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Maria José Calhorda

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João Henriques; Maria José Calhorda; Paulo J Costa; Miguel Machuqueiro
Charge parametrization of the DvH-c3 heme group: validation using constant-(pH,E) molecular dynamics simulations.
Maria José Calhorda; Roberto E Di Paolo; Pedro T Gomes; D Suresh; António L Maçanita
Photophysical properties of iminopyrrolyl boron complexes: a DFT interpretation.
D Suresh; Maria José Calhorda; Ana Charas; Roberto E Di Paolo; Clara S B Gomes; Pedro T Gomes; António L Maçanita; Jorge Morgado; M Teresa Duarte
Syntheses and photophysical properties of new iminopyrrolyl boron complexes and their application in efficient single-layer non-doped OLEDs prepared by spin coating.

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All Publications

2013: João Henriques; Maria José Calhorda; Paulo J Costa; Miguel Machuqueiro
Charge parametrization of the DvH-c3 heme group: validation using constant-(pH,E) molecular dynamics simulations.
The journal of physical chemistry. B 2013;117(1):70-82.
2012: Maria José Calhorda; Roberto E Di Paolo; Pedro T Gomes; D Suresh; António L Maçanita
Photophysical properties of iminopyrrolyl boron complexes: a DFT interpretation.
Dalton transactions (Cambridge, England : 2003) 2012;41(42):13210-7.
2012: D Suresh; Maria José Calhorda; Ana Charas; Roberto E Di Paolo; Clara S B Gomes; Pedro T Gomes; António L Maçanita; Jorge Morgado; M Teresa Duarte
Syntheses and photophysical properties of new iminopyrrolyl boron complexes and their application in efficient single-layer non-doped OLEDs prepared by spin coating.
Dalton transactions (Cambridge, England : 2003) 2012;41(28):8502-5.
2011: Luís F Veiros; Maria José Calhorda
Indenyl effect in dissociative reactions. Nucleophilic substitution in iron carbonyl complexes: a case study.
Dalton transactions (Cambridge, England : 2003) 2011;40(42):11138-46.
2011: Carla A Gamelas; Eberhardt Herdtweck; Miguel Machuqueiro; Cláudia C L Pereira; Carlos C Romão; Nuno A G Bandeira; Maria José Calhorda; Luís F Veiros
Indenyl ring slippage in crown thioether complexes [IndMo(CO)2L]+ and C-S activation of trithiacyclononane: experimental and theoretical studies.
Dalton transactions (Cambridge, England : 2003) 2011;40(40):10513-25.
2011: Orlando Pinto; João Sardinha; Pedro D Vaz; Rudolph Abramovitch; Maria José Calhorda; Maria São José Nascimento; Nair Nazareth; Fátima Piedade; Madalena Pinto; Amélia P Rauter
Synthesis of tetrahydronaphthalene lignan esters by intramolecular cyclization of ethyl p-azidophenyl-2-phenylalkanoates and evaluation of the growth inhibition of human tumor cell lines.
Journal of medicinal chemistry 2011;54(9):3175-87.
2010: Daniel Bandarra; Miguel Lopes; Telma Lopes; Joana Almeida; Marta S Saraiva; Maria Vasconcellos-Dias; Carla D Nunes; Vitor Félix; Paula Brandão; Pedro D Vaz; Margarida Meireles; Maria José Calhorda
Mo(II) complexes: a new family of cytotoxic agents?
Journal of inorganic biochemistry 2010;104(11):1171-7.
2010: Maria José Calhorda; Carmen Ceamanos; Olga Crespo; M Concepción Gimeno; Antonio Laguna; Carmen Larraz; Pedro D Vaz; M Dolores Villacampa
Heteropolynuclear gold complexes with metallophilic interactions: modulation of the luminescent properties.
Inorganic chemistry 2010;49(18):8255-69.
2010: Matthias Welker; Simon Woodward; Luis F Veiros; Maria José Calhorda
Chemoselectivity as a delineator of cuprate structure in catalytic 1,4-addition of diorganozinc reagents to Michael acceptors.
Chemistry (Weinheim an der Bergstrasse, Germany) 2010;16(19):5620-9.
2009: Clara S B Gomes; Pedro T Gomes; M Teresa Duarte; Roberto E Di Paolo; António L Maçanita; Maria José Calhorda
Synthesis, structure, and photophysical characterization of blue-green luminescent zinc complexes containing 2-iminophenanthropyrrolyl ligands.
Inorganic chemistry 2009;48(23):11176-86.
