| Year |
Citation |
Score |
| 2022 |
Rodríguez MR, M Rodríguez A, López-Resano S, Pericàs MA, Díaz-Requejo MM, Maseras F, Pérez PJ. Non-innocent Role of the Halide Ligand in the Copper-Catalyzed Olefin Aziridination Reaction. Acs Catalysis. 13: 706-713. PMID 37808365 DOI: 10.1021/acscatal.2c05069 |
0.309 |
|
| 2022 |
Muñoz-Molina JM, Bafaluy D, Funes-Ardoiz I, de Aguirre A, Maseras F, Belderrain TR, Pérez PJ, Muñiz K. Mechanistic Studies on the Synthesis of Pyrrolidines and Piperidines via Copper-Catalyzed Intramolecular C-H Amination. Organometallics. 41: 1099-1105. PMID 35572769 DOI: 10.1021/acs.organomet.2c00095 |
0.311 |
|
| 2022 |
Zhang YQ, Li YY, Maseras F, Liao RZ. Mechanism and selectivity of photocatalyzed CO reduction by a function-integrated Ru catalyst. Dalton Transactions (Cambridge, England : 2003). PMID 35168249 DOI: 10.1039/d1dt03825g |
0.311 |
|
| 2021 |
Greaves ME, Ronson TO, Maseras F, Nelson DJ. The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction May Be Reversible. Organometallics. 40: 1997-2007. PMID 34295014 DOI: 10.1021/acs.organomet.1c00280 |
0.301 |
|
| 2021 |
Álvarez M, Besora M, Molina F, Maseras F, Belderrain TR, Pérez PJ. Two Copper-Carbenes from One Diazo Compound. Journal of the American Chemical Society. PMID 33733762 DOI: 10.1021/jacs.1c01483 |
0.317 |
|
| 2020 |
Greaves ME, Ronson TO, Lloyd-Jones GC, Maseras F, Sproules S, Nelson DJ. Unexpected Nickel Complex Speciation Unlocks Alternative Pathways for the Reactions of Alkyl Halides with dppf-Nickel(0). Acs Catalysis. 10: 10717-10725. PMID 32983589 DOI: 10.1021/Acscatal.0C02514 |
0.618 |
|
| 2020 |
Rodríguez MR, Besora M, Molina F, Maseras F, Diaz-Requejo MM, Pérez PJ. Intermolecular Allene Functionalization by Silver-Nitrene Catalysis. Journal of the American Chemical Society. PMID 32590895 DOI: 10.1021/Jacs.0C04395 |
0.403 |
|
| 2020 |
Pérez-Soto R, Besora M, Maseras F. The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction. Organic Letters. PMID 32101443 DOI: 10.1021/Acs.Orglett.0C00367 |
0.377 |
|
| 2020 |
Bordiga S, Chang S, Chen J, Crudden C, Dey A, Fornasiero P, Gunnoe TB, Jones CW, Linic S, Ma D, Maseras F, Ooi T, Cuenya BR, Sautet P, Scott SL, et al. Excellence versus Diversity? Not an Either/Or Choice Acs Catalysis. 10: 7310-7311. DOI: 10.1021/Acscatal.0C02590 |
0.451 |
|
| 2019 |
Gevorgyan A, Obst MF, Guttormsen Y, Maseras F, Hopmann KH, Bayer A. Caesium fluoride-mediated hydrocarboxylation of alkenes and allenes: scope and mechanistic insights. Chemical Science. 10: 10072-10078. PMID 32055361 DOI: 10.1039/C9Sc02467K |
0.402 |
|
| 2019 |
Pérez PJ, Besora M, Olmos A, Gava R, Noverges B, Asensio G, Caballero A, Maseras F. A quantitative model for alkane nucleophilicity based on C-H bond structural/topological descriptors. Angewandte Chemie (International Ed. in English). PMID 31826300 DOI: 10.1002/Anie.201914386 |
0.378 |
|
| 2019 |
Besora M, Maseras F. The diverse mechanisms for the oxidative addition of C-Br bonds to Pd(PR) and Pd(PR) complexes. Dalton Transactions (Cambridge, England : 2003). PMID 31599918 DOI: 10.1039/C9Dt03155C |
0.428 |
|
| 2019 |
Gimenez-Nueno I, Guasch J, Funes-Ardoiz I, Maseras F, Matheu I, Castillón S, Díaz Y. Enantioselective Synthesis of 3-Heterosubstituted-2-amino-1-ols by Sequential Metal-free Diene Aziridination/Kinetic Resolution. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31283057 DOI: 10.1002/Chem.201902734 |
0.334 |
|
| 2019 |
Wang S, Rodríguez-Escrich C, Fianchini M, Maseras F, Pericàs MA. Diastereodivergent Enantioselective [8 + 2] Annulation of Tropones and Enals Catalyzed by N-Heterocyclic Carbenes. Organic Letters. PMID 31013111 DOI: 10.1021/Acs.Orglett.9B00906 |
0.379 |
|
| 2019 |
Pérez PJ, Maseras F, Muñiz K, Belderrain T, Bafaluy D, Muñoz-Molina JM, Funes-Ardoiz I, Herold S, de Aguirre AJ, Zhang H. Copper-Catalyzed N-F Bond Activation for Uniform Intramolecular C-H Amination to Pyrrolidines and Piperidines. Angewandte Chemie (International Ed. in English). PMID 30997949 DOI: 10.1002/Anie.201902716 |
0.365 |
|
| 2019 |
Martínez de Salinas S, Mudarra ÁL, Odena C, Martínez Belmonte M, Benet-Buchholz J, Maseras F, Perez-Temprano MH. Exploring the role of coinage metallates in trifluorometalation: a combined experimental and theoretical study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30714647 DOI: 10.1002/Chem.201900496 |
0.349 |
|
| 2019 |
de Aguirre A, Funes-Ardoiz I, Maseras F. Four Oxidation States in a Single Photoredox Nickel-Based Catalytic Cycle: A Computational Study. Angewandte Chemie (International Ed. in English). PMID 30675986 DOI: 10.1002/Anie.201814233 |
0.364 |
|
| 2019 |
Balcells D, Clot E, Macgregor SA, Maseras F, Perrin L. A Career in Catalysis: Odile Eisenstein Acs Catalysis. 9: 10375-10388. DOI: 10.1021/Acscatal.9B02498 |
0.686 |
|
| 2019 |
Harvey JN, Himo F, Maseras F, Perrin L. Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis Acs Catalysis. 9: 6803-6813. DOI: 10.1021/Acscatal.9B01537 |
0.654 |
|
| 2019 |
Fianchini M, Maseras F. DFT characterization of the mechanism for Staudinger/aza-Wittig tandem organocatalysis Tetrahedron. 75: 1852-1859. DOI: 10.1016/J.Tet.2019.02.018 |
0.388 |
|
| 2019 |
Salinas SMd, Mudarra ÁL, Odena C, Belmonte MM, Benet‐Buchholz J, Maseras F, Pérez‐Temprano MH. Cover Feature: Exploring the Role of Coinage Metalates in Trifluoromethylation: A Combined Experimental and Theoretical Study (Chem. Eur. J. 40/2019) Chemistry: a European Journal. 25: 9343-9343. DOI: 10.1002/Chem.201902672 |
0.31 |
|
| 2018 |
Lakuntza O, Besora M, Maseras F. Searching for Hidden Descriptors in the Metal-Ligand Bond through Statistical Analysis of Density Functional Theory (DFT) Results. Inorganic Chemistry. PMID 30444606 DOI: 10.1021/Acs.Inorgchem.8B02372 |
0.398 |
|
| 2018 |
Funes-Ardoiz I, Maseras F. On the Use of Thermodynamic Cycles for the Calculation of Standard Potentials for the Oxidation of Solid Metals in Solution. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30421482 DOI: 10.1002/Cphc.201800877 |
0.329 |
|
| 2018 |
Wegeberg C, Fernández-Alvarez VM, de Aguirre A, Frandsen C, Browne WR, Maseras F, McKenzie CJ. Photoinduced O-Dependent Stepwise Oxidative Deglycination of a Nonheme Iron(III) Complex. Journal of the American Chemical Society. PMID 30347152 DOI: 10.1021/Jacs.8B07455 |
0.316 |
|
| 2018 |
Nelson DJ, Maseras F. Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides. Chemical Communications (Cambridge, England). PMID 30182104 DOI: 10.1039/C8Cc06379F |
0.422 |
|
| 2018 |
Sameera WMC, Maseras F. Expanding the range of force fields available for ONIOM calculations: the SICTWO interface. Journal of Chemical Information and Modeling. PMID 30137980 DOI: 10.1021/Acs.Jcim.8B00332 |
0.766 |
|
| 2018 |
Pérez PJ, Olmos A, Gava R, Noverges B, Belleza D, Jacob K, Besora M, Sameera WMC, Etienne M, Maseras F, Asensio G, Caballero A. Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles. Angewandte Chemie (International Ed. in English). PMID 30015368 DOI: 10.1002/Anie.201807448 |
0.785 |
|
| 2018 |
Fernández-Alvarez VM, Ho SKY, Britovsek GJP, Maseras F. A DFT-based mechanistic proposal for the light-driven insertion of dioxygen into Pt(ii)-C bonds. Chemical Science. 9: 5039-5046. PMID 29938033 DOI: 10.1039/C8Sc01161C |
0.424 |
|
| 2018 |
Jones A, Rank C, Becker Y, Malchau C, Funes-Ardoiz I, Maseras F, Patureau FW. Accelerated Ru-Cu trinuclear cooperative C-H bond functionalization of carbazoles: a kinetic and computational investigation. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29928784 DOI: 10.1002/Chem.201802886 |
0.402 |
|
| 2018 |
Perez-Temprano MH, Martínez de Salinas S, Mudarra AL, Benet-Buchholz J, Parella T, Maseras F. New vistas in transmetalation with discrete "AgCF₃" species: Implications in Pd-mediated trifluoromethylation reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29790613 DOI: 10.1002/Chem.201802586 |
0.329 |
|
| 2018 |
