List of works by Agustí Lledós

A Critical Analysis of the Cyclic and Open Alternatives of the Transmetalation Step in the Stille Cross-Coupling Reaction

scientific article published on 01 November 2006

A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin

scientific article published on 01 September 2006

A Measureable Equilibrium between Iridium Hydride Alkylidene and Iridium Hydride Alkene Isomers

scholarly article by Margarita Paneque et al published 12 July 2004 in Angewandte Chemie International Edition

A Novel Route to Multinuclear d8 Metal−Chalcogen Compounds with Nuclearity Control

A QM/MM study of the asymmetric dihydroxylation of terminal aliphatic n-alkenes with OsO4.(DHQD)2PYDZ: enantioselectivity as a function of chain length

scientific article published in January 2005

A competing, dual mechanism for catalytic direct benzene hydroxylation from combined experimental-DFT studies.

scientific article published on 5 October 2017

A computational study of the olefin epoxidation mechanism catalyzed by cyclopentadienyloxidomolybdenum(VI) complexes.

scientific article published in February 2010

A quantum mechanics/molecular mechanics study of the highly enantioselective addition of diethylzinc to benzaldehyde promoted by (R)-2-piperidino-1,1,2-triphenylethanol

scientific article published in November 2000

A stable, mononuclear, cationic Pt(III) complex stabilised by bulky N-heterocyclic carbenes.

scientific article published in February 2014

A versatile Ru catalyst for the asymmetric transfer hydrogenation of both aromatic and aliphatic sulfinylimines

scientific article published on 11 January 2012

Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory

Acid Activation in Phenyliodine Dicarboxylates: Direct Observation, Structures, and Implications.

scientific article published on 8 September 2016

Acid-base interaction between transition-metal hydrides: dihydrogen bonding and dihydrogen evolution

scientific article published on 29 December 2010

Activating a Peroxo Ligand for C-O Bond Formation

scientific article published on 16 January 2019

Aerobic intramolecular carbon-hydrogen bond oxidation promoted by Cu(I) complexes

scientific article published on 15 October 2020

An Artificial Heme Enzyme for Cyclopropanation Reactions

An Artificial Heme Enzyme for Cyclopropanation Reactions.

scientific article published on 2 May 2018

Aromatic C-F activation by complexes containing the {Pt2S2} core via nucleophilic substitution: a combined experimental and theoretical study.

scientific article published on 27 May 2009

Assessing protein-ligand docking for the binding of organometallic compounds to proteins

scientific article published on 28 October 2013

Azole Assisted C–H Bond Activation Promoted by an Osmium-Polyhydride: Discerning between N and NH

scientific article published on 5 May 2015

Basic ancillary ligands promote O-O bond formation in iridium-catalyzed water oxidation: a DFT study

scientific article published on 14 September 2011

Behavior of P-Pt and P-Pd bonds in phosphido complexes toward electrophilic fragments.

scientific article published in August 2009

Bonding in Elongated Dihydrogen Complexes. Theoretical Analysis of the Electron Density in [MLn(H···H)] Species

Bonding rearrangements in organometallic reactions: from orbitals to curly arrows

scientific article published on 17 October 2019

Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches.

scientific article published on 10 January 2018

Catalytic Regioselective Isomerization of 2,2-Disubstituted Oxetanes to Homoallylic Alcohols

scientific article published on 25 January 2020

Cationic Intermediates in the Pd-Catalyzed Negishi Coupling. Kinetic and Density Functional Theory Study of Alternative Transmetalation Pathways in the Me–Me Coupling of ZnMe2andtrans-[PdMeCl(PMePh2)2]

scientific article published on 08 August 2011

Chalcogen-chalcogen bonds in edge-sharing square-planar d8 complexes. Are they possible?

scientific article published on 01 June 2004

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

scientific article published on 20 March 2014

Characterization of a Paramagnetic, Mononuclear Pt(III)–Alkyl Complex Intermediate in Carbon–Halogen Bond Coupling Reactions

scientific article published on 11 September 2012

Chemical and Constitutional Influences in the Self-Assembly of Functional Supramolecular Hydrogen-Bonded Nanoscopic Fibres

scientific article published on 01 December 2006

Cobalt-catalyzed vinylation of aromatic halides using β-halostyrene: experimental and DFT studies

scientific article published on 22 May 2012

Computational Insights on an Artificial Imine Reductase Based on the Biotin–Streptavidin Technology