2009: Frantisek Hartl; Anna K Renfrew; Frédéric Lafolet; Taasje Mahabiersing; Maria José Calhorda; Sylvie Chardon-Noblat; Matti Haukka; Alain Deronzier
Soluble redox-active polymetallic chains [{Ru0(CO)(L)(bpy)}m](n) (bpy = 2,2'-bipyridine, L = PrCN, Cl-; m = 0, -1): electrosynthesis and characterization.
Inorganic chemistry 2009;48(17):8233-44.
2008: Patrícia M Reis; Paulo Jorge Costa; Carlos C Romão; José A Fernandes; Maria José Calhorda; Beatriz Royo
Hydrogen activation by high-valent oxo-molybdenum(VI) and -rhenium(VII) and -(V) compounds.
Dalton transactions (Cambridge, England : 2003) 2008;(13):1727-33.
2008: Daesung Chong; Derek R Laws; Ayman Nafady; Paulo J Costa; Arnold L Rheingold; Maria José Calhorda; William E Geiger
[Re(eta(5)-C5H5)(CO)3]+ family of 17-electron compounds: monomer/dimer equilibria and other reactions.
Journal of the American Chemical Society 2008;130(8):2692-703.
2007: Carla D Nunes; Pedro D Vaz; Ana C Fernandes; Paula Ferreira; Carlos C Romão; Maria José Calhorda
Loading and delivery of sertraline using inorganic micro and mesoporous materials.
European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft für Pharmazeutische Verfahrenstechnik e.V 2007;66(3):357-65.
2007: Maria José Calhorda; Andreas Krapp; Gernot Frenking
A new look at the ylidic bond in phosphorus ylides and related compounds: energy decomposition analysis combined with a domain-averaged fermi hole analysis.
The journal of physical chemistry. A 2007;111(15):2859-69.
2007: Pedro D Vaz; Carla D Nunes; Maria Vasconcellos-Dias; Mariela M Nolasco; Paulo J A Ribeiro-Claro; Maria José Calhorda
Vibrational study on the local structure of post-synthesis and hybrid mesoporous materials: are there fundamental distinctions?
Chemistry (Weinheim an der Bergstrasse, Germany) 2007;13(28):7874-82.
2007: Paulo J Costa; Carlos C Romão; Ana C Fernandes; Beatriz Royo; Patrícia M Reis; Maria José Calhorda
Catalyzing aldehyde hydrosilylation with a molybdenum(VI) complex: a density functional theory study.
Chemistry (Weinheim an der Bergstrasse, Germany) 2007;13(14):3934-41.
2006: Ayman Nafady; Paulo J Costa; Maria José Calhorda; William E Geiger
Electrochemical oxidation of CoCp(CO)2: radical-substrate reaction of a 17 e-/18 e- pair and production of a unique dimer radical.
Journal of the American Chemical Society 2006;128(51):16587-99.
2006: Ignacio Fernández; René Hermatschweiler; Frank Breher; Paul S Pregosin; Luís F Veiros; Maria José Calhorda
High-yield ruthenium-catalyzed Friedel-Crafts-type allylation reactions using dicationic RuIV catalysts.
Angewandte Chemie (International ed. in English) 2006;45(38):6386-91.
2006: Manuel Bardají; Maria José Calhorda; Paulo J Costa; Peter G Jones; Antonio Laguna; M Reyes Pérez; M Dolores Villacampa
Synthesis, structural characterization, and theoretical studies of gold(I) and gold(I)-gold(III) thiolate complexes: quenching of gold(I) thiolate luminescence.
Inorganic chemistry 2006;45(3):1059-68.
2005: Marjolaine Doux; Nicolas Mézailles; Louis Ricard; Pascal Le Floch; Pedro D Vaz; Maria José Calhorda; Taasje Mahabiersing; Frantisek Hartl
Syntheses, X-ray structures, photochemistry, redox properties, and DFT calculations of interconvertible fac- and mer-[Mn(SPS)(CO)3] isomers containing a flexible SPS-based pincer ligand.
Inorganic chemistry 2005;44(25):9213-24.
2005: Daesung Chong; Ayman Nafady; Paulo J Costa; Maria José Calhorda; William E Geiger
Anodic preparation of [Re2Cp2(CO)6]2+: a dimeric dication that provides the powerful one-electron oxidant [ReCp(CO)3]+.
Journal of the American Chemical Society 2005;127(45):15676-7.
2005: Javier E Aguado; Maria José Calhorda; M Concepción Gimeno; Antonio Laguna
Unprecedented eta3-M3 coordination mode in a terpyridine ligand.
Chemical communications (Cambridge, England) 2005;(26):3355-6.
2005: René Hermatschweiler; Ignacio Fernández; Frank Breher; Paul S Pregosin; Luís F Veiros; Maria José Calhorda
Ruthenium-catalyzed allylic alkylation reactions: carbonate-based catalysts and intermediates.
