Feliu Maseras

Feliu Maseras's AcademicInfluence.com Rankings

Feliu Maseras

Chemistry

#4650

World Rank

#5736

Historical Rank

Organic Chemistry

#772

World Rank

#869

Historical Rank

chemistry Degrees

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Chemistry

Feliu Maseras's Degrees

PhD Chemistry University of Barcelona
Bachelors Chemistry University of Barcelona

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Feliu Maseras's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states (1995) (1220)
Proton abstraction mechanism for the palladium-catalyzed intramolecular arylation. (2006) (548)
Proton-abstraction mechanism in the palladium-catalyzed intramolecular arylation: substituent effects. (2007) (416)
Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform (2015) (312)
A DFT Study of the Full Catalytic Cycle of the Suzuki−Miyaura Cross-Coupling on a Model System (2006) (289)
Direct arylation of arene C-H bonds by cooperative action of NHcarbene-ruthenium(II) catalyst and carbonate via proton abstraction mechanism. (2008) (288)
Computational perspective on Pd-catalyzed C-C cross-coupling reaction mechanisms. (2013) (254)
Computational characterization of the role of the base in the Suzuki-Miyaura cross-coupling reaction. (2005) (252)
Merging sustainability with organocatalysis in the formation of organic carbonates by using CO(2) as a feedstock. (2012) (246)
Transition metal polyhydrides: from qualitative ideas to reliable computational studies. (2000) (219)
Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts. (2015) (206)
C-C reductive elimination in palladium complexes, and the role of coupling additives. A DFT study supported by experiment. (2009) (161)
Metal-arene interactions in dialkylbiarylphosphane complexes of copper, silver, and gold. (2010) (136)
[(NHC)AuI]-catalyzed formation of conjugated enones and enals: an experimental and computational study. (2007) (136)
A general mechanism for the copper- and silver-catalyzed olefin aziridination reactions: concomitant involvement of the singlet and triplet pathways. (2013) (130)
A valuable, inexpensive Cui/n-heterocyclic carbene catalyst for the selective diboration of styrene. (2007) (118)
Computational study of the transmetalation process in the Suzuki–Miyaura cross-coupling of aryls (2006) (114)
Experimental and theoretical investigations of new dinuclear palladium complexes as precatalysts for the amination of aryl chlorides. (2006) (113)
Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation. A DFT QM/MM study. (2001) (106)
Bidentate phosphines as ligands in the palladium-catalyzed intramolecular arylation: the intermolecular base-assisted proton abstraction mechanism (2008) (101)
Catecholborane Bound to Titanocene. Unusual Coordination of Ligand σ-Bonds (1996) (100)
Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis (2019) (98)
Selective homogeneous and heterogeneous gold catalysis with alkynes and alkenes: similar behavior, different origin. (2008) (98)
Computational approaches to asymmetric synthesis (2007) (97)
Stereoselective and Versatile Preparation of Tri- and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions. (2016) (94)
Catalytic Mechanism of Galactose Oxidase: A Theoretical Study (2000) (93)
Gold(I)-catalyzed intermolecular hydroalkoxylation of allenes: a DFT study. (2009) (91)
Transition metal catalysis by density functional theory and density functional theory/molecular mechanics (2012) (85)
Application of the New “Integrated MO + MM” (IMOMM) Method to the Organometallic Reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph) (1996) (84)
Protonation of transition-metal hydrides: a not so simple process. (2009) (83)
Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches. (2018) (80)
A Domino Process toward Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative C(sp3)-C(sp3) Bond Formation. (2018) (79)
A critical analysis of the cyclic and open alternatives of the transmetalation step in the stille cross-coupling reaction. (2006) (76)
QM/MM methods in inorganic chemistry. (2008) (74)
Computational and Experimental Test of Steric Influence on Agostic Interactions: A Homologous Series for Ir(III) (1999) (73)
Mechanism of the gold-catalyzed cyclopropanation of alkenes with 1,6-enynes (2011) (71)
Theory Does Not Support an Osmaoxetane Intermediate in the Osmium-Catalyzed Dihydroxylation of Olefins (1996) (71)
Palladium round trip in the Negishi coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: an experimental and DFT study of the transmetalation step. (2010) (70)
Chemo-, regio-, and stereoselective silver-catalyzed aziridination of dienes: scope, mechanistic studies, and ring-opening reactions. (2014) (67)
Inertness of the Aryl−F Bond toward Oxidative Addition to Osmium and Rhodium Complexes: Thermodynamic or Kinetic Origin? (1998) (66)
