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• A biocompatible redox MRI probe based on a Mn(ii)/Mn(iii) porphyrin

  Pinto, S. M. A., Calvete, M. J. F., Ghica, M. E., Soler, S., Gallardo, I., Pallier, A., Laranjo, M. B., Cardoso, A. M. S., Castro, M. M. C. A., Brett, C. M. A., Pereira, M. M., Tóth, É. & Geraldes, C. F. G. C., 1 Jan 2019, In: Dalton Transactions. 48, p. 3249-3262

  Research output: Contribution to journal › Article › Research
  13 Citations (Scopus)

• A bio-clinical approach for prediction of sudden cardiac death in outpatients with heart failure: The ST2-SCD score

  Lupón, J., Cediel, G., Moliner, P., de Antonio, M., Domingo, M., Zamora, E., Núñez, J., González, B., Santiago-Vacas, E., Santesmases, J., Troya, M. I., Díez-Quevedo, C., Boldó, M., Barallat, J. & Bayes-Genis, A., 15 Oct 2019, In: International Journal of Cardiology. 293, p. 148-152

  Research output: Contribution to journal › Article › Research
  12 Citations (Scopus)

• A bi-objective approach for scheduling ground-handling vehicles in airports

  Padrón, S., Guimarans, D., Ramos, J. J. & Fitouri-Trabelsi, S., 1 Jul 2016, In: Computers and Operations Research. 71, p. 34-53

  Research output: Contribution to journal › Article › Research › peer-review
  30 Citations (Scopus)

• A bioavailability/bioequivalence and pharmacokinetic study of two oral doses of torasemide (5 and 10 mg): Prolonged-release versus the conventional formulation

  Barbanoj, M. J., Ballester, M. R., Antonijoan, R. M., Puntes, M., Gropper, S., Santos, B., Albet, C. & Guglietta, A., 1 May 2009, In: Clinical and Experimental Pharmacology and Physiology. 36, 5-6, p. 469-477

  Research output: Contribution to journal › Article › Research › peer-review
  9 Citations (Scopus)

• A bioavailability/bioequivalence and pharmacokinetic study of two oral doses of torasemide (5 and 10mg): prolonged-release versus conventional formulation

  Barbanoj, MJ., Ballester, RM., Antonijoan, RM., Puntes, M., Gropper, S., Albet, C. & Guglietta, A., 1 Jan 2009, In: Clinical and Experimental Pharmacology and Physiology. 36, p. 469-477

  Research output: Contribution to journal › Article › Research

  9 Citations (Scopus)

• A binuclear copper(II) complex of the antihypertensive drug Labetalol: synthesis and properties

  Skumryev, V. H., 1 Jan 2006, In: Journal of the University of Chemical Technology and Metallurgy. 41, p. 193-

  Research output: Contribution to journal › Article › Research

• Ab Initio Study on the Effect of Attaching a Hydrogen Molecule to the (H₅O₂ )⁺ Ion Cluster

  Bosch, E., Moreno, M. & Lluch, J. M., 1 Jan 1992, In: J. Chem. Phys.. 97, 0, p. 6469-6471

  Research output: Contribution to journal › Article › Research

  8 Citations (Scopus)

• Ab initio study on the effect of attaching a hydrogen molecule to the (H<inf>5</inf>O<inf>2</inf>)⁺ ion cluster

  Bosch, E., Moreno, M. & Lluch, J. M., 1 Jan 1992, In: The Journal of Chemical Physics. 97, 9, p. 6469-6471

  Research output: Contribution to journal › Article › Research › peer-review
  8 Citations (Scopus)

• Ab initio study of the solvent effect on the basicity of methylamines

  Galera, S., Oliva, A., Lluch, J. M. & Bertrán, J., 1 Jan 1984, In: Journal of Molecular Structure: THEOCHEM. 110, 1-2, p. 15-21

  Research output: Contribution to journal › Article › Research › peer-review
  16 Citations (Scopus)

• Ab initio study of the reaction between methylene tungsten chloride (CI4W=CH2) and ethylene

  Translated title of the contribution: Ab initio study of the reaction between methylene tungsten chloride (CI4W=CH2) and ethyleneSodupe, M., Lluch, J. M., Oliva, A. & Bertran, J., 1 Jan 1991, In: Journal of Molecular Structure: THEOCHEM. 83, p. 37-47