Funes-Ardoiz I, Maseras F. Computational Characterization of the Mechanism for the Oxidative Coupling of Benzoic Acid and Alkynes by Rh/Cu and Rh/Ag Systems. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29528147 DOI: 10.1002/Chem.201800627 |
0.347 |
|
| 2018 |
Guasch J, Giménez I, Funes-Ardoiz I, Matheu I, Maseras F, Castillón S, Díaz Y, Bernús M. Enantioselective Synthesis of Aminodiols by Sequential Rh-Catalysed Oxyamination/Kinetic Resolution. Expanding the Substrate Scope of Amidine-Based Catalysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29341304 DOI: 10.1002/Chem.201705670 |
0.333 |
|
| 2018 |
Guo W, Kuniyil R, Gómez JE, Maseras F, Kleij AW. A Domino Process towards Functionally Dense Quaternary Carbons through Pd-Catalyzed Decarboxylative Csp3-Csp3 Bond Formation. Journal of the American Chemical Society. PMID 29337542 DOI: 10.1021/Jacs.7B12608 |
0.367 |
|
| 2018 |
Besora M, Vidossich P, Lledos A, Ujaque G, Maseras F. On the Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches. The Journal of Physical Chemistry. A. PMID 29319307 DOI: 10.1021/Acs.Jpca.7B11580 |
0.342 |
|
| 2018 |
Toledo A, Funes-Ardoiz I, Maseras F, Albéniz AC. Palladium-Catalyzed Aerobic Homocoupling of Alkynes: Full Mechanistic Characterization of a More Complex Oxidase-Type Behavior Acs Catalysis. 8: 7495-7506. DOI: 10.1021/Acscatal.8B01540 |
0.366 |
|
| 2018 |
Rull SG, Funes-Ardoiz I, Maya C, Maseras F, Fructos MR, Belderrain TR, Nicasio MC. Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Nonradical Ni(0)/Ni(II) Pathway Acs Catalysis. 8: 3733-3742. DOI: 10.1021/Acscatal.8B00856 |
0.43 |
|
| 2018 |
Royes J, Ni S, Farré A, La Cascia E, Carbó JJ, Cuenca AB, Maseras F, Fernández E. Copper-Catalyzed Borylative Ring Closing C–C Coupling toward Spiro- and Dispiroheterocycles Acs Catalysis. 8: 2833-2838. DOI: 10.1021/Acscatal.8B00257 |
0.345 |
|
| 2018 |
Biosca M, Margalef J, Caldentey X, Besora M, Rodríguez-Escrich C, Saltó J, Cambeiro XC, Maseras F, Pàmies O, Diéguez M, Pericàs MA. Computationally Guided Design of a Readily Assembled Phosphite–Thioether Ligand for a Broad Range of Pd-Catalyzed Asymmetric Allylic Substitutions Acs Catalysis. 8: 3587-3601. DOI: 10.1021/Acscatal.7B04192 |
0.398 |
|
| 2018 |
Funes-Ardoiz I, Maseras F. Oxidative Coupling Mechanisms: Current State of Understanding Acs Catalysis. 8: 1161-1172. DOI: 10.1021/Acscatal.7B02974 |
0.342 |
|
| 2018 |
de Aguirre A, Díez-González S, Maseras F, Martín M, Sola E. The Acetate Proton Shuttle between Mutually Trans Ligands Organometallics. 37: 2645-2651. DOI: 10.1021/Acs.Organomet.8B00417 |
0.427 |
|
| 2018 |
Olmos A, Gava R, Noverges B, Bellezza D, Jacob K, Besora M, Sameera WMC, Etienne M, Maseras F, Asensio G, Caballero A, Pérez PJ. Cover Picture: Measuring the Relative Reactivity of the Carbon–Hydrogen Bonds of Alkanes as Nucleophiles (Angew. Chem. Int. Ed. 42/2018) Angewandte Chemie International Edition. 57: 13693-13693. DOI: 10.1002/Anie.201810391 |
0.318 |
|
| 2018 |
Olmos A, Gava R, Noverges B, Bellezza D, Jacob K, Besora M, Sameera WMC, Etienne M, Maseras F, Asensio G, Caballero A, Pérez PJ. Titelbild: Measuring the Relative Reactivity of the Carbon–Hydrogen Bonds of Alkanes as Nucleophiles (Angew. Chem. 42/2018) Angewandte Chemie. 130: 13885-13885. DOI: 10.1002/Ange.201810391 |
0.319 |
|
| 2017 |
Maseras F, Funes I, Nelson D. Mechanisms of Oxidative Addition to [Ni(PMe3)4]: The Special Role of the Tris(Phosphine) Intermediate. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29053182 DOI: 10.1002/Chem.201702331 |
0.397 |
|
| 2017 |
Fernandez-Alvarez VM, Maseras F. Computational characterization of the mechanism for the light-driven catalytic trichloromethylation of acylpyridines. Organic & Biomolecular Chemistry. PMID 28980695 DOI: 10.1039/C7Ob01826F |
0.463 |
|
| 2017 |
Pérez PJ, Diaz-Requejo MM, Rodríguez MR, Beltrán Á, Alvarez E, Mudarra A, Maseras F. Catalytic Nitrene Transfer To Alkynes: A Novel and Versatile Route for the Synthesis of Sulfinamides and iso-Thiazoles. Angewandte Chemie (International Ed. in English). PMID 28707748 DOI: 10.1002/Anie.201705664 |
0.383 |
|
| 2017 |
de Orbe ME, Amenós L, Kirillova MS, Wang Y, López-Carrillo V, Maseras F, Echavarren AM. Cyclobutene vs. 1,3-Diene Formation in the Gold-Catalyzed Reaction of Alkynes with Alkenes: The Complete Mechanistic Picture. Journal of the American Chemical Society. PMID 28700226 DOI: 10.1021/Jacs.7B03005 |
0.393 |
|
| 2017 |
Dell'Amico L, Fernández-Alvarez VM, Maseras F, Melchiorre P. Light-Driven Enantioselective Organocatalytic β-Benzylation of Enals. Angewandte Chemie (International Ed. in English). PMID 28185401 DOI: 10.1002/Anie.201612159 |
0.317 |
|
| 2017 |
Maestre L, Dorel R, Pablo O, Escofet I, Sameera WM, Álvarez E, Maseras F, Diaz-Requejo MM, Echavarren AM, Pérez PJ. Functional-Group-Tolerant, Silver-Catalyzed N-N Bond Formation by Nitrene Transfer to Amines. Journal of the American Chemical Society. PMID 28099010 DOI: 10.1021/Jacs.6B08219 |
0.781 |
|
| 2017 |
Funes-Ardoiz I, Garrido-Barros P, Llobet A, Maseras F. Single Electron Transfer Steps in Water Oxidation Catalysis. Redefining the Mechanistic Scenario Acs Catalysis. 7: 1712-1719. DOI: 10.1021/Acscatal.6B03253 |
0.404 |
|
| 2017 |
Sameera WMC, Senevirathne B, Andersson S, Maseras F, Nyman G. ONIOM(QM:AMOEBA09) Study on Binding Energies and Binding Preference of OH, HCO, and CH3 Radicals on Hexagonal Water Ice (Ih) The Journal of Physical Chemistry C. 121: 15223-15232. DOI: 10.1021/Acs.Jpcc.7B04105 |
0.557 |
|
| 2017 |
Kuniyil R, Maseras F. Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes Theoretical Chemistry Accounts. 136. DOI: 10.1007/S00214-017-2097-8 |
0.364 |
|
| 2016 |
Guo W, Martínez-Rodríguez L, Kuniyil R, Martin E, Escudero-Adán EC, Maseras F, Kleij AW. Stereoselective and Versatile Preparation of Tri- and Tetra-Substituted Allylic Amine Scaffolds under Mild Conditions. Journal of the American Chemical Society. PMID 27551931 DOI: 10.1021/Jacs.6B07382 |
0.383 |
|
| 2016 |
Funes-Ardoiz I, Sameera WM, Romero RM, Martínez C, Souto JA, Sampedro D, Muñiz K, Maseras F. DFT Rationalization of the Diverse Outcomes of the Iodine(III)-Mediated Oxidative Amination of Alkenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27106535 DOI: 10.1002/Chem.201600415 |
0.81 |
|
| 2016 |
Funes-Ardoiz I, Maseras F. Cooperative Reductive Elimination: The Missing Piece in the Oxidative-Coupling Mechanistic Puzzle. Angewandte Chemie (International Ed. in English). PMID 26806472 DOI: 10.1002/Anie.201510540 |
0.391 |
|
| 2016 |
Fructos MR, Besora M, Braga AAC, Díaz-Requejo MM, Maseras F, Pérez PJ. Mechanistic Studies on Gold-Catalyzed Direct Arene C–H Bond Functionalization by Carbene Insertion: The Coinage-Metal Effect Organometallics. 36: 172-179. DOI: 10.1021/Acs.Organomet.6B00604 |
0.45 |
|
| 2016 |
Jover J, Maseras F. Mechanistic Investigation of Iridium-Catalyzed C–H Borylation of Methyl Benzoate: Ligand Effects in Regioselectivity and Activity Organometallics. 35: 3221-3226. DOI: 10.1021/Acs.Organomet.6B00562 |
0.695 |
|
| 2015 |
Maseras F, Liu C, Besora M. Computational Characterization of the Origin of Selectivity in Cycloaddition Reactions Catalyzed by Phosphoric Acid Derivatives. Chemistry, An Asian Journal. PMID 26663384 DOI: 10.1002/Asia.201501099 |
0.396 |
|
| 2015 |
Garrido-Barros P, Funes-Ardoiz I, Drouet S, Benet-Buchholz J, Maseras F, Llobet A. Redox Non-innocent Ligand Controls Water Oxidation Overpotential in a New Family of Mononuclear Cu-Based Efficient Catalysts. Journal of the American Chemical Society. 137: 6758-61. PMID 25984748 DOI: 10.1021/Jacs.5B03977 |
0.386 |
|
| 2015 |
Fernández-Alvarez VM, Nappi M, Melchiorre P, Maseras F. Computational study with DFT and kinetic models on the mechanism of photoinitiated aromatic perfluoroalkylations. Organic Letters. 17: 2676-9. PMID 25973535 DOI: 10.1021/Acs.Orglett.5B01069 |
0.417 |
|
| 2015 |
Goehry C, Besora M, Maseras F. Computational Study on the Mechanism of the Acceleration of 1,3-Dipolar Cycloaddition inside Cucurbit[6]uril Acs Catalysis. 5: 2445-2451. DOI: 10.1021/Cs501703T |