Brønsted acid catalyzed Morita-Baylis-Hillman reaction: a new mechanistic view for thioureas revealed by ESI-MS(/MS) monitoring and DFT calculations. (2009) (65)
Synthesis of PCP-supported nickel complexes and their reactivity with carbon dioxide. (2012) (64)
Mechanism of alkane C-H bond activation by copper and silver homoscorpionate complexes (2006) (63)
Oxidative Additions of Aryl Halides to Palladium Proceed through the Monoligated Complex (2013) (63)
Oxidative Coupling Mechanisms: Current State of Understanding (2017) (62)
Bond energy M-C/H-C correlations: dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents. (2003) (62)
practical implications of boron-to-zinc transmetalation for the catalytic asymmetric arylation of aldehydes. (2008) (61)
Microkinetic modeling in homogeneous catalysis (2018) (61)
Competitive and selective Csp3-Br versus Csp2-Br bond activation in palladium-catalysed Suzuki cross-coupling: an experimental and theoretical study of the role of phosphine ligands. (2010) (60)
Mechanistic insights into the transmetalation step of a Suzuki-Miyaura reaction of 2(4)-bromopyridines : characterization of an intermediate (2008) (60)
Highly modular P-OP ligands for asymmetric hydrogenation: synthesis, catalytic activity, and mechanism. (2010) (59)
Application of the natural population analysis to transition-metal complexes. Should the empty metal p orbitals be included in the valence space? (1992) (57)
Influence of media and homoconjugate pairing on transition metal hydride protonation. An IR and DFT study on proton transfer to CpRuH(CO)(PCy3). (2003) (57)
Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide. (2005) (57)
The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling (2011) (57)
Reactions of a Hexahydride−Osmium Complex with Aromatic Ketones: C−H Activation versus C−F Activation§ (2001) (56)
A quantum mechanics/molecular mechanics study of the highly enantioselective addition of diethylzinc to benzaldehyde promoted by (R)-2-piperidino-1,1,2-triphenylethanol. (2000) (55)
Towards configurationally stable [4]helicenes: enantioselective synthesis of 12-substituted 7,8-dihydro[4]helicene quinones. (2008) (55)
Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario (2017) (53)
Computational study with DFT and kinetic models on the mechanism of photoinitiated aromatic perfluoroalkylations. (2015) (53)
The IMOMM method opens the way for the accurate calculation of “real” transition metal complexes (2000) (53)
Catalytic cross-coupling of diazo compounds with coinage metal-based catalysts: an experimental and theoretical study. (2013) (53)
Amine conformational change and spin conversion induced by metal-assisted ligand oxidation: from the seven-coordinate iron(II)–TPAA complex to the two oxidized iron(II)–(py)3tren isomers. Characterization, crystal structures, and density functional study (2000) (51)
Computational Evidence of the Importance of Substituent Bulk on Agostic Interactions in Ir(H)2(PtBu2Ph)2 (1998) (51)
A DFT Study of the Effect of the Ligands in the Reductive Elimination from Palladium Bis(allyl) Complexes (2010) (50)
The Transmetalation Process in Suzuki–Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate (2014) (50)
Cyclobutene vs 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture (2017) (50)
Why is the Suzuki-Miyaura cross-coupling of sp3 carbons in alpha-bromo sulfoxide systems fast and stereoselective? A DFT study on the mechanism. (2009) (50)
The role of cyclobutenes in gold(I)-catalysed skeletal rearrangement of 1,6-enynes. (2012) (48)
Experimental and Theoretical Studies of Bonding and Oxidative Addition of Germanes and Silanes, EH4-nPhn (E = Si, Ge; n = 0−3), to Mo(CO)(diphosphine)2. The First Structurally Characterized Germane σ Complex (2003) (47)
Phosphine and solvent effects on oxidative addition of CH3Br to Pd(PR3) and Pd(PR3)2 complexes. (2011) (47)
Experimental and computational studies of hydrogen bonding and proton transfer to [Cp*Fe(dppe)H]. (2005) (46)
Computational Study on the Mechanism of the Acceleration of 1,3-Dipolar Cycloaddition inside Cucurbit[6]uril (2015) (46)
RuX(CO)(NO)L2 and Ru(CO)(NO)L2+: Ru(0) or Ru(II) or In Between? (1997) (46)
Rationale for the sluggish oxidative addition of aryl halides to Au(i)† †Electronic supplementary information (ESI) available. CCDC 891201–891204 and 964933. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c3cc48914k Click here for additional data file. (2014) (45)
On the Origin of α- and β-Agostic Distortions in Early-Transition-Metal Alkyl Complexes (2008) (44)
Light‐Driven Enantioselective Organocatalytic β‐Benzylation of Enals (2017) (44)
Copper-Catalyzed N-F Bond Activation for Uniform Intramolecular C-H Amination Yielding Pyrrolidines and Piperidines. (2019) (44)