Angewandte Chemie (International ed. in English) 2005;44(28):4397-400.
2004: Luís F Veiros; Georg Dazinger; Karl Kirchner; Maria José Calhorda; Roland Schmid
By what mechanisms are metal cyclobutadiene complexes formed from alkynes?
Chemistry (Weinheim an der Bergstrasse, Germany) 2004;10(22):5860-70.
2004: Andrea Ienco; Maria José Calhorda; Joachim Reinhold; Francesca Reineri; Claudio Bianchini; Maurizio Peruzzini; Francesco Vizza; carlo mealli
Activation of molecular hydrogen over a binuclear complex with Rh2S2 core: DFT calculations and NMR mechanistic studies.
Journal of the American Chemical Society 2004;126(38):11954-65.
2004: João Costa Pessoa; Maria José Calhorda; Isabel Cavaco; Paulo J Costa; Isabel Correia; Dina Costa; Luís F Vilas-Boas; Vítor Félix; Robert D Gillard; Rui T Henriques; Robert Wiggins
N-Salicylideneamino acidato complexes of oxovanadium(IV). The cysteine and penicillamine complexes.
Dalton transactions (Cambridge, England : 2003) 2004;(18):2855-66.
2004: Frank W Vergeer; Pavel Matousek; Michael Towrie; Paulo J Costa; Maria José Calhorda; Frantisek Hartl
Low-lying excited states and primary photoproducts of [Os3(CO)10(s-cis-L)] (L=cyclohexa-1,3-diene, buta-1,3-diene)] clusters studied by picosecond time-resolved UV/Vis and IR spectroscopy and by density functional theory.
Chemistry (Weinheim an der Bergstrasse, Germany) 2004;10(14):3451-60.
2003: Karl Kirchner; Maria José Calhorda; Roland Schmid; Luís F Veiros
Mechanism for the cyclotrimerization of alkynes and related reactions catalyzed by CpRuCl.
Journal of the American Chemical Society 2003;125(38):11721-9.
2002: Eva Rüba; Kurt Mereiter; Roland Schmid; Valentin N Supunov; Karl Kirchner; Herwig Schottenberger; Maria José Calhorda; Luís F Veiros
Selective C-C bond formation between alkynes mediated by the [RuCp(PR)(3)](+) fragment leading to allyl, butadienyl, and allenyl carbene complexes--an experimental and theoretical study.
Chemistry (Weinheim an der Bergstrasse, Germany) 2002;8(17):3948-61.
2002: Fritz E Kühn; Michelle Groarke; Eva Bencze; Eberhardt Herdtweck; Angela Prazeres; Ana M Santos; Maria José Calhorda; Carlos C Romão; Isabel S Gonçalves; André D Lopes; Martyn Pillinger
Octahedral bipyridine and bipyrimidine dioxomolybdenum(VI) complexes: characterization, application in catalytic epoxidation, and density functional mechanistic study.
Chemistry (Weinheim an der Bergstrasse, Germany) 2002;8(10):2370-83.
2002: Maarten J Bakker; Frank W Vergeer; Frantisek Hartl; Patrick Rosa; Louis Ricard; Pascal Le Floch; Maria José Calhorda
Bonding and redox properties of [Os(3)(CO)(9)(tmbp)(L)] (tmbp=4,4',5,5'-tetramethyl-2,2'-biphosphinine; L=CO, PPh(3)) clusters with an unprecedented electron-deficient metallic core and doubly bridging biphosphinine dianion.
Chemistry (Weinheim an der Bergstrasse, Germany) 2002;8(7):1741-52.
2002: Maria José Calhorda; Carlos C Romão; Luís F Veiros
The nature of the indenyl effect.
Chemistry (Weinheim an der Bergstrasse, Germany) 2002;8(4):868-75.
2001: M E Stoll; P Belanzoni; Maria José Calhorda; Michael G B Drew; Vítor Félix; William E Geiger; C A Gamelas; I S Gonçalves; Carlos C Romão; Luís F Veiros
Stepwise hapticity changes in sequential one-electron redox reactions of indenyl-molybdenum complexes: combined electrochemical, ESR, X-ray, and theoretical studies.
Journal of the American Chemical Society 2001;123(43):10595-606.
2000: Maria José Calhorda; Olga Crespo; M Concepción Gimeno; Peter G Jones; Antonio Laguna; José M López-De-Luzuriaga; J L Perez; M A Ramón; Luís F Veiros
Synthesis, structure, luminescence, and theoretical studies of tetranuclear gold clusters with phosphinocarborane ligands.
Inorganic chemistry 2000;39(19):4280-5.