  Research output: Contribution to journal › Article › Research › peer-review

  6 Citations (Scopus)

• Ab Initio Study of the Reaction between Cl₄Mo = CH₂ and Ethylene

  Translated title of the contribution: Ab Initio Study of the Reaction between Cl₄ Mo = CH₂ and EthyleneSodupe, M., Lluch, J. M., Oliva, A. & Bertrán, J., 6 Dec 1991, In: Journal of Molecular Structure: THEOCHEM. 15, 0, p. 37-47

  Research output: Contribution to journal › Article › Research › peer-review
  6 Citations (Scopus)

• Ab initio study of the O(1D) + CH4(X1A1) --> OH(X2P) + CH3(X2A2") reaction. Ground and excited potential energy surfaces.

  Hernando, J., Millán, J., Sayós, R. & González, M., 1 Jan 2003, In: Journal of Chemical Physics. 119, 18, p. 9504-9512

  Research output: Contribution to journal › Article › Research
  19 Citations (Scopus)

• Ab Initio Study of the NH₃ + OH Reaction

  Giménez, X., Moreno, M. & Lluch, J. M., 1 Jan 1992, In: Chem. Phys.. 196, 0, p. 41-46

  Research output: Contribution to journal › Article › Research

  14 Citations (Scopus)

• Ab initio study of the NH<inf>3</inf> + OH reaction

  Giménez, X., Moreno, M. & Lluch, J. M., 1 Sep 1992, In: Chemical Physics. 165, 1, p. 41-46

  Research output: Contribution to journal › Article › Research › peer-review
  14 Citations (Scopus)

• Ab Initio Study of the Hydration of CO₂ by Carbonic Anhydrase. A Comparison between the Lipscomb and Linskog Mechanisms

  Solà, M., Lledós, A., Duran, M. & Bertrán, J., 1 Jan 1992, In: J. Am. Chem. Soc.. 114, 0, p. 869-877

  Research output: Contribution to journal › Article › Research

  73 Citations (Scopus)

• Ab Initio Study of the HCO₃^-H₂O Exchange in the (NH₃)₃ Zn^II (HCO₃^-) Complex

  Solà, M., Andrés, J. L., Duran, M., Lledós, A. & Bertrán, J., 1 Jan 1995, In: Theoretica Chimica Acta. 91, 0, p. 331-351

  Research output: Contribution to journal › Article › Research

• Ab initio study of the HCO<inf>3</inf>^-/H<inf>2</inf>O exchange in the (NH<inf>3</inf>)<inf>3</inf> Zn^II(HCO<inf>3</inf>^-) complex

  Solà, M., Andrés, J. L., Duran, M., Lledós, A. & Bertrán, J., 1 Jan 1995, In: Theoretica Chimica Acta. 91, 5-6, p. 333-351

  Research output: Contribution to journal › Article › Research › peer-review
  4 Citations (Scopus)

• Ab initio study of the ground and low-lying states of FeH

  Sodupe, M., Lluch, J. M., Oliva, A., Illas, F. & Rubio, J., 1 Jan 1990, In: The Journal of Chemical Physics. 92, 4, p. 2478-2480

  Research output: Contribution to journal › Article › Research › peer-review
  24 Citations (Scopus)

• Ab Initio Study of the Effect of External Perturbations in the Dissociation of CH₃ Cl

  Solà, M., Carbonell, E., Lledós, A., Duran, M. & Bertran, J., 1 Jan 1992, In: J. Mol. Struct.. 255, 0, p. 283-296

  Research output: Contribution to journal › Article › Research

  7 Citations (Scopus)

• Ab initio study of the effect of external perturbations in the dissociation of CH<inf>3</inf>Cl

  Solà, M., Carbonell, E., Lledós, A., Duran, M. & Bertran, J., 24 Mar 1992, In: Journal of Molecular Structure: THEOCHEM. 255, C, p. 283-296

  Research output: Contribution to journal › Article › Research › peer-review
  7 Citations (Scopus)

• Ab Initio Study of the Effect ob Substituent on the Addition of HF to Fluorinated Derivatives of Ethylene