Cooperative Reductive Elimination: The Missing Piece in the Oxidative-Coupling Mechanistic Puzzle. (2016) (43)
Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect (2017) (43)
The Mechanism of the Catalytic Functionalization of Haloalkanes by Carbene Insertion: An Experimental and Theoretical Study (2009) (43)
A theoretical analysis of a classic example of supramolecular catalysis. (2007) (42)
Toward a mechanistic understanding of oxidative homocoupling: the Glaser–Hay reaction (2014) (41)
Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium Complex. (2007) (41)
Crucial role of anions on the deprotonation of the cationic dihydrogen complex trans-[FeH(eta2-H2)(dppe)2]+. (2007) (40)
Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway (2018) (39)
Functional-Group-Tolerant, Silver-Catalyzed N-N Bond Formation by Nitrene Transfer to Amines. (2017) (39)
Mechanism of Side Reactions in Alkane CH Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes—A DFT Study (2011) (39)
Applications of Hybrid DFT/Molecular Mechanics to Homogeneous Catalysis (2004) (38)
Agostic interactions in alkyl derivatives of sterically hindered tris(pyrazolyl)borate complexes of niobium (2009) (38)
Density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide. (2003) (36)
Equilibria between alpha- and beta-agostic stabilized rotamers of secondary alkyl niobium complexes. (2001) (36)
Reaction of alkynes and azides: not triazoles through copper-acetylides but oxazoles through copper-nitrene intermediates. (2014) (36)
An unprecedented α-C–C agostic interaction in a cyclopropyl tris(pyrazolyl)boratoniobium complex (2003) (35)
C–H and C–C agostic interactions in cycloalkyl tris(pyrazolyl)boratoniobium complexes (2003) (35)
On the Feasibility of Nickel-Catalyzed Trifluoromethylation of Aryl Halides (2014) (34)
The role of computational results databases in accelerating the discovery of catalysts (2018) (34)
Water oxidation electrocatalysis using ruthenium coordination oligomers adsorbed on multiwalled carbon nanotubes (2020) (34)
Computational study on the difference between the Co–C bond dissociation energy in methylcobalamin and adenosylcobalamin (2005) (34)
Computational characterization of a mechanism for the copper-catalyzed aerobic oxidative trifluoromethylation of terminal alkynes. (2013) (33)
Mechanistic and computational studies of the atom transfer radical addition of CCl4 to styrene catalyzed by copper homoscorpionate complexes. (2011) (33)
Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMenPh(3−n))4] (2017) (33)
Mechanism of the [(NHC)Au(I)]-catalyzed rearrangement of allylic acetates. A DFT study. (2009) (32)
Computational characterization of the mechanism for coinage-metal-catalyzed carboxylation of terminal alkynes. (2014) (32)
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). (1996) (31)
Stabilization of the adenosyl radical in coenzyme B12 – a theoretical study (2004) (31)
DFT Rationalization of the Diverse Outcomes of the Iodine(III)-Mediated Oxidative Amination of Alkenes. (2016) (30)
Theoretical Study of the Hydrogen Exchange Coupling in the Metallocene Trihydride Complexes [(C5H5)2MH3]n+ (M = Mo, W, n = 1; M = Nb, Ta, n = 0) (1996) (30)
Hydride Exchange Processes in the Coordination Sphere of Transition Metal Complexes: The OsH3(BH4)(PR3)2 System (1996) (30)
An unusual example of hypervalent silicon: a five-coordinate silyl group bridging two palladium or nickel centers through a nonsymmetrical four-center two-electron bond. (2014) (30)
The reaction of the unsaturated rhenium fragment {Re(η5-C5Me5)(CO)2} with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(η2-C6H4F2) and a [1,4]-metallotropic shift (2001) (29)
Synthesis and Spectroscopic Properties of Dihydrogen Isocyanide Niobocene [Nb(η5-C5H4SiMe3)2(η2-H2)(CNR)]+ Complexes. Experimental and Theoretical Study of the Blocked Rotation of a Coordinated Dihydrogen (1997) (29)
Competition between Steric and Electronic Control of Structure in Ru(CO)2L2L‘ Complexes (1997) (29)
Hybrid quantum-mechanical and molecular mechanics study of Cu atoms deposition on SiO2 surface defects (1998) (29)
Copper(I)−Olefin Complexes: The Effect of the Trispyrazolylborate Ancillary Ligand in Structure and Reactivity (2010) (29)
Mechanism of the base-assisted displacement of chloride by alcohol in sulfinyl derivatives. (2006) (29)
A Computational View on the Reactions of Hydrocarbons with Coinage Metal Complexes (2015) (28)
C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium. (2010) (28)
Ab Initio MO and MM Study on the Nature of [Ru(P-P)2"H3"]+ (P-P = dppb, diop, dpmb, dppe) Complexes (1994) (28)
Theoretical modeling of the heme group with a hybrid QM/MM method (2000) (28)
Copper-Catalyzed Borylative Ring Closing C–C Coupling toward Spiro- and Dispiroheterocycles (2018) (28)