0.345 |
|
| 2015 |
Besora M, Braga AAC, Sameera WMC, Urbano J, Fructos MR, Pérez PJ, Maseras F. A computational view on the reactions of hydrocarbons with coinage metal complexes Journal of Organometallic Chemistry. 784: 2-12. DOI: 10.1016/J.Jorganchem.2014.10.009 |
0.806 |
|
| 2014 |
Jover J, Maseras F. Computational characterization of the mechanism for coinage-metal-catalyzed carboxylation of terminal alkynes. The Journal of Organic Chemistry. 79: 11981-7. PMID 25243332 DOI: 10.1021/Jo501837P |
0.716 |
|
| 2014 |
Fernández-Alvarez VM, de la Fuente V, Godard C, Castillón S, Claver C, Maseras F, Carbó JJ. Pd-catalysed mono- and dicarbonylation of aryl iodides: insights into the mechanism and the selectivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 10982-9. PMID 25048816 DOI: 10.1002/Chem.201403022 |
0.386 |
|
| 2014 |
Carmona D, Lamata MP, Sánchez A, Viguri F, Rodríguez R, Oro LA, Liu C, Díez-González S, Maseras F. Chiral transition-metal complexes as Brønsted-acid catalysts for the asymmetric Friedel-Crafts hydroxyalkylation of indoles. Dalton Transactions (Cambridge, England : 2003). 43: 11260-8. PMID 24902782 DOI: 10.1039/C4Dt00556B |
0.418 |
|
| 2014 |
Llaveria J, Beltrán Á, Sameera WM, Locati A, Díaz-Requejo MM, Matheu MI, Castillón S, Maseras F, Pérez PJ. Chemo-, regio-, and stereoselective silver-catalyzed aziridination of dienes: scope, mechanistic studies, and ring-opening reactions. Journal of the American Chemical Society. 136: 5342-50. PMID 24621209 DOI: 10.1021/Ja412547R |
0.804 |
|
| 2014 |
Haldón E, Besora M, Cano I, Cambeiro XC, Pericàs MA, Maseras F, Nicasio MC, Pérez PJ. Reaction of alkynes and azides: not triazoles through copper-acetylides but oxazoles through copper-nitrene intermediates. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 3463-74. PMID 24616053 DOI: 10.1002/Chem.201303737 |
0.384 |
|
| 2014 |
Livendahl M, Goehry C, Maseras F, Echavarren AM. Rationale for the sluggish oxidative addition of aryl halides to Au(I). Chemical Communications (Cambridge, England). 50: 1533-6. PMID 24382586 DOI: 10.1039/C3Cc48914K |
0.361 |
|
| 2014 |
Nova A, Suh HW, Schmeier TJ, Guard LM, Eisenstein O, Hazari N, Maseras F. 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. Angewandte Chemie (International Ed. in English). 53: 1103-8. PMID 24338980 DOI: 10.1002/Anie.201307618 |
0.517 |
|
| 2014 |
Jover J, Spuhler P, Zhao L, McArdle C, Maseras F. Toward a mechanistic understanding of oxidative homocoupling: The Glaser-Hay reaction Catalysis Science and Technology. 4: 4200-4209. DOI: 10.1039/C4Cy00322E |
0.678 |
|
| 2014 |
Hu Y, Romero N, Dinoi C, Vendier L, Mallet-Ladeira S, McGrady JE, Locati A, Maseras F, Etienne M. β-H abstraction/1,3-CH bond addition as a mechanism for the activation of CH bonds at early transition metal centers Organometallics. 33: 7270-7278. DOI: 10.1021/Om501056B |
0.377 |
|
| 2014 |
Jover J, Miloserdov FM, Benet-Buchholz J, Grushin VV, Maseras F. On the feasibility of nickel-catalyzed trifluoromethylation of aryl halides Organometallics. 33: 6531-6543. DOI: 10.1021/Om5008743 |
0.673 |
|
| 2014 |
Corro M, Besora M, Maya C, Álvarez E, Urbano J, Fructos MR, Maseras F, Pérez PJ. Catalytic copper-mediated ring opening and functionalization of benzoxazoles Acs Catalysis. 4: 4215-4222. DOI: 10.1021/Cs5012519 |
0.381 |
|
| 2014 |
Ortuño MA, Lledós A, Maseras F, Ujaque G. Back Cover: The Transmetalation Process in Suzuki-Miyaura Reactions: Calculations Indicate Lower Barrier via Boronate Intermediate (ChemCatChem 11/2014) Chemcatchem. 6: 3264-3264. DOI: 10.1002/Cctc.201490067 |
0.362 |
|
| 2014 |
Ortuño MA, Lledós A, Maseras F, Ujaque G. The transmetalation process in Suzuki-Miyaura reactions: Calculations indicate lower barrier via boronate intermediate Chemcatchem. 6: 3132-3138. DOI: 10.1002/Cctc.201402326 |
0.4 |
|
| 2014 |
Gava R, Fuentes MA, Besora M, Belderrain TR, Jacob K, Maseras F, Etienne M, Caballero A, Pérez PJ. Silver-catalyzed functionalization of esters by carbene transfer: The role of ylide zwitterionic intermediates Chemcatchem. 6: 2206-2210. DOI: 10.1002/Cctc.201402241 |
0.382 |
|
| 2013 |
Jover J, Maseras F. Computational characterization of a mechanism for the copper-catalyzed aerobic oxidative trifluoromethylation of terminal alkynes. Chemical Communications (Cambridge, England). 49: 10486-8. PMID 24087833 DOI: 10.1039/C3Cc44648D |
0.694 |
|
| 2013 |
García-Melchor M, Braga AA, Lledós A, Ujaque G, Maseras F. Computational perspective on Pd-catalyzed C-C cross-coupling reaction mechanisms. Accounts of Chemical Research. 46: 2626-34. PMID 23848308 DOI: 10.1021/Ar400080R |
0.422 |
|
| 2013 |
Rivilla I, Sameera WM, Alvarez E, Díaz-Requejo MM, Maseras F, Pérez PJ. Catalytic cross-coupling of diazo compounds with coinage metal-based catalysts: an experimental and theoretical study. Dalton Transactions (Cambridge, England : 2003). 42: 4132-8. PMID 23328754 DOI: 10.1039/C2Dt32439C |
0.794 |
|
| 2013 |
Maestre L, Sameera WM, Díaz-Requejo MM, Maseras F, Pérez PJ. A general mechanism for the copper- and silver-catalyzed olefin aziridination reactions: concomitant involvement of the singlet and triplet pathways. Journal of the American Chemical Society. 135: 1338-48. PMID 23276287 DOI: 10.1021/Ja307229E |
0.807 |
|
| 2013 |
Vikse K, Naka T, McIndoe JS, Besora M, Maseras F. Oxidative additions of aryl halides to palladium proceed through the monoligated complex Chemcatchem. 5: 3604-3609. DOI: 10.1002/Cctc.201300723 |
0.384 |
|
| 2012 |
Whiteoak CJ, Nova A, Maseras F, Kleij AW. Merging sustainability with organocatalysis in the formation of organic carbonates by using CO(2) as a feedstock. Chemsuschem. 5: 2032-8. PMID 22945474 DOI: 10.1002/Cssc.201200255 |
0.333 |
|
| 2012 |
Dobereiner GE, Wu J, Manas MG, Schley ND, Takase MK, Crabtree RH, Hazari N, Maseras F, Nova A. Mild, reversible reaction of iridium(III) amido complexes with carbon dioxide. Inorganic Chemistry. 51: 9683-93. PMID 22928527 DOI: 10.1021/Ic300923C |
0.339 |
|
| 2012 |
Escribano-Cuesta A, Pérez-Galán P, Herrero-Gómez E, Sekine M, Braga AA, Maseras F, Echavarren AM. The role of cyclobutenes in gold(I)-catalysed skeletal rearrangement of 1,6-enynes. Organic & Biomolecular Chemistry. 10: 6105-11. PMID 22648404 DOI: 10.1039/C2Ob25419K |
0.347 |
|
| 2012 |
Schmeier TJ, Nova A, Hazari N, Maseras F. Synthesis of PCP-supported nickel complexes and their reactivity with carbon dioxide. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 6915-27. PMID 22528041 DOI: 10.1002/Chem.201103992 |
0.349 |
|
| 2012 |
Lakuntza O, Matxain JM, Ruipérez F, Besora M, Maseras F, Ugalde JM, Schlangen M, Schwarz H. A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]+. Physical Chemistry Chemical Physics : Pccp. 14: 9306-10. PMID 22307359 DOI: 10.1039/C2Cp23502A |
0.415 |
|
| 2012 |
Planas N, Christian G, Roeser S, Mas-Marzá E, Kollipara MR, Benet-Buchholz J, Maseras F, Llobet A. Substitution reactions in dinuclear Ru-Hbpp complexes: an evaluation of through-space interactions. Inorganic Chemistry. 51: 1889-901. PMID 22242940 DOI: 10.1021/Ic202225G |
0.374 |
|
| 2012 |
Gourlaouen C, Braga AAC, Ujaque G, Maseras F. Homogeneous computational catalysis: The mechanism for cross-coupling and other C-C bond formation processes Nato Science For Peace and Security Series B: Physics and Biophysics. 185-206. DOI: 10.1007/978-94-007-5548-2-11 |
0.588 |
|
| 2012 |
Sameera WMC, Maseras F. Transition metal catalysis by density functional theory and density functional theory/molecular mechanics Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 375-385. DOI: 10.1002/Wcms.1092 |
0.795 |
|
| 2011 |
Besora M, Gourlaouen C, Yates B, Maseras F. Phosphine and solvent effects on oxidative addition of CH3Br to Pd(PR3) and Pd(PR3)2 complexes. Dalton Transactions (Cambridge, England : 2003). 40: 11089-94. PMID 21860869 DOI: 10.1039/C1Dt10983A |
0.617 |
|
| 2011 |