  Solà, M., Lledós, A., Duran, M., Bertrán, J. & Ventura, O. N., 1 Jan 1990, In: J. Comput. Chem.. 11, 0, p. 170-180

  Research output: Contribution to journal › Article › Research

  12 Citations (Scopus)

• Ab Initio Study of the Coordination Modes of the Tetrahydroborato Ligands: Structure of the Cu(BH₄) (PH₃)_n (n=1,2,3) Complexes

  Jarid, A., Lledós, A., Jean, Y. & Volatron, F., 1 Jan 1995, In: Chem. Eur. J.. 1, 0, p. 436-440

  Research output: Contribution to journal › Article › Research

  9 Citations (Scopus)

• Ab initio Study of the Coordination Modes of the Tetrahydroborato Ligand: Structure of the [Cu(BH<inf>4</inf>)(PH<inf>3</inf>)<inf>n</inf>] (n = 1, 2, 3) Complexes

  Jarid, A., Lledos, A., Jean, Y. & Volatron, F., 1 Jan 1995, In: Chemistry – A European Journal. 1, 7, p. 436-440

  Research output: Contribution to journal › Article › Research › peer-review
  9 Citations (Scopus)

• Ab Initio Study of the Coordination Modes of Tetrahydroborato Ligands: What is the Actual Structure of the Ti (BH₄)₃ (PMe₃)₂ Complex?

  Voltaron, F., Duran, M., Lledós, A. & Jean, Y., 1 Jan 1993, In: Inorg. Chem.. 32, 0, p. 951-954

  Research output: Contribution to journal › Article › Research

  24 Citations (Scopus)

• Ab Initio Study of the Coordination Modes of Tetrahydroborato Ligands: What Is the Actual Structure of the Ti(BH<inf>4</inf>)<inf>3</inf>(PMe<inf>3</inf>)2 Complex?

  Volatron, F., Duran, M., Lledos, A. & Jean, Y., 1 Jan 1993, In: Inorganic Chemistry. 32, 6, p. 951-954

  Research output: Contribution to journal › Article › Research › peer-review
  24 Citations (Scopus)

• Ab Initio Study of the Coordination Modes of Tetrahydroborato Ligands: The High-Spin Complex V(BH<inf>4</inf>)<inf>3</inf>(PH<inf>3</inf>)<inf>2</inf>

  Lledos, A., Duran, M., Jean, Y. & Volatron, F., 1 Nov 1991, In: Inorganic Chemistry. 30, 23, p. 4440-4445

  Research output: Contribution to journal › Article › Research › peer-review
  24 Citations (Scopus)

• Ab initio Study of the Coordination Modes of Tetrahydroborato Ligands: the High-spin Complex (PH₃)₂ V(BH₄)₃

  Lledós, A., Duran, M., Jean, Y. & Voltaron, F., 1 Jan 1991, In: Inorg. Chem.. 30, 0, p. 4440-4445

  Research output: Contribution to journal › Article › Research

  24 Citations (Scopus)

• Ab Initio Study of the Coordination Modes of Tetrahydroborato Ligands: Structure of the Ti (BH₄)₃ Complex

  Jarid, A., Lledós, A., Jean, Y. & Volatron, F., 1 Jan 1993, In: Inorg. Chem.. 32, 0, p. 4695-4699

  Research output: Contribution to journal › Article › Research

  20 Citations (Scopus)

• Ab Initio Study of the Coordination Modes of Tetrahydroborato Ligands: Structure of the Ti(BH<inf>4</inf>)<inf>3</inf> Complex

  Jarid, A., Lledos, A., Jean, Y. & Volatron, F., 1 Jan 1993, In: Inorganic Chemistry. 32, 22, p. 4695-4699

  Research output: Contribution to journal › Article › Research › peer-review
  20 Citations (Scopus)

• Ab initio study of substituent effect on the addition of hydrogen fluoride to fluoroethylenes

  Solà, M., Lledós, A., Duran, M., Bertrán, J. & Ventura, O. N., 1 Jan 1990, In: Journal of Computational Chemistry. 11, 2, p. 170-180

  Research output: Contribution to journal › Article › Research › peer-review
  12 Citations (Scopus)

• Ab Initio Study of Structure and Reactivity of H₂ CO.H₂O⁺ and Related Radical Cations