Diastereodivergent Enantioselective [8 + 2] Annulation of Tropones and Enals Catalyzed by N-Heterocyclic Carbenes. (2019) (27)
Bonding in Elongated Dihydrogen Complexes. Theoretical Analysis of the Electron Density in [MLn(H···H)] Species (1996) (27)
Dynamic Behavior in Solution of the Trans‐Hydridodihydrogen Complex [OsHCl(n2‐H2)(CO)(PiPr3)2]: Ab Initio and NMR Studies (1996) (27)
Density functional study on the effect of the trans axial ligand of B12 cofactors on the heterolytic cleavage of the Co-C bond (2003) (26)
Cover Picture: Metal–Arene Interactions in Dialkylbiarylphosphane Complexes of Copper, Silver, and Gold (Chem. Eur. J. 18/2010) (2010) (26)
Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and Isothiazoles. (2017) (26)
Ligand-receptor interaction at the neural nicotinic acetylcholine binding site: a theoretical model. (2002) (26)
Intramolecular atom exchange between molecular hydrogen and hydride ligands in cis-[Fe(PR3)4H(H2)]+ complexes. An ab initio theoretical study (1992) (26)
Different van der Waals radii for organic and inorganic halogen atoms: a significant improvement in IMOMM performance (1997) (25)
Mechanistic study of amine to imine oxidation in a dinuclear Cu(II) complex containing an octaaza dinucleating ligand. (2010) (25)
DFT modeling of reactivity in an ionic liquid: How many ion pairs? (2008) (25)
Molecular hydrogen complexes with a hydride ligand. An ab initio study on the iron hydride, [Fe(PR3)4H(H2)]+, system (1991) (25)
Factors affecting imine coordination in (iminoterpyridine)MX (M = Fe, Co, Ni, Zn): Synthesis, structures, DFT calculations and ethylene oligomerisation studies (2007) (25)
Dihydrogen to dihydride isomerization mechanism in [(C5Me5)FeH2(Ph2PCH2CH2PPh2)]+ through the experimental and theoretical analysis of kinetic isotope effects. (2006) (24)
A DFT/MM analysis of the effect of ligand substituents on asymmetric hydrogenation catalyzed by rhodium complexes with phosphine–phosphinite ligands (2009) (24)
Pd-catalysed mono- and dicarbonylation of aryl iodides: insights into the mechanism and the selectivity. (2014) (24)
Measuring the Relative Reactivity of the Carbon-Hydrogen Bonds of Alkanes as Nucleophiles. (2018) (23)
Hybrid quantum mechanics/molecular mechanics studies of the active site of the blue copper proteins amicyanin and rusticyanin (2001) (22)
Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-Type Behavior (2018) (22)
Computational Modeling of Homogeneous Catalysis (2010) (22)
Mechanism for Hydride-Assisted Rearrangement from Ethylidene to Ethylene in Iridium Cationic Complexes (2010) (22)
Site Preference Energetics, Fluxionality, and Intramolecular M−H···H−N Hydrogen Bonding in a Dodecahedral Transition Metal Polyhydride† (1997) (22)
The effect of the "inert" counteranions in the deprotonation of the dihydrogen complex trans-[FeH(eta 2-H2)(dppe)2]+: kinetic and theoretical studies. (2004) (22)
Four Oxidation States in a Single Photoredox Nickel-Based Catalytic Cycle: A Computational Study. (2019) (22)
Polyene Cyclization by a Double Intramolecular Heck Reaction. A DFT Study (2004) (21)
Analysis of solvent effect on SN2 reactions by different theoretical models (1989) (21)
Performance of the semiempirical PM3 (tm) method in the geometry optimization of transition metal complexes (2000) (21)
Substitution reactions in dinuclear Ru-Hbpp complexes: an evaluation of through-space interactions. (2012) (20)
Hybrid Quantum Mechanics/Molecular Mechanics Methods in Transition Metal Chemistry (1999) (20)
C−C Coupling Constants, JCC, Are Reliable Probes for α-C−C Agostic Structures (2009) (20)
Preparation and characterization of osmium-stannyl polyhydrides: d4-d2 oxidative addition of neutral molecules in a late transition metal (2003) (20)
Through-space ligand interactions in enantiomeric dinuclear Ru complexes. (2010) (20)
Computational Characterization of the Origin of Selectivity in Cycloaddition Reactions Catalyzed by Phosphoric Acid Derivatives. (2016) (20)
Advances in Organoboron Chemistry towards Organic Synthesis (2020) (20)
Breaking an electronically preferred symmetry by steric effects in a series of [Ir(biph)X(QR3)2] compounds (X=Cl or I, Q=P or As) (1998) (19)
Theoretical Characterization of an Intermediate for the [3 + 2] Cycloaddition Mechanism in the Bis(dihydroxy- quinidine)−3,6-Pyridazine·Osmium Tetroxide-Catalyzed Dihydroxylation of Styrene (1997) (19)
Thermally Activated Site Exchange and Quantum Exchange Coupling Processes in Unsymmetrical Trihydride Osmium Compounds. (1999) (19)
Silver‐Catalyzed Functionalization of Esters by Carbene Transfer: The Role of Ylide Zwitterionic Intermediates (2014) (19)
Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rhodium/Copper and Rhodium/Silver Systems. (2018) (19)
Synthesis and Computational Studies of Palladium(I) Dimers Pd2X2(PtBu2Ph)2 (X = Br, I): Phenyl versus Halide Bridging Modes (2006) (19)