Computational insights on the possibility of tri-coordinated cisplatinated adducts with protein models

scientific article published on 28 September 2012

Computational perspective on Pd-catalyzed C-C cross-coupling reaction mechanisms.

scientific article published on 12 July 2013

Concerted and stepwise mechanisms in metal-free and metal-assisted [4+3] cycloadditions involving allyl cations.

scientific article published on October 2010

Coordination and Rupture of Methyl C(sp3)−H Bonds in Osmium−Polyhydride Complexes with δ Agostic Interaction

scientific article published in October 2007

Coordinatively unsaturated semisandwich complexes of ruthenium with phosphinoamine ligands and related species: a complex containing (R,R)-1,2-bis((diisopropylphosphino)amino)cyclohexane in a new coordination form kappa(3)P,P',N-eta(2)-P,N

scientific article published on 27 July 2007

Counteranion and Solvent Assistance in Ruthenium-Mediated Alkyne to Vinylidene Isomerizations

scientific article published on 08 July 2013

Crucial role of anions on the deprotonation of the cationic dihydrogen complex trans-[FeH(eta2-H2)(dppe)2]+

scientific article published on 28 April 2007

Csp3-F bond activation by nucleophilic attack of the {Pt2S2} core assisted by non-covalent interactions.

scientific article published on 29 April 2008

C−H Oxidative Addition of Bisimidazolium Salts to Iridium and Rhodium Complexes, and N-Heterocyclic Carbene Generation. A Combined Experimental and Theoretical Study

article

Decoding Surface Interaction of VIVO Metallodrug Candidates with Lysozyme.

scientific article

Density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide.

scientific article published in May 2003

Design of an enantioselective artificial metallo-hydratase enzyme containing an unnatural metal-binding amino acid.

scientific article published on 4 September 2017

Desulfinylation of Ag(I) Sulfinyl Mesoionic Carbenes: Preparation of C-Unsubstituted Au(I)-1,2,3-Triazole Carbene Complexes

scientific article published on 30 January 2017

Detection of platinum dihydride bisphosphine complexes and studies of their reactivity through para-hydrogen-enhanced NMR methods

scientific article published on 01 January 2008

Determination of the temperature dependence of the H-D spin-spin coupling constant and the isotope effect on the proton chemical shift for the compressed dihydride complex [CpIr(P-P)H2]2+

scientific article published on 01 April 2005

Dihydrogen complexes: striking effect of ion pairing to BF(4)(-) on the rotation of coordinated dihydrogen and the (19)F relaxation time

scientific article published on 22 June 2009

Dihydrogen to dihydride isomerization mechanism in [(C5Me5)FeH2(Ph2PCH2CH2PPh2)]+ through the experimental and theoretical analysis of kinetic isotope effects

scientific article published in December 2006

Direct Asymmetric Hydrogenation of N-Methyl and N-Alkyl Imines with an Ir(III)H Catalyst

scientific article published on 29 November 2018

Direct Benzene Hydroxylation with Dioxygen Induced by Copper Complexes: Uncovering the Active Species by DFT Calculations

scientific article published in 2022

Directionality of dihydrogen bonds: the role of transition metal atoms

scientific article published on 05 June 2012

Diverse Evolution of [{Ph2P(CH2)nPPh2}Pt(μ-S)2Pt{Ph2P(CH2)nPPh2}] (n= 2, 3) Metalloligands in CH2Cl2

article

Do Metal⋅⋅⋅Water Hydrogen Bonds Hold in Solution? Insight from Ab Initio Molecular Dynamics Simulations

article

Dynamic Behavior in Solution of theTrans-Hydridodihydrogen Complex [OsHCl(n2-H2)(CO)(PiPr3)2]: Ab Initio and NMR Studies

Effect of the nature of the metal atom on hydrogen bonding and proton transfer to [Cp*MH3(dppe)]: tungsten versus molybdenum

scientific article published in January 2008

Electrochemical and theoretical study of the redox properties of transition metal complexes with {Pt2S2} cores

scientific article published on 09 February 2004

Elongated dihydrogen complexes: what remains of the H-H bond?

scientific article published on 27 February 2004

Elucidation of Binding Site and Chiral Specificity of Oxidovanadium Drugs with Lysozyme through Theoretical Calculations

scientific article

Experimental and computational studies of hydrogen bonding and proton transfer to [Cp*Fe(dppe)H].