Fjermestad T, Pericàs MA, Maseras F. A computational study on the role of chiral N-oxides in enantioselective Pauson-Khand reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 10050-7. PMID 21774007 DOI: 10.1002/Chem.201101166 |
0.375 |
|
| 2011 |
Sameera WM, Maseras F. Quantum mechanics/molecular mechanics methods can be more accurate than full quantum mechanics in systems involving dispersion correlations. Physical Chemistry Chemical Physics : Pccp. 13: 10520-6. PMID 21512705 DOI: 10.1039/C0Cp02957B |
0.757 |
|
| 2011 |
Muñoz-Molina JM, Sameera WM, Álvarez E, Maseras F, Belderrain TR, Pérez PJ. Mechanistic and computational studies of the atom transfer radical addition of CCl4 to styrene catalyzed by copper homoscorpionate complexes. Inorganic Chemistry. 50: 2458-67. PMID 21319785 DOI: 10.1021/Ic102279W |
0.792 |
|
| 2011 |
Pérez-Galán P, Herrero-Gómez E, Hog DT, Martin NJA, Maseras F, Echavarrenx AM. Mechanism of the gold-catalyzed cyclopropanation of alkenes with 1,6-enynes Chemical Science. 2: 141-149. DOI: 10.1039/C0Sc00335B |
0.373 |
|
| 2011 |
Boulho C, Vendier L, Etienne M, Locati A, Maseras F, McGrady JE. Aromatic versus benzylic CH bond activation of alkylaromatics by a transient η2-cyclopropene complex Organometallics. 30: 3999-4007. DOI: 10.1021/Om200199E |
0.322 |
|
| 2011 |
Besora M, Braga AAC, Ujaque G, Maseras F, Lledós A. The importance of conformational search: A test case on the catalytic cycle of the Suzuki-Miyaura cross-coupling Theoretical Chemistry Accounts. 128: 639-646. DOI: 10.1007/S00214-010-0823-6 |
0.341 |
|
| 2011 |
Pérez-Galán P, Delpont N, Herrero-Gómez E, Maseras F, Echavarren A. Corrigendum: Metal-Arene Interactions in Dialkylbiarylphosphane Complexes of Copper, Silver, and Gold Chemistry - a European Journal. 17: 12537-12537. DOI: 10.1002/Chem.201190233 |
0.33 |
|
| 2011 |
Braga AAC, Caballero A, Urbano J, Diaz-Requejo MM, Pérez PJ, Maseras F. Mechanism of Side Reactions in Alkane C-H Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes-A DFT Study Chemcatchem. 3: 1646-1652. DOI: 10.1002/Cctc.201100082 |
0.446 |
|
| 2010 |
Mollar C, Besora M, Maseras F, Asensio G, Medio-Simón M. 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. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 13390-7. PMID 20931565 DOI: 10.1002/Chem.201001113 |
0.374 |
|
| 2010 |
Boulho C, Oulié P, Vendier L, Etienne M, Pimienta V, Locati A, Bessac F, Maseras F, Pantazis DA, McGrady JE. C-H bond activation of benzene by unsaturated η2-cyclopropene and η2-benzyne complexes of niobium. Journal of the American Chemical Society. 132: 14239-50. PMID 20858013 DOI: 10.1021/Ja1061505 |
0.382 |
|
| 2010 |
Fuentes B, García-Melchor M, Lledós A, Maseras F, Casares JA, Ujaque G, Espinet P. Palladium round trip in the Negishi coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: an experimental and DFT study of the transmetalation step. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 8596-9. PMID 20623568 DOI: 10.1002/Chem.201001332 |
0.333 |
|
| 2010 |
Christian GJ, Llobet A, Maseras F. Mechanistic study of amine to imine oxidation in a dinuclear Cu(II) complex containing an octaaza dinucleating ligand. Inorganic Chemistry. 49: 5977-85. PMID 20536143 DOI: 10.1021/Ic100502X |
0.408 |
|
| 2010 |
Planas N, Christian GJ, Mas-Marzá E, Sala X, Fontrodona X, Maseras F, Llobet A. Through-space ligand interactions in enantiomeric dinuclear Ru complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 7965-8. PMID 20533459 DOI: 10.1002/Chem.201000585 |
0.301 |
|
| 2010 |
Fernández-Pérez H, Donald SM, Munslow IJ, Benet-Buchholz J, Maseras F, Vidal-Ferran A. Highly modular P-OP ligands for asymmetric hydrogenation: synthesis, catalytic activity, and mechanism. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 6495-508. PMID 20419713 DOI: 10.1002/Chem.200902915 |
0.387 |
|
| 2010 |
Pérez-Galán P, Delpont N, Herrero-Gómez E, Maseras F, Echavarren AM. Metal-arene interactions in dialkylbiarylphosphane complexes of copper, silver, and gold. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 5324-32. PMID 20394085 DOI: 10.1002/Chem.200903507 |
0.348 |
|
| 2010 |
Martín C, Muñoz-Molina JM, Locati A, Alvarez E, Maseras F, Belderrain TR, Pérez PJ. Copper(I)-olefin complexes: The effect of the trispyrazolylborate ancillary ligand in structure and reactivity Organometallics. 29: 3481-3489. DOI: 10.1021/Om1002705 |
0.408 |
|
| 2010 |
Pérez-Rodríguez M, Braga AAC, De Lera AR, Maseras F, Álvarez R, Espinet P. A DFT study of the effect of the ligands in the reductive elimination from palladium bis(allyl) complexes Organometallics. 29: 4983-4991. DOI: 10.1021/Om1001974 |
0.353 |
|
| 2010 |
Besora M, Vyboishchikov SF, Lledós A, Maseras F, Carmona E, Poveda ML. Mechanism for hydride-assisted rearrangement from ethylidene to ethylene in iridium cationic complexes Organometallics. 29: 2040-2045. DOI: 10.1021/Om1000315 |
0.435 |
|
| 2010 |
Fjermestad T, Perics MA, Maseras F. Origin of enantioselectivity in asymmetric Pauson-Khand reactions catalyzed by [(BINAP)Co2(CO)6] Journal of Molecular Catalysis a: Chemical. 324: 127-132. DOI: 10.1016/J.Molcata.2010.03.006 |
0.399 |
|
| 2010 |
HARTWIG JF, WALTZ KM, MUHORO CN, HE X, EISENSTEIN O, BOSQUE R, MASERAS F. ChemInform Abstract: Hydrocarbon Functionalization by Late-Metal Boryls and Chemistry of Titanocene-Bound Catecholborane Cheminform. 28: no-no. DOI: 10.1002/chin.199740342 |
0.675 |
|
| 2010 |
Pérez-Galán P, Delpont N, Herrero-Gómez E, Maseras F, Echavarren A. Cover Picture: Metal-Arene Interactions in Dialkylbiarylphosphane Complexes of Copper, Silver, and Gold (Chem. Eur. J. 18/2010) Chemistry - a European Journal. 16: 5227-5227. DOI: 10.1002/Chem.201090083 |
0.336 |
|
| 2009 |
Amarante GW, Benassi M, Milagre HM, Braga AA, Maseras F, Eberlin MN, Coelho F. Brønsted acid catalyzed Morita-Baylis-Hillman reaction: a new mechanistic view for thioureas revealed by ESI-MS(/MS) monitoring and DFT calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 12460-9. PMID 19813234 DOI: 10.1002/Chem.200900966 |
0.361 |
|
| 2009 |
Plata JJ, García-Mota M, Braga AA, López N, Maseras F. Vinyl acetate synthesis on homogeneous and heterogeneous Pd-based catalysts: a theoretical analysis on the reaction mechanisms. The Journal of Physical Chemistry. A. 113: 11758-62. PMID 19769362 DOI: 10.1021/Jp902929X |
0.628 |
|
| 2009 |
Christian GJ, Arbuse A, Fontrodona X, Martinez MA, Llobet A, Maseras F. Oxidative dehydrogenation of an amine group of a macrocyclic ligand in the coordination sphere of a Cu(II) complex. Dalton Transactions (Cambridge, England : 2003). 6013-20. PMID 19623402 DOI: 10.1039/B902947H |
0.392 |
|
| 2009 |
Besora M, Lledós A, Maseras F. Protonation of transition-metal hydrides: a not so simple process. Chemical Society Reviews. 38: 957-66. PMID 19421574 DOI: 10.1039/B608404B |
0.383 |
|
| 2009 |
Gourlaouen C, Ujaque G, Lledós A, Medio-Simon M, Asensio G, Maseras F. Why is the Suzuki-Miyaura cross-coupling of sp3 carbons in alpha-bromo sulfoxide systems fast and stereoselective? A DFT study on the mechanism. The Journal of Organic Chemistry. 74: 4049-54. PMID 19405505 DOI: 10.1021/Jo900178C |
0.658 |
|
| 2009 |
Paton RS, Maseras F. Gold(I)-catalyzed intermolecular hydroalkoxylation of allenes: a DFT study. Organic Letters. 11: 2237-40. PMID 19400580 DOI: 10.1021/Ol9004646 |
0.633 |
|
| 2009 |
Pérez-Rodríguez M, Braga AA, Garcia-Melchor M, Pérez-Temprano MH, Casares JA, Ujaque G, de Lera AR, Alvarez R, Maseras F, Espinet P. C-C reductive elimination in palladium complexes, and the role of coupling additives. A DFT study supported by experiment. Journal of the American Chemical Society. 131: 3650-7. PMID 19231862 DOI: 10.1021/Ja808036J |
0.362 |
|
| 2009 |
Fernández R, Grirrane A, Resa I, Rodríguez A, Carmona E, Alvarez E, Gutiérrez-Puebla E, Monge A, López del Amo JM, Limbach HH, Lledós A, Maseras F, del Río D. Structural analysis of zincocenes with substituted cyclopentadienyl rings. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 924-35. PMID 19065696 DOI: 10.1002/Chem.200801917 |