Binding of dioxygen in a picket-fence porphyrin complex of iron. A theoretical QM/MM study (1998) (19)
Theoretical Evaluation of Steric Effects in [ReH(5)(PR(3))(2)(SiR(3))(2)] Complexes with the IMOMM Method. (1996) (18)
A QM/MM study of the asymmetric dihydroxylation of terminal aliphatic n-alkenes with OsO4.(DHQD)2PYDZ: enantioselectivity as a function of chain length. (2005) (18)
Cis,trans,cis or All-cis Geometry in d0 Octahedral Dioxo Complexes. An IMOMM Study of the Role of Steric Effects (1998) (18)
Computationally Guided Design of a Readily Assembled Phosphite–Thioether Ligand for a Broad Range of Pd-Catalyzed Asymmetric Allylic Substitutions (2018) (18)
Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes. (2003) (18)
Silyl, hydrido-silylene, or other bonding modes: some unusual structures of [(dhpe)Pt(SiHR2)]+ (dhpe = H2P-CH2-CH2-PH2; R = H, Me, SiH3, Cl, OMe, NMe2) and [(dhpe)Pt(SiR3)](+) (R = Me, Cl) from DFT calculations. (2002) (17)
Electronic against steric effects in distorted amides (2003) (17)
Mild, reversible reaction of iridium(III) amido complexes with carbon dioxide. (2012) (17)
Opposing steric and electronic contributions in OsCl2H2(PPr3i)2. A theoretical study of an unusual structure (1998) (17)
Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in systems involving dispersion correlations. (2011) (17)
Functionalization of CnH2n+2 Alkanes: Supercritical Carbon Dioxide Enhances the Reactivity towards Primary Carbon–Hydrogen Bonds (2015) (17)
New Vistas in Transmetalation with Discrete "AgCF3 " Species: Implications in Pd-Mediated Trifluoromethylation Reactions. (2018) (17)
Mechanistic Investigation of Iridium-Catalyzed C–H Borylation of Methyl Benzoate: Ligand Effects in Regioselectivity and Activity (2016) (16)
The Nature of M−B Versus M═B Bonds in Cationic Terminal Borylene Complexes: Structure and Energy Analysis in the Borylene Complexes [(η5-C5H5)(CO)2M{B(η5-C5Me5)}]+, [(η5-C5H5)(CO)2M(BMes)]+, and [(η5-C5H5)(CO)2M(BNMe2)]+ (M = Fe, Ru, Os) (2009) (16)
Observing and modelling energetically close α- and β-carbon–hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex (1998) (16)
Phosphine Dissociation Mediates C−H Cleavage of Fluoroarenes by OsH(C6H5)(CO)(PtBu2Me)2 (1999) (16)
Intermolecular Allene Functionalization by Silver-Nitrene Catalysis. (2020) (16)
Chiral transition-metal complexes as Brønsted-acid catalysts for the asymmetric Friedel-Crafts hydroxyalkylation of indoles. (2014) (16)
Oxidative dehydrogenation of an amine group of a macrocyclic ligand in the coordination sphere of a Cu(II) complex. (2009) (16)
Searching for Hidden Descriptors in the Metal-Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results. (2018) (16)
DFT/MM Study on Copper-Catalyzed Cyclopropanation – Enantioselectivity with No Enthalpy Barrier (2008) (16)
β-H Abstraction/1,3-CH Bond Addition as a Mechanism for the Activation of CH Bonds at Early Transition Metal Centers (2014) (15)
Computational QM/MM study on the structure and energetics of species involved in the activation of the C–H and C–S bonds of thiophene by Cp*RhPMe3 (2004) (15)
Theoretical and Synthetic Studies on Dihaptoacyl and β-Agostic Acyl Complexes of Molybdenum (1999) (15)
ONIOM(QM:AMOEBA09) Study on Binding Energies and Binding Preference of OH, HCO, and CH3 Radicals on Hexagonal Water Ice (Ih) (2017) (15)
Dihydrogen Formation in a Trihydride Metallocene and Its Elimination, Both Assisted by Lewis Acids: The [Cp2NbH3]+BH3 System (1997) (14)
Catalytic Copper-Mediated Ring Opening and Functionalization of Benzoxazoles (2014) (14)
Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides. (2018) (14)
A computational study on the role of chiral N-oxides in enantioselective Pauson-Khand reactions. (2011) (13)
Expanding the Range of Force Fields Available for ONIOM Calculations: The SICTWO Interface (2018) (13)
Ab initio molecular orbital characterization of the [Os(PR3)3"H5"]+ complex (1993) (13)
Theoretical Evaluation of Phosphine Effects in Cross-Coupling Reactions (2011) (13)
[(C5H4MeEt)Ir(PPh3)2]+: an agostic C.C bond or a close metal-ligand contact? (2004) (13)
[MLn(SiR3)(η2-H−H)] or [MLn(H)(η2-H−SiR3)]? An ab Initio MO Study on [OsCl(CO)(PR3)2“H2SiR3”] Complexes (1996) (13)
Aromatic versus Benzylic CH Bond Activation of Alkylaromatics by a Transient η2-Cyclopropene Complex (2011) (13)
Structural analysis of zincocenes with substituted cyclopentadienyl rings. (2009) (12)
Vinyl acetate synthesis on homogeneous and heterogeneous Pd-based catalysts: a theoretical analysis on the reaction mechanisms. (2009) (12)
The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction. (2020) (12)
An ab initio molecular orbital study of the osmium complex [Os(PR3)3H4] system. Peeking into the peculiarities of seven-coordination (1993) (12)