scientific article published in January 2005

Experimental and computational studies on the iridium activation of aliphatic and aromatic C-H bonds of alkyl aryl ethers and related molecules

scientific article published in September 2009

Experimental and computational study of the bonding properties of mixed bis-ylides of phosphorus and sulfur.

scientific article

Facile Synthesis of Alkynyl− and Vinylidene−Niobocene Complexes. Unexpected η1-Vinylidene−η2-Alkyne Isomerization

scientific article published in May 2000

First Evidence of Fast SH⋅⋅⋅S Proton Transfer in a Transition Metal Complex

article

First X-ray characterization and theoretical study of pi-alkyne, alkynyl-hydride, and vinylidene isomers for the same transition metal fragment [Cp*Ru(PEt3)2]+

scientific article published on 01 March 2003

First evidence of fast S[bond]H...S proton transfer in a transition metal complex

scientific article published on 01 August 2002

First investigation of non-classical dihydrogen bonding between an early transition-metal hydride and alcohols: IR, NMR, and DFT approach

scientific article published in February 2004

First-Principles Molecular Dynamics Studies of Organometallic Complexes and Homogeneous Catalytic Processes

scientific article published on 7 June 2016

Frontispiece: Rhodium Complexes Promoting C−O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species

Gold(I)-catalyzed intermolecular oxyarylation of alkynes: unexpected regiochemistry in the alkylation of arenes

scientific article published on 01 November 2009

Gold-catalyzed [4C+2C] cycloadditions of allenedienes, including an enantioselective version with new phosphoramidite-based catalysts: mechanistic aspects of the divergence between [4C+3C] and [4C+2C] pathways.

scientific article

Gold-catalyzed [4C+3C] intramolecular cycloaddition of allenedienes: synthetic potential and mechanistic implications

scientific article published in January 2009

Gold-catalyzed cycloadditions involving allenes: mechanistic insights from theoretical studies

scientific article published on 01 January 2011

Highly Enantioselective Electrophilic Amination and Michael Addition of Cyclic β-Ketoesters Induced by Lanthanides and (S,S)-ip-pybox: The Mechanism⊥

article

Highly efficient redox isomerisation of allylic alcohols catalysed by pyrazole-based ruthenium(IV) complexes in water: mechanisms of bifunctional catalysis in water

scientific article published on 15 May 2012

Hinge Distortion in Platinum(II) Dimers with a Pt2S2 Ring. An ab Initio Molecular Orbital Study

scientific article published on 01 January 1996

Hydride Exchange Processes in the Coordination Sphere of Transition Metal Complexes: The OsH3(BH4)(PR3)2System

scientific article published in 1996

Hydroamination of alkynes with ammonia: unforeseen role of the gold(I) catalyst

scientific article published on 28 September 2011

Incorporation of Manganese Complexes into Xylanase: New Artificial Metalloenzymes for Enantioselective Epoxidation

scientific article published on 21 December 2011

Influence of media and homoconjugate pairing on transition metal hydride protonation. An IR and DFT study on proton transfer to CpRuH(CO)(PCy3).

scientific article

Influence of the Nature of the Ligand on Dirhodium(II) Carbene Species: A Theoretical Analysis

scientific article published in June 2008

Influence of the terminal ligands on the redox properties of the {Pt2(mu-S)2} core in [Pt2(Ph2X(CH2)2XPh2)2(mu-S)2] (X = P or As) complexes and on their reactivity towards metal centres, protic acids and organic electrophiles

scientific article published on 11 July 2005

Inner-Sphere Oxygen Activation Promoting Outer-Sphere Nucleophilic Attack on Olefins

scientific article published on 01 October 2019

Intermolecular HH vibrations of dihydrogen bonded complexes H3EH(-)...HOR in the low-frequency region: theory and IR spectra

scientific article published on 13 August 2008

Intermolecular hydrogen bonding between neutral transition metal hydrides (eta(5)-C5H5)M(CO)3H (M = Mo, W) and bases.

scientific article published in March 2006

Internal Alkyne Isomerization to Vinylidene versus Stable π-Alkyne: Theoretical and Experimental Study on the Divergence of Analogous Cp*Ru and TpRu Systems

Intramolecular sigma-bond metathesis/protonolysis on zirconium(IV) and hafnium(IV) pyridylamido olefin polymerization catalyst precursors: exploring unexpected reactivity paths

scientific article published in August 2010

Introducing copper as catalyst for oxidative alkane dehydrogenation.

scientific article published on 4 March 2013

Investigation of the [Cp*Mo(PMe3)3H]n+ (n = 0, 1) redox pair: dynamic processes on very different time scales.