0.343 |
|
| 2009 |
Gourlaouen C, Marion N, Nolan SP, Maseras F. Mechanism of the [(NHC)Au(I)]-catalyzed rearrangement of allylic acetates. A DFT study. Organic Letters. 11: 81-4. PMID 19053735 DOI: 10.1021/Ol802430M |
0.67 |
|
| 2009 |
Urbano J, Braga AAC, Maseras F, Alvarez E, Díaz-Requejo MM, Pérez PJ. The mechanism of the catalytic functionalization of haloalkanes by carbene insertion: An experimental and theoretical study Organometallics. 28: 5968-5981. DOI: 10.1021/Om9006888 |
0.446 |
|
| 2009 |
Pandey KK, Lledós A, Maseras F. 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-C 5Me5)}]+, [(η5-C 5H5)(CO)2M(BMeS)]+, and [(η5-C5H5) Organometallics. 28: 6442-6449. DOI: 10.1021/Om900640P |
0.337 |
|
| 2009 |
Etienne M, McGrady JE, Maseras F. Agostic interactions in alkyl derivatives of sterically hindered tris(pyrazolyl)borate complexes of niobium Coordination Chemistry Reviews. 253: 635-646. DOI: 10.1016/J.Ccr.2008.07.016 |
0.391 |
|
| 2009 |
Moncho S, Ujaque G, Espinet P, Maseras F, Lledós A. The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: Is the Pd-NR2 bond order single or higher? Theoretical Chemistry Accounts. 123: 75-84. DOI: 10.1007/S00214-009-0539-7 |
0.357 |
|
| 2008 |
García-Mota M, Cabello N, Maseras F, Echavarren AM, Pérez-Ramírez J, Lopez N. Selective homogeneous and heterogeneous gold catalysis with alkynes and alkenes: similar behavior, different origin. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 1624-9. PMID 18537219 DOI: 10.1002/Cphc.200800246 |
0.608 |
|
| 2008 |
Bo C, Maseras F. QM/MM methods in inorganic chemistry. Dalton Transactions (Cambridge, England : 2003). 2911-9. PMID 18493624 DOI: 10.1039/B718076D |
0.317 |
|
| 2008 |
Ozdemir I, Demir S, Cetinkaya B, Gourlaouen C, Maseras F, Bruneau C, Dixneuf PH. Direct arylation of arene C-H bonds by cooperative action of NHcarbene-ruthenium(II) catalyst and carbonate via proton abstraction mechanism. Journal of the American Chemical Society. 130: 1156-7. PMID 18183987 DOI: 10.1021/Ja710276X |
0.663 |
|
| 2008 |
Jimeno C, Sayalero S, Fjermestad T, Colet G, Maseras F, Pericàs MA. practical implications of boron-to-zinc transmetalation for the catalytic asymmetric arylation of aldehydes. Angewandte Chemie (International Ed. in English). 47: 1098-101. PMID 18165962 DOI: 10.1002/Anie.200703103 |
0.308 |
|
| 2008 |
Bessac F, Maseras F. DFT modeling of reactivity in an ionic liquid: How many ion pairs? Journal of Computational Chemistry. 29: 892-9. PMID 17963230 DOI: 10.1002/Jcc.20846 |
0.312 |
|
| 2008 |
Carreño MC, Enríquez A, García-Cerrada S, Sanz-Cuesta MJ, Urbano A, Maseras F, Nonell-Canals A. Towards configurationally stable [4]helicenes: enantioselective synthesis of 12-substituted 7,8-dihydro[4]helicene quinones. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 603-20. PMID 17918754 DOI: 10.1002/Chem.200700762 |
0.345 |
|
| 2008 |
Pantazis DA, McGrady JE, Besora M, Maseras F, Etienne M. On the origin of α- And β-agostic distortions in early-transition-metal alkyl complexes Organometallics. 27: 1128-1134. DOI: 10.1021/Om701211R |
0.367 |
|
| 2008 |
Sicre C, Braga AAC, Maseras F, Cid MM. Mechanistic insights into the transmetalation step of a Suzuki-Miyaura reaction of 2(4)-bromopyridines: characterization of an intermediate Tetrahedron. 64: 7437-7443. DOI: 10.1016/J.Tet.2008.05.018 |
0.416 |
|
| 2008 |
Pascual S, de Mendoza P, Braga AAC, Maseras F, Echavarren AM. Bidentate phosphines as ligands in the palladium-catalyzed intramolecular arylation: the intermolecular base-assisted proton abstraction mechanism Tetrahedron. 64: 6021-6029. DOI: 10.1016/J.Tet.2008.01.056 |
0.438 |
|
| 2008 |
Drudis-Sole G, Maseras F, Lledós A, Vallribera A, Moreno-Mañas M. DFT/MM study on copper-catalyzed cyclopropanation - Enantioselectivity with no enthalpy barrier European Journal of Organic Chemistry. 5614-5621. DOI: 10.1002/Ejoc.200800762 |
0.359 |
|
| 2007 |
Pantazis DA, McGrady JE, Maseras F, Etienne M. Critical Role of the Correlation Functional in DFT Descriptions of an Agostic Niobium Complex. Journal of Chemical Theory and Computation. 3: 1329-36. PMID 26633205 DOI: 10.1021/Ct700043W |
0.368 |
|
| 2007 |
Marion N, Carlqvist P, Gealageas R, de Frémont P, Maseras F, Nolan SP. [(NHC)AuI]-catalyzed formation of conjugated enones and enals: an experimental and computational study. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 6437-51. PMID 17530724 DOI: 10.1002/Chem.200700134 |
0.438 |
|
| 2007 |
Basallote MG, Besora M, Castillo CE, Fernandez-Trujillo MJ, Lledós A, Maseras F, Mañez MA. Crucial role of anions on the deprotonation of the cationic dihydrogen complex trans-[FeH(eta2-H2)(dppe)2]+. Journal of the American Chemical Society. 129: 6608-18. PMID 17465549 DOI: 10.1021/Ja070939L |
0.417 |
|
| 2007 |
Carlqvist P, Maseras F. A theoretical analysis of a classic example of supramolecular catalysis. Chemical Communications (Cambridge, England). 748-50. PMID 17392971 DOI: 10.1039/B613434C |
0.338 |
|
| 2007 |
Lillo V, Fructos MR, Ramírez J, Braga AA, Maseras F, Díaz-Requejo MM, Pérez PJ, Fernández E. A valuable, inexpensive Cui/n-heterocyclic carbene catalyst for the selective diboration of styrene. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2614-21. PMID 17183598 DOI: 10.1002/Chem.200601146 |
0.422 |
|
| 2007 |
Tovilla JA, Carlqvist P, Benet-Buchholz J, Maseras F, Vilar R. Di-palladium complexes with urea-containing ligands as anion receptors Supramolecular Chemistry. 19: 599-611. DOI: 10.1080/10610270701297418 |
0.383 |
|
| 2007 |
Balcells D, Maseras F. Computational approaches to asymmetric synthesis New Journal of Chemistry. 31: 333-343. DOI: 10.1039/B615528F |
0.348 |
|
| 2007 |
Champouret YDM, Maréchal JD, Chaggar RK, Fawcett J, Singh K, Maseras F, Solan GA. Factors affecting imine coordination in (iminoterpyridine)MX2 (M = Fe, Co, Ni, Zn): Synthesis, structures, DFT calculations and ethylene oligomerisation studies New Journal of Chemistry. 31: 75-85. DOI: 10.1039/B610562A |
0.34 |
|
| 2007 |
Balcells D, Ujaque G, Fernández I, Khiar N, Maseras F. How does the achiral base decide the stereochemical outcome in the dynamic kinetic resolution of sulfinyl chlorides? A computational study Advanced Synthesis and Catalysis. 349: 2103-2110. DOI: 10.1002/Adsc.200700096 |
0.355 |
|
| 2006 |
Baya M, Maresca O, Poli R, Coppel Y, Maseras F, Lledós A, Belkova NV, Dub PA, Epstein LM, Shubina ES. Dihydrogen to dihydride isomerization mechanism in [(C5Me5)FeH2(Ph2PCH2CH2PPh2)]+ through the experimental and theoretical analysis of kinetic isotope effects. Inorganic Chemistry. 45: 10248-62. PMID 17140233 DOI: 10.1021/Ic061428N |
0.356 |
|
| 2006 |
Nova A, Ujaque G, Maseras F, Lledós A, Espinet P. A critical analysis of the cyclic and open alternatives of the transmetalation step in the stille cross-coupling reaction. Journal of the American Chemical Society. 128: 14571-8. PMID 17090041 DOI: 10.1021/Ja0635736 |
0.417 |
|
| 2006 |
Balcells D, Ujaque G, Fernandez I, Khiar N, Maseras F. Mechanism of the base-assisted displacement of chloride by alcohol in sulfinyl derivatives. The Journal of Organic Chemistry. 71: 6388-96. PMID 16901120 DOI: 10.1021/Jo060546P |
0.403 |
|
| 2006 |
Besora M, Maseras F, McGrady JE, Oulié P, Dinh DH, Duhayon C, Etienne M. 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. Dalton Transactions (Cambridge, England : 2003). 2362-7. PMID 16688324 DOI: 10.1039/B516393E |
0.329 |
|
| 2006 |
Christmann U, Pantazis DA, Benet-Buchholz J, McGrady JE, Maseras F, Vilar R. Experimental and theoretical investigations of new dinuclear palladium complexes as precatalysts for the amination of aryl chlorides. Journal of the American Chemical Society. 128: 6376-90. PMID 16683802 DOI: 10.1021/Ja057825Z |
0.389 |
|
| 2006 |
Christmann U, Pantazis DA, Benet-Buchholz J, McGrady JE, Maseras F, Vilar R. Synthesis and computational studies of palladium(I) dimers Pd 2X2(PtBu2,Ph)2 (X = Br, I): Phenyl versus halide bridging modes Organometallics. 25: 5990-5995. DOI: 10.1021/Om060712J |