Computational Description of a Huisgen Cycloaddition Inside a Self‐Assembled Nanocapsule (2018) (12)
Theoretical study of the reaction mechanism of the uncatalyzed epoxidation of alkenes by iodosylbenzene (2003) (12)
Unexpected Influence of the Counteranion in the κ2 vs κ3 Hapticity of Polydentate N-Donor Ligands in [RhI(N-ligand)L2]+ Complexes (2004) (11)
How does the Achiral Base Decide the Stereochemical Outcome in the Dynamic Kinetic Resolution of Sulfinyl Chlorides? A Computational Study (2007) (11)
A DFT study on the relative affinity for oxygen of the α and β subunits of hemoglobin (2006) (11)
Synthesis and reactivity of[OsH{C6H4(CHCHH)}(CO)(PPri3)2] and the formatocompounds[Os{(E )-CHCHPh}(η2-O2CH)(CO)(PPri3)2] and[OsH(η2-O2CH)(CO)(PPri3)2]* (1997) (11)
Computational characterization of the mechanism for the light-driven catalytic trichloromethylation of acylpyridines. (2017) (11)
A quantitative model for alkane nucleophilicity based on C-H bond structural/topological descriptors. (2019) (11)
Base-catalyzed inversion of chiral sulfur centers. A computational study. (2004) (11)
Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0) (2020) (11)
Enantioselective Synthesis of Aminodiols by Sequential Rhodium-Catalysed Oxyamination/Kinetic Resolution: Expanding the Substrate Scope of Amidine-Based Catalysis. (2018) (11)
Theoretical Study of the Effect of Lewis Acids on Dihydrogen Elimination from Niobocene Trihydrides (1999) (10)
Di-palladium Complexes with Urea-containing Ligands as Anion Receptors (2007) (10)
Synthesis and Characterization of Mixed-Phosphine Osmium Polyhydrides: Hydrogen Delocalization in [OsH5P3]+ Systems (2001) (10)
The Acetate Proton Shuttle between Mutually Trans Ligands (2018) (10)
Mechanism of Palladium‐Catalyzed Cross‐Coupling Reactions (2008) (10)
Origin of enantioselectivity in asymmetric Pauson–Khand reactions catalyzed by [(BINAP)Co2(CO)6] (2010) (10)
2H-T1 Relaxation and Deuterium Quadrupole Coupling Constants in Transition Metalη2-D2 Complexes (1999) (10)
Silyl, hydrido silylene or alternative bonding modes : The many possible structures of [(C5H5)(PH3)IrX]+ (X = SiHR2 and SiR3; R = H, CH3, SiH3, and Cl) (2006) (10)
FOUR-ELECTRON REDUCTION OF DIAZO COMPOUNDS AT A SINGLE TUNGSTEN METAL CENTER : A THEORETICAL STUDY OF THE MECHANISM (1998) (10)
Copper-mediated reduction of azides under seemingly oxidising conditions: catalytic and computational studies (2018) (9)
A DFT-based mechanistic proposal for the light-driven insertion of dioxygen into Pt(ii)–C bonds (2018) (9)
UNEXPECTED COEXISTENCE OF ISOMERIC FORMS AND UNUSUAL STRUCTURES OF RU(CO)2L3 (1996) (9)
Computational Characterization of Single-Electron Transfer Steps in Water Oxidation (2019) (9)
Exploring the Role of Coinage Metalates in Trifluoromethylation: A Combined Experimental and Theoretical Study. (2019) (9)
An oscillating C2(2-) unit inside a copper rectangle. (2003) (9)
A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+. (2012) (9)
THEORETICAL STUDY OF THE EFFECT OF A LEWIS ACID ON HYDROGEN EXCHANGE COUPLING IN A TRIHYDRIDE METALLOCENE : THE CP2NBH3.ALH3 SYSTEM (1998) (8)
The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR2 bond order single or higher? (2009) (8)
Accelerated Ru–Cu Trinuclear Cooperative C−H Bond Functionalization of Carbazoles: A Kinetic and Computational Investigation (2018) (8)
Photoinduced O2-Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex. (2018) (7)
Unexpectedly large basis set effects on the binding of O2 to heme complexes (2001) (7)
A Theoretical Assessment of the Thermodynamic Preferences in the Cyclopalladation of Amines (2005) (7)
Molecular hydrogen complex vs dihydride in ML4+H2 systems. Influence of the ML4 fragment geometry (1989) (6)
Orbiting of the lithium atom in the [Me2Si(NSiMe3)2]2InLi molecule: theoretical confirmation (1995) (6)
Ab initio calculations on the [Rh(PH3)3Cl] system. Influence of the basis set on the structural and reactivity trends of transition-metal complexes (1992) (6)
A SIMPLE ALGORITHM FOR THE ASSIGNMENT OF COORDINATION POLYHEDRON TO SEVEN-COORDINATE SPECIES (1997) (6)
A comparative study of DFT and traditional ab initio methodologies on the OsO4 molecule (2000) (6)
GARLEEK: Adding an extra flavor to ONIOM (2018) (6)
Ab initio calculations predict a very low barrier for the rotation of the axial ligand in Fe(P)(Im) (2002) (6)
The Role of Electron-Donor Substituents in the Family of OPBAN-Cu Water Oxidation Catalysts: Effect on the Degradation Pathways and Efficiency (2019) (6)
The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction May Be Reversible (2021) (6)
Structure and bonding in a cyclobutyl tris(pyrazolyl)boratoniobium complex and the variation in agostic behaviour with ring size in the series TpMe2NbCl(c-CnH2n− 1)(MeCCMe), n = 3–6 (2006) (6)