scientific article published in January 2009

Iridium-Catalyzed Isomerization of N-Sulfonyl Aziridines to Allyl Amines

scientific article published on 06 September 2018

Isolation of a Cationic Pt(II) σ-Silane Complex

scientific article published on 31 January 2018

Ligand macrocycle structural effects on copper-dioxygen reactivity.

scientific article

Linear M[triple bond]E-Me versus bent M-E-Me: bonding analysis in heavier metal-ylidyne complexes [(Cp)(CO)2M[triple bond]EMe] and metallo-ylidenes [(Cp)(CO)3M-EMe] (M = Cr, Mo, W; E = Si, Ge, Sn, Pb)

scientific article published on 01 April 2009

Mechanism for Hydride-Assisted Rearrangement from Ethylidene to Ethylene in Iridium Cationic Complexes

scholarly article by Maria Besora et al published 10 May 2010 in Organometallics

Mechanistic Insight into the Facilitation of β-Lactam Fragmentation through Metal Assistance

Mechanistic Studies on the Pd-Catalyzed Vinylation of Aryl Halides with Vinylalkoxysilanes in Water: The Effect of the Solvent and NaOH Promoter

scientific article published in 2013

Mechanistic implications of the enantioselective addition of alkylzinc reagents to aldehydes catalyzed by nickel complexes with α-amino amide ligands

scientific article published on 10 November 2016

Mechanistic intricacies of gold-catalyzed intermolecular cycloadditions between allenamides and dienes.

scientific article published on 25 September 2013

Mechanistic studies on the interaction of [(kappa3-P,P,P-NP3)IrH3] [NP3 = N(CH2CH2PPh2)3] with HBF4 and fluorinated alcohols by combined NMR, IR, and DFT techniques

scientific article published in May 2010

Molecular Modeling for Artificial Metalloenzyme Design and Optimization

scientific article published on 01 April 2020

NH-Heterocyclic Aryliodonium Salts and their Selective Conversion into N1-Aryl-5-iodoimidazoles.

scientific article

Nature of Cp*MoO2+ in water and intramolecular proton-transfer mechanism by stopped-flow kinetics and density functional theory calculations

scientific article published on 10 April 2007

Nature of bonding in terminal borylene, alylene, and gallylene complexes of vanadium and niobium [(η(5)-C5H5)(CO)3M(ENR2)] (M = V, Nb; E = B, Al, Ga; R = CH3, SiH3, CMe3, SiMe3): a DFT study

scientific article published on 28 December 2010

Neutral transition metal hydrides as acids in hydrogen bonding and proton transfer: media polarity and specific solvation effects

scientific article published on August 2010

Neutron and X-ray Diffraction Studies and DFT Calculations of Asymmetric Bis(silyl) Niobocene Hydrides

New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions.

scientific article published on 19 September 2016

On the road to MM'X polymers: redox properties of heterometallic Ni···Pt paddlewheel complexes

scientific article published on 19 September 2014

Orbital-Like Motion of Hydride Ligands around Low-Coordinate Metal Centers

scholarly article by Manuel A. Ortuño et al published 19 October 2014 in Angewandte Chemie International Edition

Origin of stereoinduction by chiral aminophosphane phosphinite ligands in enantioselective catalysis: asymmetric hydroformylation.

scientific article published in February 2006

Oxidative Addition of Group 14 Element Hydrido Compounds to OsH(2)(eta(2)-CH(2)=CHEt)(CO)(P(i)Pr(3))(2): Synthesis and Characterization of the First Trihydrido-Silyl, Trihydrido-Germyl, and Trihydrido-Stannyl Derivatives of Osmium(IV)

scientific article published on 01 February 1996

Palladium Round Trip in the Negishi Coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: An Experimental and DFT Study of the Transmetalation Step

scientific article (publication date: 7 July 2010)

Palladium complexes of a phosphorus ylide with two stabilizing groups: synthesis, structure, and DFT study of the bonding modes

scientific article published on 01 August 2006

Palladium monophosphine Pd(PPh3): is it really accessible in solution?

scientific article published on 26 November 2013

Palladium-catalyzed hydrogenation: detection of palladium hydrides. A joint study using para-hydrogen-enhanced NMR spectroscopy and density functional theory

scientific article published on 01 August 2006

Platinum(0)-mediated C-O bond activation of ethers via an SN2 mechanism.