0.389 |
|
| 2006 |
Braga AAC, Maseras F, Urbano J, Caballero A, Díaz-Requejo MM, Pérez PJ. Mechanism of alkane C-H bond activation by copper and silver homoscorpionate complexes Organometallics. 25: 5292-5300. DOI: 10.1021/Om060445H |
0.449 |
|
| 2006 |
Besora M, Maseras F, Lledós A, Eisenstein O. 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) Organometallics. 25: 4748-4755. DOI: 10.1021/Om0603971 |
0.544 |
|
| 2006 |
Braga AAC, Ujaque G, Maseras F. A DFT study of the full catalytic cycle of the Suzuki-Miyaura cross-coupling on a model system Organometallics. 25: 3647-3658. DOI: 10.1021/Om060380I |
0.41 |
|
| 2006 |
Braga AAC, Morgon NH, Ujaque G, Lledós A, Maseras F. Computational study of the transmetalation process in the Suzuki-Miyaura cross-coupling of aryls Journal of Organometallic Chemistry. 691: 4459-4466. DOI: 10.1016/J.Jorganchem.2006.02.015 |
0.37 |
|
| 2005 |
Dölker N, Morreale A, Maseras F. Computational study on the difference between the Co-C bond dissociation energy in methylcobalamin and adenosylcobalamin. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 509-17. PMID 15986217 DOI: 10.1007/S00775-005-0662-4 |
0.378 |
|
| 2005 |
Braga AA, Morgon NH, Ujaque G, Maseras F. Computational characterization of the role of the base in the Suzuki-Miyaura cross-coupling reaction. Journal of the American Chemical Society. 127: 9298-307. PMID 15969613 DOI: 10.1021/Ja050583I |
0.4 |
|
| 2005 |
Balcells D, Maseras F, Ujaque G. Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide. Journal of the American Chemical Society. 127: 3624-34. PMID 15755184 DOI: 10.1021/Ja0435384 |
0.411 |
|
| 2005 |
Drudis-Solé G, Ujaque G, Maseras F, Lledós A. A QM/MM study of the asymmetric dihydroxylation of terminal aliphatic n-alkenes with OsO4.(DHQD)2PYDZ: enantioselectivity as a function of chain length. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 1017-29. PMID 15614871 DOI: 10.1002/Chem.200400201 |
0.347 |
|
| 2005 |
Belkova NV, Collange E, Dub P, Epstein LM, Lemenovskii DA, Lledós A, Maresca O, Maseras F, Poli R, Revin PO, Shubina ES, Vorontsov EV. Experimental and computational studies of hydrogen bonding and proton transfer to [Cp*Fe(dppe)H]. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 873-88. PMID 15580590 DOI: 10.1002/Chem.200400700 |
0.351 |
|
| 2005 |
Bosque R, Maseras F. A theoretical assessment of the thermodynamic preferences in the cyclopalladation of amines European Journal of Inorganic Chemistry. 4040-4047. DOI: 10.1002/Ejic.200500158 |
0.673 |
|
| 2004 |
Balcells D, Maseras F, Khiar N. Base-catalyzed inversion of chiral sulfur centers. A computational study. Organic Letters. 6: 2197-200. PMID 15200319 DOI: 10.1021/Ol0493507 |
0.372 |
|
| 2004 |
Basallote MG, Besora M, Durán J, Fernández-Trujillo MJ, Lledós A, Máñez MA, Maseras F. The effect of the "inert" counteranions in the deprotonation of the dihydrogen complex trans-[FeH(eta 2-H2)(dppe)2]+: kinetic and theoretical studies. Journal of the American Chemical Society. 126: 2320-1. PMID 14982432 DOI: 10.1021/Ja039844J |
0.391 |
|
| 2004 |
Maresca O, Maseras F, Lledós A. 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 New Journal of Chemistry. 28: 625-630. DOI: 10.1039/B311926B |
0.448 |
|
| 2004 |
Aullón G, Esquius G, Lledós A, Maseras F, Pons J, Ros J. Unexpected influence of the counteranion in the κ2 vs κ3 hapticity of polydentate N-donor ligands in [Rh I(N-ligand)L2]+ complexes Organometallics. 23: 5530-5539. DOI: 10.1021/Om049766O |
0.314 |
|
| 2004 |
Balcells D, Carbó JJ, Maseras F, Eisenstein O. Self-consistency versus "best-fit" approaches in understanding the structure of metal nitrosyl complexes Organometallics. 23: 6008-6014. DOI: 10.1021/Om049536+ |
0.544 |
|
| 2004 |
Balcells D, Maseras F, Keay BA, Ziegler T. Polyene cyclization by a double intramolecular heck reaction. A DFT study Organometallics. 23: 2784-2796. DOI: 10.1021/Om034310C |
0.422 |
|
| 2004 |
Maseras F, Crabtree RH. [(C5H4 MeEt)Ir(PPh3)2 ] +: An agostic C-C bond or a close metal-ligand contact? Inorganica Chimica Acta. 357: 345-346. DOI: 10.1016/S0020-1693(03)00467-5 |
0.402 |
|
| 2004 |
Drudis-Solé G, Ujaque G, Maseras F, Lledós A. A computational study on the acceleration of the Prins reaction by indium trichloride Comptes Rendus Chimie. 7: 885-893. DOI: 10.1016/J.Crci.2004.02.017 |
0.398 |
|
| 2004 |
Dölker N, Maseras F, Siegbahn PEM. Stabilization of the adenosyl radical in coenzyme B12 - A theoretical study Chemical Physics Letters. 386: 174-178. DOI: 10.1016/J.Cplett.2004.01.048 |
0.344 |
|
| 2003 |
Balcells D, Drudis-Solé G, Besora M, Dölker N, Ujaque G, Maseras F, Lledós A. Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes. Faraday Discussions. 124: 429-41; discussion 4. PMID 14527230 DOI: 10.1039/B211473A |
0.324 |
|
| 2003 |
Belkova NV, Besora M, Epstein LM, Lledós A, Maseras F, Shubina ES. Influence of media and homoconjugate pairing on transition metal hydride protonation. An IR and DFT study on proton transfer to CpRuH(CO)(PCy3). Journal of the American Chemical Society. 125: 7715-25. PMID 12812513 DOI: 10.1021/Ja029712A |
0.403 |
|
| 2003 |
Lo WY, Lam CH, Fung WK, Sun HZ, Yam VW, Balcells D, Maseras F, Eisenstein O. An oscillating C2(2-) unit inside a copper rectangle. Chemical Communications (Cambridge, England). 1260-1. PMID 12809220 DOI: 10.1039/B301842C |
0.521 |
|
| 2003 |
Balcells D, Maseras F, Lledós A. Density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide. The Journal of Organic Chemistry. 68: 4265-74. PMID 12762725 DOI: 10.1021/Jo034052T |
0.347 |
|
| 2003 |
Clot E, Besora M, Maseras F, Mégret C, Eisenstein O, Oelckers B, Perutz RN. Bond energy M-C/H-C correlations: dual theoretical and experimental approach to the sensitivity of M-C bond strength to substituents. Chemical Communications (Cambridge, England). 490-1. PMID 12638964 DOI: 10.1039/B210036N |
0.672 |
|
| 2003 |
Jaffart J, Cole ML, Etienne M, Reinhold M, McGrady JE, Maseras F. C-H and C-C agostic interactions in cycloalkyl tris(pyrazolyl)boratoniobium complexes Journal of the Chemical Society. Dalton Transactions. 4057-4064. DOI: 10.1039/B305296F |
0.316 |
|
| 2003 |
Barea G, Maseras F, Lledós A. Theoretical study of the reaction mechanism of the uncatalyzed epoxidation of alkenes by iodosylbenzene New Journal of Chemistry. 27: 811-817. DOI: 10.1039/B203861G |
0.39 |
|
| 2003 |
Vincent JL, Luo S, Scott BL, Butcher R, Unkefer CJ, Burns CJ, Kubas GJ, Lledós A, Maseras F, Tomàs J. Experimental and Theoretical Studies of Bonding and Oxidative Addition of Germanes and Silanes, EH 4-nPh n (E = Si, Ge; n = 0-3), to Mo(CO)(diphosphine) 2. The First Structurally Characterized Germane σ Complex Organometallics. 22: 5307-5323. DOI: 10.1021/Om030569J |
0.378 |
|
| 2003 |
Esteruelas MA, Lledós A, Maseras F, Oliván M, Oñate E, Tajada MA, Tomàs J. Preparation and characterization of osmium-stannyl polyhydrides: d4-d2 oxidative addition of neutral molecules in a late transition metal Organometallics. 22: 2087-2096. DOI: 10.1021/Om021038I |
0.372 |
|
| 2003 |
Dölker N, Maseras F, Lledós A. Density functional study on the effect of the trans axial ligand of B12 cofactors on the heterolytic cleavage of the Co-C bond Journal of Physical Chemistry B. 107: 306-315. DOI: 10.1021/Jp026233P |
0.356 |
|
| 2003 |
Barea G, Maseras F, Lledós A. Theoretical assessment on the viability of possible intermediates in the reaction mechanism of catalase and peroxidase models Journal of Molecular Structure: Theochem. 632: 323-333. DOI: 10.1016/S0166-1280(03)00309-9 |
0.368 |
|
| 2003 |
Jean Y, Demachy I, Lledos A, Maseras F. Electronic against steric effects in distorted amides Journal of Molecular Structure: Theochem. 632: 131-144. DOI: 10.1016/S0166-1280(03)00294-X |
0.351 |
|
| 2003 |
Ujaque G, Maseras F, Lledós A. Diradical versus concerted mechanisms for the dihydroxylation of protoanemonin by OsO4 and OsO4-NH3 - The effect of the base in the reaction European Journal of Organic Chemistry. 833-839. DOI: 10.1002/Ejoc.200390126 |
