinate molybdenum complexes: comparison of density functional theory performance with wave function based methods

Nucleophilic acyl substitution of acyl diimides.

On the selective cleavage of nitrous oxide by metal-amide complexes.

On the unprecedented level of dinitrogen activation in the calix[4]arene complex of Nb(III)

Optimizing small molecule activation and cleavage in three-coordinate M[N(R)Ar]3 complexes

Organoactinides promote the dimerization of aldehydes: scope, kinetics, thermodynamics, and calculation studies.

Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides

Oxidative addition of the imidazolium cation to zerovalent Ni, Pd, and Pt: a combined density functional and experimental study.

Phosphine and solvent effects on oxidative addition of CH3Br to Pd(PR3) and Pd(PR3)2 complexes

Rationalizing the different products in the reaction of N2 with three-coordinate MoL3 complexes.

Reaction of H2 with a Binuclear Zirconium Dinitrogen Complex - Evaluation of Theoretical Models and Hybrid Approaches

Reactivity of CO2 towards Mo[N(R)Ph]3

Reduction of a Chelating Bis(NHC) Palladium(II) Complex to [{μ-bis(NHC)}2Pd2H]+: A Terminal Hydride in a Binuclear Palladium(I) Species Formed under Catalytically Relevant Conditions

Reduction of a platinum(iv) prodrug model by sulfur containing biological reductants: computational mechanistic elucidation

Scission of carbon monoxide using TaR3, R=(N(tBu)Ph) or OSi(tBu)3: a DFT investigation.

Subtle balance of ligand steric effects in Stille transmetalation.

Sulfur dioxide activation: a theoretical investigation into dual S═O bond cleavage by three-coordinate molybdenum(III) complexes.

Synthesis of N-heterocyclic carbene palladium(II) bis-phosphine complexes and their decomposition in the presence of aryl halides

The influence of N-substitution on the reductive elimination behaviour of hydrocarbyl-palladium-carbene complexes--a DFT study

The influence of peripheral ligand bulk on nitrogen activation by three-coordinate molybdenum complexes--a theoretical study using the ONIOM method

Theoretical approaches to estimating homolytic bond dissociation energies of organocopper and organosilver compounds

Theoretical investigation into the mechanism of 3'-dGMP oxidation by [Pt(IV)Cl4(dach)]

Theoretical investigation into the mechanism of Au(I)-catalyzed reaction of alcohols with 1,5 enynes

Theoretical investigation into the mechanism of reductive elimination from bimetallic palladium complexes

Theoretical study of the mechanism for the sequential N-O and N-N bond cleavage within N2O adducts of N-heterocyclic carbenes by a vanadium(iii) complex.

Titanium-mediated rearrangement of cyclopropenylmethyl acetates to (E)-halodienes ⬇️

Tuning the Laplaza-Cummins 3-coordinate M[N(R)Ph]3 catalyst to activate and cleave CO2.

Two Spin-State Reactivity in the Activation and Cleavage of CO2 by [ReO2](.).