scientific article published on 17 October 2016

Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques

scientific article

Proton-transfer and H2-elimination reactions of main-group hydrides EH4- (E = B, Al, Ga) with alcohols

scientific article published on 01 April 2006

Proton-transfer and H2-elimination reactions of trimethylamine alane: role of dihydrogen bonding and Lewis acid-base interactions

scientific article published in April 2009

Proton-transfer reactions to half-sandwich ruthenium trihydride complexes bearing hemilabile P,N ligands: experimental and density functional theory studies

scientific article published in July 2010

Protonation of transition-metal hydrides: a not so simple process.

scientific article published on 24 January 2009

Pt(II) as a proton shuttle during C-H bond activation in the Shilov process.

scientific article published on 6 January 2012

Reaction chemistry of complexes containing Pt--H, Pt--SH, or Pt--S fragments: from their apparent simplicity to the maze of reactions underlying their interconversion

scientific article published on 01 January 2007

Reactivity of coordinatively unsaturated bis(N-heterocyclic carbene) Pt(II) complexes toward H(2). Crystal structure of a 14-electron Pt(II) hydride complex.

scientific article published on 9 April 2014

Regioselectivity in the Ligand-Assisted Addition of Vinylmagnesium Bromide: An Experimental and Theoretical Study on the γ-Alkoxycyclobutenone Model

scientific article published on 29 July 2008

Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species

scientific article published on 28 January 2017

Ruthenium-Catalyzed Oxidative Coupling of Primary Amines with Internal Alkynes through CH Bond Activation: Scope and Mechanistic Studies

Selective Synthesis of Tetrasubstituted Olefins by Copper-Mediated Acetoxythiolation of Internal Alkynes: Scope and Mechanistic Studies

scientific article published on 13 August 2018

Selective cyclopalladation of R3P=NCH2Aryl iminophosphoranes. Experimental and computational study

scientific article published on 2 November 2007

Self-assembly of mercaptane-metallacarborane complexes by an unconventional cooperative effect: a C-H...S-H...H-B hydrogen/dihydrogen bond interaction

scientific article published on 01 November 2005

Silver(I)-Catalyzed Addition of Phenols to Alkyne Cobalt Cluster Stabilized Carbocations

scientific article published on 17 May 2016

Silyl, Hydrido Silylene or Alternative Bonding Modes: The Many Possible Structures of [(C5H5)(PH3)IrX]+(X = SiHR2and SiR3; R = H, CH3, SiH3, and Cl)

article published in 2006

Silyl, Hydrido-Silylene, or Other Bonding Modes: Some Unusual Structures of [(dhpe)Pt(SiHR2)]+(dhpe = H2PCH2CH2PH2; R = H, Me, SiH3, Cl, OMe, NMe2) and [(dhpe)Pt(SiR3)]+(R = Me, Cl) from DFT Calculations

scientific article published on 01 December 2002

Solution dynamics of agostic interactions in T-shaped Pt(ii) complexes from ab initio molecular dynamics simulations

article

Solvent-dependent dihydrogen/dihydride stability for [Mo(CO)(Cp*)H(2)(PMe(3))(2)](+)[BF(4)](-) determined by multiple solvent...anion...cation non-covalent interactions

scientific article published in January 2010

Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes

scientific article published on 01 January 2003

Speciation of ZnMe2, ZnMeCl, and ZnCl2 in Tetrahydrofuran (THF), and Its Influence on Mechanism Calculations of Catalytic Processes

Speciation of [Cp*(2)M(2)O(5)] in polar and donor solvents.

scientific article

Strong 1,4-P-O intramolecular interactions as a source of conformational preferences in alpha-stabilized phosphorus ylides

scientific article published on 01 September 2001

Structural analysis of zincocenes with substituted cyclopentadienyl rings.

scientific article

Structural correlations and conformational preference in edge-sharing binuclear d8 complexes with XR2 bridges. A theoretical study

scientific article published on 01 March 2000

Structural flexibility of formally d10 [M(biphosphinine)2]q complexesElectronic supplementary information (ESI) available: main geometrical parameters optimized for the structures whose energies are reported in Fig. 1. See http://www.rsc.org/suppdata