0.407 |
|
| 2003 |
Lo WY, Lam CH, Fung WKM, Sun HZ, Yam VWW, Balcells D, Maseras F, Eisenstein O. An oscillating C2 2- unit inside a copper rectangle Chemical Communications. 9: 1260-1261. |
0.393 |
|
| 2002 |
Besora M, Maseras F, Lledós A, Eisenstein O. 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. Inorganic Chemistry. 41: 7105-12. PMID 12495352 DOI: 10.1021/Ic025911J |
0.541 |
|
| 2002 |
Maréchal JD, Maseras F, Lledós A, Mouawad L, Perahia D. Ab initio calculations predict a very low barrier for the rotation of the axial ligand in Fe(P)(Im) Chemical Physics Letters. 353: 379-382. DOI: 10.1016/S0009-2614(02)00033-7 |
0.317 |
|
| 2001 |
Carbó JJ, Maseras F, Bo C, van Leeuwen PW. Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation. A DFT QM/MM study. Journal of the American Chemical Society. 123: 7630-7. PMID 11480985 DOI: 10.1021/Ja0101678 |
0.413 |
|
| 2001 |
Jaffart J, Etienne M, Maseras F, McGrady JE, Eisenstein O. Equilibria between alpha- and beta-agostic stabilized rotamers of secondary alkyl niobium complexes. Journal of the American Chemical Society. 123: 6000-13. PMID 11414834 DOI: 10.1021/Ja0038169 |
0.508 |
|
| 2001 |
Carbó JJ, Eisenstein O, Higgitt CL, Klahn AH, Maseras F, Oelckers B, Perutz RN. 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 Journal of the Chemical Society, Dalton Transactions. 1452-1461. DOI: 10.1039/B101101O |
0.504 |
|
| 2001 |
Esteruelas MA, Lledós A, Martín M, Maseras F, Osés R, Ruiz N, Tomàs J. Synthesis and characterization of mixed-phosphine osmium polyhydrides: Hydrogen delocalization in [OsH5P3]+ systems Organometallics. 20: 5297-5309. DOI: 10.1021/Om010173C |
0.358 |
|
| 2001 |
Barrio P, Castarlenas R, Esteruelas MA, Lledós A, Maseras F, Oñate E, Tomàs J. Reactions of a hexahydride-osmium complex with aromatic ketones: C-H activation versus C-F activation Organometallics. 20: 442-452. DOI: 10.1021/Om000844R |
0.416 |
|
| 2001 |
Comba P, Lledós A, Maseras F, Remenyi R. Hybrid quantum mechanics/molecular mechanics studies of the active site of the blue copper proteins amicyanin and rusticyanin Inorganica Chimica Acta. 324: 21-26. DOI: 10.1016/S0020-1693(01)00497-2 |
0.309 |
|
| 2001 |
Nave PM, Draganjac M, Ward B, Cordes AW, Barclay TM, Cundari TR, Carbó JJ, Maseras F. Synthesis, molecular structure and computational study of a ruthenium bis(thietane) complex Inorganica Chimica Acta. 316: 13-18. DOI: 10.1016/S0020-1693(01)00355-3 |
0.313 |
|
| 2000 |
Maseras F, Lledós A, Clot E, Eisenstein O. Transition metal polyhydrides: from qualitative ideas to reliable computational studies. Chemical Reviews. 100: 601-36. PMID 11749246 DOI: 10.1021/Cr980397D |
0.616 |
|
| 2000 |
Vázquez J, Pericàs MA, Maseras F, Lledós A. A quantum mechanics/molecular mechanics study of the highly enantioselective addition of diethylzinc to benzaldehyde promoted by (R)-2-piperidino-1,1,2-triphenylethanol. The Journal of Organic Chemistry. 65: 7303-9. PMID 11076587 DOI: 10.1021/Jo000928+ |
0.344 |
|
| 2000 |
Maseras F. The IMOMM method opens the way for the accurate calculation of 'real' transition metal complexes Chemical Communications. 1821-1827. DOI: 10.1039/B006249I |
0.366 |
|
| 2000 |
Himo F, Eriksson LA, Maseras F, Siegbahn PEM. Catalytic mechanism of galactose oxidase: A theoretical study Journal of the American Chemical Society. 122: 8031-8036. DOI: 10.1021/Ja994527R |
0.337 |
|
| 2000 |
Cucurull-Sánchez L, Maseras F, Lledós A. Theoretical characterisation of the origin of symmetry distortions in TpCuC1 complexes Inorganic Chemistry Communications. 3: 590-593. DOI: 10.1016/S1387-7003(00)00150-7 |
0.358 |
|
| 2000 |
Morgenstern-Badarau I, Lambert F, Philippe Renault J, Cesario M, Maréchal JD, Maseras F. 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 Inorganica Chimica Acta. 297: 338-350. DOI: 10.1016/S0020-1693(99)00363-1 |
0.345 |
|
| 2000 |
Bosque R, Maseras F. Performance of the Semiempirical PM3 (tm) Method in the Geometry Optimization of Transition Metal Complexes Journal of Computational Chemistry. 21: 562-571. DOI: 10.1002/(Sici)1096-987X(200005)21:7<562::Aid-Jcc5>3.0.Co;2-0 |
0.688 |
|
| 2000 |
Maréchal JD, Barea G, Maseras F, Lledós A, Mouawad L, Pérahia D. Theoretical Modeling of the Heme Group with a Hybrid QM/MM Method Journal of Computational Chemistry. 21: 282-294. DOI: 10.1002/(Sici)1096-987X(200003)21:4<282::Aid-Jcc4>3.0.Co;2-L |
0.304 |
|
| 1999 |
Castillo A, Barea G, Esteruelas MA, Lahoz FJ, LLedós A, Maseras F, Modrego J, Oñate E, Oro LA, Ruiz N, Sola E. Thermally Activated Site Exchange and Quantum Exchange Coupling Processes in Unsymmetrical Trihydride Osmium Compounds. Inorganic Chemistry. 38: 1814-1824. PMID 11670952 DOI: 10.1021/Ic9804061 |
0.414 |
|
| 1999 |
Ujaque G, Maseras F, Lledós A, Contreras L, Pizzano A, Rodewald D, Sánchez L, Carmona E, Monge A, Ruiz C. Theoretical and Synthetic Studies on Dihaptoacyl and β-Agostic Acyl Complexes of Molybdenum Organometallics. 18: 3294-3305. DOI: 10.1021/Om9807248 |
0.334 |
|
| 1999 |
Renkema KB, Bosque R, Streib WE, Maseras F, Eisenstein O, Caulton KG. Phosphine dissociation mediates C-H cleavage of fluoroarenes by OsH(C6H5) (CO) (P(t)Bu2Me)2 Journal of the American Chemical Society. 121: 10895-10907. DOI: 10.1021/Ja990523A |
0.722 |
|
| 1999 |
Cooper AC, Clot E, Huffman JC, Streib WE, Maseras F, Eisenstein O, Caulton KG. Computational and experimental test of steric influence on agostic interactions: A homologous series for Ir(III) Journal of the American Chemical Society. 121: 97-106. DOI: 10.1021/Ja981727E |
0.703 |
|
| 1999 |
Fantacci S, Maseras F, Lledós A. Why does {p-But-calix[4]-(OMe)2(O)2ZrCl2} distort away from C2v symmetry? Chemical Physics Letters. 315: 145-149. DOI: 10.1016/S0009-2614(99)00910-0 |
0.339 |
|
| 1999 |
Bakhmutov VI, Bianchini C, Maseras F, Lledos A, Peruzzini M, Vorontsov EV. 2H-T1 relaxation and deuterium quadrupole coupling constants in transition metal η2-D2 complexes Chemistry - a European Journal. 5: 3318-3325. DOI: 10.1002/(Sici)1521-3765(19991105)5:11<3318::Aid-Chem3318>3.0.Co;2-G |
0.35 |
|
| 1999 |
Camanyes S, Maseras F, Moreno M, Lledós A, Lluch JM, Bertrán J. Theoretical study of the effect of lewis acids on dihydrogen elimination from niobocene trihydrides Chemistry - a European Journal. 5: 1166-1171. DOI: 10.1002/(Sici)1521-3765(19990401)5:4<1166::Aid-Chem1166>3.0.Co;2-4 |
0.372 |
|
| 1998 |
Jaffart J, Mathieu R, Etienne M, McGrady JE, Eisenstein O, Maseras F. Observing and modelling energetically close α- And β-carbon-hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex Chemical Communications. 2011-2012. DOI: 10.1039/A805993D |
0.506 |
|
| 1998 |
Ujaque G, Maseras F, Eisenstein O, Liable-Sands L, Rheingold AL, Yao W, Crabtree RH. 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) New Journal of Chemistry. 22: 1493-1498. DOI: 10.1039/A804840A |
0.521 |
|
| 1998 |
Maseras F. Binding of dioxygen in a picket-fence porphyrin complex of iron. A theoretical QM/MM study New Journal of Chemistry. 22: 327-332. DOI: 10.1039/A708752G |
0.324 |
|
| 1998 |
Maseras F, Eisenstein O. Opposing steric and electronic contributions in OsCl2H2(PPr3 i)2. A theoretical study of an unusual structure New Journal of Chemistry. 22: 5-9. DOI: 10.1039/A706748H |
0.504 |
|
| 1998 |
Bosque R, Clot E, Fantacci S, Maseras F, Eisenstein O, Perutz RN, Renkema KB, Caulton KG. Inertness of the Aryl−F Bond toward Oxidative Addition to Osmium and Rhodium Complexes: Thermodynamic or Kinetic Origin? Journal of the American Chemical Society. 120: 12634-12640. DOI: 10.1021/Ja9824573 |
0.773 |
|
| 1998 |
Maseras F, Lockwood MA, Eisenstein O, Rothwell IP. Four-electron reduction of diazo compounds at a single Tungsten Metal Center: A theoretical study of the mechanism Journal of the American Chemical Society. 120: 6598-6602. DOI: 10.1021/Ja973977L |
0.581 |
|
| 1998 |