QM/MM Calculations on Selectivity in Homogeneous Catalysis (2015) (5)
Copper-Catalyzed N-F Bond Activation for Uniform Intramolecular C-H Amination to Pyrrolidines and Piperidines (2021) (5)
Redefining the Mechanistic Scenario of Carbon-Sulfur Nucleophilic Coupling via High-Valent Cp*Co(IV) Species. (2021) (5)
Two Copper-Carbenes from One Diazo Compound (2021) (5)
Diradical versus Concerted Mechanisms for the Dihydroxylation of Protoanemonin by OsO4 and OsO4−NH3 − The Effect of the Base in the Reaction (2003) (5)
DFT characterization of the mechanism for Staudinger/aza-Wittig tandem organocatalysis (2019) (5)
Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex (2001) (4)
Computational Methods for Homogeneous Catalysis (2002) (4)
Basis set influence on the ab initio description of the dihydrogen complex [Os(PH3)2Cl(CO)H(H2)]1 (1996) (4)
The diverse mechanisms for the oxidative addition of C-Br bonds to Pd(PR3) and Pd(PR3)2 complexes. (2019) (4)
Understanding ball milling mechanochemical processes with DFT calculations and microkinetic modeling. (2021) (4)
An Expanded SET Model Associated with the Functional Hindrance Dominates the Amide-Directed Distal sp3 C-H Functionalization. (2021) (4)
Theoretical characterisation of the origin of symmetry distortions in TpCuCl complexes (2000) (4)
A DFT study on the relative affinity for oxygen of the alpha and beta subunits of hemoglobin. (2006) (3)
Self-Consistency versus "Best-Fit" Approaches in Understanding the Structure of Metal Nitrosyl Complexes (2004) (3)
Theoretical assessment on the viability of possible intermediates in the reaction mechanism of catalase and peroxidase models (2003) (3)
Photosynthesis of a Dihydroimidazopyridine Chelate Shines Light on the Reactions of a Photoactivated Iron(III) Complex with O2. (2020) (3)
Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes (2017) (3)
Charge-controlled Pd catalysis enables the meta-C–H activation and olefination of arenes (2023) (2)
Computational Study of Homogeneous Multimetallic Cooperative Catalysis (2021) (2)
Transition Metal Polyhydrides: From Quantitative Ideas to Reliable Computational Studies (2000) (2)
Excellence versus Diversity? Not an Either/Or Choice (2020) (2)
Understanding the Binding Properties of N‐heterocyclic Carbenes through BDE Matrix App (2021) (2)
Caesium fluoride-mediated hydrocarboxylation of alkenes and allenes: scope and mechanistic insights† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc02467k (2019) (2)
Enantioselective Synthesis of 3-Heterosubstituted-2-amino-1-ols by Sequential Metal-free Diene Aziridination/Kinetic Resolution. (2019) (2)
Mechanistic Study on the Asymmetric Synthesis of the Wieland‐Miescher Ketone and Analogs (2019) (1)
A Career in Catalysis: Odile Eisenstein (2019) (1)
Corrigendum: Metal–Arene Interactions in Dialkylbiarylphosphane Complexes of Copper, Silver, and Gold (2011) (1)
Computational Modeling of Selected Photoactivated Processes (2020) (1)
Photolytic Activation of Late-Transition-Metal–Carbon Bonds and Their Reactivity toward Oxygen (2021) (1)
Four Oxidation States in a Single Photoredox Nickel‐Based Catalytic Cycle: A Computational Study (2019) (1)
A Quantitative Model for Alkane Nucleophilicity Based on C−H Bond Structural/Topological Descriptors (2020) (1)
Why does {p-But-calix[4]-(OMe)2(O)2ZrCl2} distort away from C2v symmetry? (1999) (1)
Introducing the Catalytic Amination of Silanes via Nitrene Insertion (2022) (1)
P-Stereogenic Ir-MaxPHOX: A Step toward Privileged Catalysts for Asymmetric Hydrogenation of Nonchelating Olefins (2023) (1)
Quantum mechanical phenomena in dihydrogen and polyhydride transition metal systems (2001) (1)
Enantioselectivity in the Dihydroxylation of Alkenes by Osmium Complexes (2006) (1)
Protonation of Transition‐Metal Hydrides: A Not so Simple Process (2009) (1)
Homogeneous Computational Catalysis: The Mechanism for Cross-Coupling and Other C-C Bond Formation Processes (2012) (1)
Calculation of reaction Free Energies in Solution: A comparison of Current Approaches (2018) (1)
Cover Feature: New Vistas in Transmetalation with Discrete “AgCF 3 ” Species: Implications in Pd‐Mediated Trifluoromethylation Reactions (Chem. Eur. J. 46/2018) (2018) (1)
A theoretical evaluation of steric and electronic effects on the structure of [OsO (1996) (1)
Mechanism and selectivity of photocatalyzed CO2 reduction by a function-integrated Ru catalyst. (2022) (0)
SYNTHESIS AND REACTIVITY OF OSHC6H4(CH=CHH)(CO)(PPR3I)2 AND THE FORMATO COMPOUNDS OS(E)-CH=CHPH(ETA 2-2-O2CH)-(CO)(PPR3I)2 AND OSH(ETA 2-O2CH)(CO)(PP R3I)2 (1997) (0)
Functionalization of Carbazoles : A Kinetic and Computational Investigation (2018) (0)
Advances in Organoboron Chemistry towards Organic Synthesis — Abstracts (2019) (0)
Reaction of Alkynes and Azides: Not Triazoles Through Copper—Acetylides but Oxazoles Through Copper—Nitrene Intermediates. (2014) (0)