Structural, kinetic, and docking studies of artificial imine reductases based on biotin-streptavidin technology: an induced lock-and-key hypothesis

scientific article

Synthesis and Spectroscopic and Theoretical Characterization of the Elongated Dihydrogen Complex OsCl(2)(eta(2)-H(2))(NH=CPh(2))(P(i)Pr(3))(2)

scientific article published on 01 September 1998

Synthesis and characterization of Pd(II) Complexes with bis-pyridinium and isoquinolinium N-ylides: moderate C-H...O=C intramolecular hydrogen bonds as source of conformational preferences

scientific article published in November 2004

Synthesis and properties of compressed dihydride complexes of iridium: theoretical and spectroscopic investigations

scientific article published in July 2004

Synthesis, structure, and catalytic applications for ortho- and meta-carboranyl based NBN pincer-Pd complexes

scientific article published on 11 August 2014

Synthetic, mechanistic, and theoretical studies on the generation of iridium hydride alkylidene and iridium hydride alkene isomers

scientific article published in September 2009

The Effect of the “Inert” Counteranions in the Deprotonation of the Dihydrogen Complextrans-[FeH(η2-H2)(dppe)2]+: Kinetic and Theoretical Studies

scientific article published on 01 March 2004

The Origin of Anti-Markovnikov Regioselectivity in Alkene Hydroamination Reactions Catalyzed by [Rh(DPEphos)](.).

scientific article published on 25 May 2016

The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate

article

The Wacker process: inner- or outer-sphere nucleophilic addition? New insights from ab initio molecular dynamics

scientific article published on 01 August 2010

The evolution of [[Ph2P(CH2)nPPh2]Pt(mu-S)2Pt[Ph2P(CH2)nPPh2]] (n=2, 3) metalloligands in protic acids: a cascade of sequential reactions

scientific article published in October 2003

The nature of [PdCl(2)(C(2)H(4))(H(2)O)] as an active species in the Wacker process: new insights from ab initio molecular dynamics simulations

scientific article published on 29 March 2012

The reaction mechanism of the hydroamination of alkenes catalyzed by gold(I)-phosphine: the role of the counterion and the N-nucleophile substituents in the proton-transfer step.

scientific article published in January 2008

The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR2 bond order single or higher?

The use of localised orbitals for the bonding and mechanistic analysis of organometallic compounds

scientific article published on 31 March 2014

Theoretical Evaluation of Steric Effects in [ReH(5)(PR(3))(2)(SiR(3))(2)] Complexes with the IMOMM Method

scientific article published on 01 October 1996

Theoretical and Synthetic Studies on Dihaptoacyl and β-Agostic Acyl Complexes of Molybdenum

article published in 1999

Theoretical study on intramolecular allene-diene cycloadditions catalyzed by PtCl2 and Au(I) complexes

scientific article published on 06 September 2011

Theoretical, structural and NMR studies of fluxionality in thiolato-bridged platinum(II)-platinum(IV) dinuclear complexes

scientific article published in November 1997

Thermally Activated Site Exchange and Quantum Exchange Coupling Processes in Unsymmetrical Trihydride Osmium Compounds

scientific article published on 01 April 1999

Transition Metal Polyhydrides:  From Qualitative Ideas to Reliable Computational Studies†

scientific article published on 01 February 2000

True and masked three-coordinate T-shaped platinum(II) intermediates

scientific article published on 09 July 2013

Tuning N-heterocyclic carbenes in T-shaped Pt(II) complexes for intermolecular C-H bond activation of arenes.

scientific article published on 8 March 2012

Unravelling novel synergies between organometallic and biological partners: a quantum mechanics/molecular mechanics study of an artificial metalloenzyme

scientific article

Unusual C−H Allylic Activation in the {PtII(cod)} Fragment Bonded to a {Pt2(μ-S)2} Core

Utilisation of an η3-allyl hydride complex, formed by UV irradiation, as a controlled source of 16-electron (η5-C5Me5)Rh(CH2CHMe)

scientific article published on 28 August 2008

Valence-bond calculations on ZNO and HGO using integrals computed through the semiempiricalAM1 method

What can molecular modelling bring to the design of artificial inorganic cofactors?

scientific article published on 01 January 2011

When are tricoordinated PdII species accessible? Stability trends and mechanistic consequences

scientific article

Why [CpW(CO)3]+ reduces H2 to dihydride

scientific article published on 01 April 2003

Why is the Suzuki-Miyaura cross-coupling of sp3 carbons in alpha-bromo sulfoxide systems fast and stereoselective? A DFT study on the mechanism.

scientific article published in June 2009

σ-Silane Platinum(II) Complexes as Intermediates in C-Si Bond-Coupling Processes

scientific article published on 05 August 2019

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