Ujaque G, Cooper AC, Maseras F, Eisenstein O, Caulton KG. Computational evidence of the importance of substituent bulk on agostic interactions in Ir(H)2(P(t)Bu2Ph)2 + Journal of the American Chemical Society. 120: 361-365. DOI: 10.1021/Ja9729894 |
0.578 |
|
| 1997 |
Albéniz MJ, Esteruelas MA, Lledós A, Maseras F, Oñate E, Oro LA, Sola E, Zeier B. 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]* Journal of the Chemical Society-Dalton Transactions. 181-192. DOI: 10.1039/A604486G |
0.357 |
|
| 1997 |
Ogasawara M, Maseras F, Gallego-Planas N, Kawamura K, Ito K, Toyota K, Streib WE, Komiya S, Eisenstein O, Caulton KG. Competition between steric and electronic control of structure in Ru(CO) 2L 2L′ complexes Organometallics. 16: 1979-1993. DOI: 10.1021/Om9700775 |
0.514 |
|
| 1997 |
Ujaque G, Maseras F, Lledós A. 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 The Journal of Organic Chemistry. 62: 7892-7894. DOI: 10.1021/Jo971345B |
0.324 |
|
| 1997 |
Ogasawara M, Huang D, Streib WE, Huffman JC, Gallego-Planas N, Maseras F, Eisenstein O, Caulton KG. RuX(CO)(NO)L2 and Ru(CO)(NO)L2 +: Ru(0) or Ru(II) or in between? Journal of the American Chemical Society. 119: 8642-8651. DOI: 10.1021/Ja970563J |
0.514 |
|
| 1997 |
Antiñolo A, Carrillo-Hermosilla F, Fajardo M, Garcia-Yuste S, Otero A, Camanyes S, Maseras F, Moreno M, Lledós A, Lluch JM. 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 Journal of the American Chemical Society. 119: 6107-6114. DOI: 10.1021/Ja9640354 |
0.372 |
|
| 1997 |
Bosque R, Maseras F, Eisenstein O, Patel BP, Yao W, Crabtree RH. Site Preference Energetics, Fluxionality, and Intramolecular M−H···H−N Hydrogen Bonding in a Dodecahedral Transition Metal Polyhydride† Inorganic Chemistry. 36: 5505-5511. DOI: 10.1021/Ic970084L |
0.56 |
|
| 1997 |
Ujaque G, Maseras F, Eisenstein O. Different van der Waals radii for organic and inorganic halogen atoms: A significant improvement in IMOMM performance Theoretical Chemistry Accounts. 96: 146-150. DOI: 10.1007/S002140050216 |
0.539 |
|
| 1997 |
Maseras F, Eisenstein O. A simple algorithm for the assignment of coordination polyhedron to seven-coordinate species New Journal of Chemistry. 21: 961-967. |
0.387 |
|
| 1997 |
Bosque R, Maseras F, Eisenstein O, Patel BP, Yao W, Crabtree RH. Site Preference Energetics, Fluxionality, and Intramolecular M-H⋯H-N Hydrogen Bonding in a Dodecahedral Transition Metal Polyhydride Inorganic Chemistry. 36: 5505-5511. |
0.685 |
|
| 1996 |
Barea G, Maseras F, Jean Y, Lledós A. Theoretical Evaluation of Steric Effects in [ReH(5)(PR(3))(2)(SiR(3))(2)] Complexes with the IMOMM Method. Inorganic Chemistry. 35: 6401-6405. PMID 11666786 DOI: 10.1021/Ic960440K |
0.331 |
|
| 1996 |
Buil ML, Espinet P, Esteruelas MA, Lahoz FJ, Lledós A, Martínez-Ilarduya JM, Maseras F, Modrego J, Oñate E, Oro LA, Sola E, Valero C. 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). Inorganic Chemistry. 35: 1250-1256. PMID 11666315 DOI: 10.1021/Ic9509591 |
0.334 |
|
| 1996 |
Maseras F, Lledós A, Costas M, Poblet JM. Bonding in elongated dihydrogen complexes. Theoretical analysis of the electron density in [MLn(H⋯H)] species Organometallics. 15: 2947-2953. DOI: 10.1021/Om950936U |
0.39 |
|
| 1996 |
Maseras F, Lledós A. [MLn(SiR3)(η2-H−H)] or [MLn(H)(η2-H−SiR3)]? An ab Initio MO Study on [OsCl(CO)(PR3)2“H2SiR3”] Complexes Organometallics. 15: 1218-1222. DOI: 10.1021/Om9506072 |
0.346 |
|
| 1996 |
Matsubara T, Maseras F, Koga N, Morokuma K. Application of the new "integrated MO + MM" (IMOMM) method to the organometallic reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph) Journal of Physical Chemistry. 100: 2573-2580. DOI: 10.1021/Jp951762X |
0.576 |
|
| 1996 |
Dapprich S, Ujaque G, Maseras F, Lledós A, Musaev DG, Morokuma K. Theory does not support an osmaoxetane intermediate in the osmium-catalyzed dihydroxylation of olefins Journal of the American Chemical Society. 118: 11660-11661. DOI: 10.1021/Ja9625992 |
0.598 |
|
| 1996 |
Hartwig JF, Muhoro CN, He X, Eisenstein O, Bosque R, Maseras F. Catecholborane bound to titanocene. Unusual coordination of ligand σ-bonds Journal of the American Chemical Society. 118: 10936-10937. DOI: 10.1021/Ja962086V |
0.533 |
|
| 1996 |
Camanyes S, Maseras F, Moreno M, Lledó́s A, Lluch JM, Bertrán J. Theoretical study of the hydrogen exchange coupling in the metallocene trihydride complexes [(C5H5)2MH3]n+ (M = Mo, W, n = 1; M = Nb, Ta, n = O) Journal of the American Chemical Society. 118: 4617-4621. DOI: 10.1021/Ja952689R |
0.398 |
|
| 1996 |
Demachy I, Esteruelas MA, Jean Y, Lledós A, Maseras F, Oro LA, Valero C, Volatron F. Hydride exchange processes in the coordination sphere of transition metal complexes: The OsH3(BH4)(PR3)2 system Journal of the American Chemical Society. 118: 8388-8394. DOI: 10.1021/Ja9526170 |
0.672 |
|
| 1996 |
Ogasawara M, Maseras F, Gallego-Planas N, Streib WE, Eisenstein O, Caulton KG. Unexpected Coexistence of Isomeric Forms and Unusual Structures of Ru(CO)2L3 Inorganic Chemistry. 35: 7468-7469. DOI: 10.1021/Ic960742M |
0.465 |
|
| 1996 |
Barea G, Ujaque G, Maseras F, Lledós A. Basis set influence on the ab initio description of the dihydrogen complex [Os(PH3)2Cl(CO)H(H2)] 1 Journal of Molecular Structure: Theochem. 371: 59-68. DOI: 10.1016/S0166-1280(96)04739-2 |
0.36 |
|
| 1995 |
Maseras F, Lledós A. Orbiting of the lithium atom in the [Me2Si(NSiMe 3)2]2InLi molecule: Theoretical confirmation Journal of the Chemical Society, Chemical Communications. 443-444. DOI: 10.1039/C39950000443 |
0.302 |
|
| 1995 |
Maseras F, Morokuma K. IMOMM: A new integratedab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states Journal of Computational Chemistry. 16: 1170-1179. DOI: 10.1002/Jcc.540160911 |
0.569 |
|
| 1994 |
Maseras F, Koga N, Morokuma K. Ab initio MO and MM study on the nature of [Ru(P-P)2"H3"]+ (P-P = dppb, diop, dpmb, dppe) complexes Organometallics. 13: 4008-4016. DOI: 10.1021/Om00022A043 |
0.523 |
|
| 1993 |
Maseras F, Li XK, Koga N, Morokuma K. An ab initio molecular orbital study of the [Os(PR3)3H4] system. Peeking into the peculiarities of seven-coordination Journal of the American Chemical Society. 115: 10974-10980. DOI: 10.1021/Ja00076A064 |
0.591 |
|
| 1993 |
Maseras F, Koga N, Morokuma K. Ab initio molecular orbital characterization of the [Os(PR3)3"H5"]+ complex Journal of the American Chemical Society. 115: 8313-8320. DOI: 10.1021/Ja00071A045 |
0.553 |
|
| 1992 |
Maseras F, Liedós A, Duran M, Bertrán J. Ab initio calculations on the [Rh(PH3)3Cl] system. Influence of the basis set on the structural and reactivity trends of transition-metal complexes Journal of the Chemical Society, Faraday Transactions. 88: 1111-1117. DOI: 10.1039/Ft9928801111 |
0.369 |
|
| 1992 |
Maseras F, Duran M, Lledos A, Bertran J. Intramolecular atom exchange between molecular hydrogen and hydride ligands in cis-[Fe(PR3)4H(H2)]+ complexes. An ab initio theoretical study Journal of the American Chemical Society. 114: 2922-2928. DOI: 10.1021/Ja00034A025 |
0.399 |
|
| 1992 |
Maseras F, Morokuma K. Application of the natural population analysis to transition-metal complexes. Should the empty metal p orbitals be included in the valence space? Chemical Physics Letters. 195: 500-504. DOI: 10.1016/0009-2614(92)85551-K |
0.563 |
|
| 1991 |
Maseras F, Duran M, Lledos A, Bertran J. Molecular hydrogen complexes with a hydride ligand. An ab initio study on the iron hydride, [Fe(PR3)4H(H2)]+, system Journal of the American Chemical Society. 113: 2879-2884. DOI: 10.1021/Ja00008A014 |
0.322 |
|
| 1989 |
Maseras F, Duran M, Lledos A, Bertran J. Molecular hydrogen complex vs dihydride in ML4 + H2 systems. Influence of the ML4 fragment geometry Inorganic Chemistry. 28: 2984-2988. DOI: 10.1021/Ic00314A021 |
0.374 |
|
| 1989 |
Alemán C, Maseras F, Lledós A, Duran M, Bertrán J. Analysis of solvent effect onSN2 reactions by different theoretical models Journal of Physical Organic Chemistry. 2: 611-622. DOI: 10.1002/Poc.610020804 |
0.361 |
|
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