When the MO-SCF procedure is not required: Thinking instead of computing (1990) (0)
Oxidovanadium(IV) sulfate catalyses light-driven C–N bond formation (2023) (0)
Generating Fischer-Type Rh-Carbenes with Rh-Carbynoids (2023) (0)
large_basis_B-4-Br_transNiBrPhIMes2_bb (2018) (0)
Comprehensive Mechanistic Scenario for the Cu-Mediated Asymmetric Propargylic Sulfonylation Forging Tertiary Carbon Stereocenters. (2023) (0)
Redefining the Mechanistic Scenario of Carbon−Sulfur Nucleophilic Coupling via High‐Valent Cp*Co IV Species (2021) (0)
Computational Studies on Asymmetric Reactions with Sulfur Reagents (2009) (0)
Cover Picture: Measuring the Relative Reactivity of the Carbon–Hydrogen Bonds of Alkanes as Nucleophiles (Angew. Chem. Int. Ed. 42/2018) (2018) (0)
large_basis_A-6-I_NiIITMe2_bb (2018) (0)
Non-innocent Role of the Halide Ligand in the Copper-Catalyzed Olefin Aziridination Reaction (2022) (0)
MT-to-WO_Cu-cat (2019) (0)
CCDC 1439608: Experimental Crystal Structure Determination (2016) (0)
Factors Driving the Ni/Cu Cooperative Asymmetric Propargylation of Aldimine Esters (2023) (0)
Ru-polymer-surface (2020) (0)
Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles (2018) (0)
CCDC 1439607: Experimental Crystal Structure Determination (2016) (0)
large_basis_B-4-Cl_transNiClPhIMes2_bb (2018) (0)
Rhodium Diphosphine Hydroformylation (2002) (0)
Keiji Morokuma (1934-2017) (2017) (0)
Triad-ate-type-complexes (2019) (0)
The Role of Cyclobutenes in Gold(I)‐Catalyzed Skeletal Rearrangement of 1,6‐Enynes. (2013) (0)
A computational study on the acceleration of the Prins reaction by indium trichloride (2004) (0)
Room Temperature Magnetoresistance in Single-Molecule Devices (2015) (0)
Hydrocarbon Functionalization by Late‐Metal Boryls and Chemistry of Titanocene‐Bound Catecholborane (1997) (0)
Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results. (2021) (0)
On the Use of Thermodynamic Cycles for the Calculation of Standard Potentials for the Oxidation of Solid Metals in Solution. (2018) (0)
Computational insights into metal-catalyzed asymmetric hydrogenation (2021) (0)
Spotlights on Recent JACS Publications. (2018) (0)
large_basis_C-2-Cl_NiIXy2_e2PhCl_bb (2018) (0)
Origin of the selectivity in the ring-closing metathesis step of the synthesis of (−)-callyspongiolide: Formation of fourteen-versus eight-membered rings (2022) (0)
Back Cover: The Transmetalation Process in Suzuki–Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate (ChemCatChem 11/2014) (2014) (0)
Mechanistic Studies on the Synthesis of Pyrrolidines and Piperidines via Copper-Catalyzed Intramolecular C–H Amination (2022) (0)
Competitive and Selective Csp3—Br versus Csp2—Br Bond Activation in Palladium‐Catalyzed Suzuki Cross‐Coupling: An Experimental and Theoretical Study of the Role of Phosphine Ligands. (2011) (0)
Structure and bonding in a cyclobutyl tris(pyrazolyl)boratoniobium complex and the variation in agostic behaviour with ring size in the series Tp(Me2)NbCl(c-C(n)H(2n-1))(MeC[triple bond]CMe), n = 3-6. (2006) (0)
2 Mechanistic Aspects of Carbon–Boron Bond Formation (2020) (0)
Molecular Hydrogen as a Ligand in Transition Metal Complexes (1991) (0)
[(NHC)Au(I)]‐Catalyzed Formation of Conjugated Enones and Enals: An Experimental and Computational Study. (2007) (0)
An oscillating C22? unit inside a copper rectangleElectronic supplementary information (ESI) available: NMR spectra and computational details. See http://www.rsc.org/suppdata/cc/b3/b301842c/ (2003) (0)
The Mechanism of By-side Reactions in Alkane C-H Bond Functionalization by Coinage Homoscorpionate Complexes : A DFT study (2015) (0)
Highly Modular P—OP Ligands for Asymmetric Hydrogenation: Synthesis, Catalytic Activity, and Mechanism. (2010) (0)
Light-Activated Oxidation of the Ligand of an Iron(III) Complex (2017) (0)
large_basis_TS-B-5-6-Cl_NiIMes2_ossts_PhCl_t_oss_bb (2018) (0)
Modular Synthesis of P-OP Ligands and Applicationin Asymmetric Hydrogenation (2010) (0)
Cover Feature: Exploring the Role of Coinage Metalates in Trifluoromethylation: A Combined Experimental and Theoretical Study (Chem. Eur. J. 40/2019) (2019) (0)
ioChem-BD Find central service (2017) (0)
An unprecedented alpha-C-C agostic interaction in a cyclopropyl tris(pyrazolyl)boratoniobium complex. (2003) (0)
Titelbild: Measuring the Relative Reactivity of the Carbon–Hydrogen Bonds of Alkanes as Nucleophiles (Angew. Chem. 42/2018) (2018) (0)

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What Schools Are Affiliated With Feliu Maseras?

Feliu Maseras is affiliated with the following schools:

University of York
University of California, Berkeley
Zhengzhou University
Autonomous University of Barcelona
Rennes 2 University
University of Girona
University of Huelva
University of Barcelona