  Coitiño, E. L., Lledós, A., Serra, R., Bertrán, J. & Ventura, O. N., 1 Jan 1993, In: J. Am. Chem. Soc.. 115, 0, p. 9121-9126

  Research output: Contribution to journal › Article › Research

  24 Citations (Scopus)

• Ab Initio Study of Structure and Reactivity of H<inf>2</inf>CO·H<inf>2</inf>O^•+ and Related Radical Cations

  Coitiño, E. L., Ventura, O. N., Lledos, A., Serrad, R. & Bertran, J., 1 Oct 1993, In: Journal of the American Chemical Society. 115, 20, p. 9121-9126

  Research output: Contribution to journal › Article › Research › peer-review
  24 Citations (Scopus)

• Ab initio study of proper topological ferroelectricity in layered perovskite La<inf>2</inf>Ti<inf>2</inf>O<inf>7</inf>

  López-Pérez, J. & Íñiguez, J., 8 Aug 2011, In: Physical Review B - Condensed Matter and Materials Physics. 84, 7, 075121.

  Research output: Contribution to journal › Article › Research › peer-review
  44 Citations (Scopus)

• Ab initio study of endo/exo and diastereofacial selectivities in Diels-Alder reactions between chiral butenolides and cyclopentadiene

  Sbai, A., Branchadell, V. & Oliva, A., 26 Jan 1996, In: Journal of Organic Chemistry. 61, 2, p. 621-626

  Research output: Contribution to journal › Article › Research › peer-review

  20 Citations (Scopus)

• Ab Initio QM/MM Modeling of the Rate-Limiting Proton Transfer Step in the Deamination of Tryptamine by Aromatic Amine Dehydrogenase

  Ranaghan, K. E., Morris, W. G., Masgrau, L., Senthilkumar, K., Johannissen, L. O., Scrutton, N. S., Harvey, J. N., Manby, F. R. & Mulholland, A. J., 26 Oct 2017, In: Journal of Physical Chemistry B. 121, 42, p. 9785-9798

  Research output: Contribution to journal › Article › Research › peer-review
  11 Citations (Scopus)

• Ab initio molecular dynamics study of the hydration of Li⁺, Na⁺ and K⁺ in a montmorillonite model. Influence of isomorphic substitution

  Mignon, P., Ugliengo, P., Sodupe, M. & Hernandez, E. R., 8 Jan 2010, In: Physical Chemistry Chemical Physics. 12, 3, p. 688-697

  Research output: Contribution to journal › Article › Research › peer-review
  74 Citations (Scopus)

• Ab initio modelling of protein-biomaterial interactions: Influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces

  Rimola, A., Corno, M., Garza, J. & Ugliengo, P., 28 Mar 2012, In: Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 370, 1963, p. 1478-1498

  Research output: Contribution to journal › Review article › Research › peer-review
  28 Citations (Scopus)

• Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces

  Rimola, A., Corno, M., Zicovich-Wilson, C. & Ugliengo, P., 1 Dec 2008, In: Journal of the American Chemical Society. 130, 148, p. 16181-16183

  Research output: Contribution to journal › Article › Research
  91 Citations (Scopus)

• Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

  Rimola, A., Corno, M., Zicovich-Wilson, C. & Ugliengo, P., 1 Aug 2009, In: Physical Chemistry Chemical Physics. 11, 40, p. 9005-9007

  Research output: Contribution to journal › Article › Research
  37 Citations (Scopus)

• Ab initio ground potential energy surface and quasiclassical trajectory study of the O(1D) + CH4(X1A1) --> OH(X2P) + CH3(X2A2") reaction dynamics

  González, M., Hernando, J., Baños, I. & Sayós, R., 1 Jan 1999, In: Journal of Chemical Physics. 111, p. 8913-8924

  Research output: Contribution to journal › Article › Research
  40 Citations (Scopus)

• Ab initio ground potential energy surface, VTST and QCT study of the O(3P) + CH4(X1A1) --> OH(X2P) + CH3(X2A2") reaction

  González, M., Hernando, J., Millán, J. & Sayós, R., 1 Jan 1999, In: Journal of Chemical Physics. 110, 15, p. 7326-7338

  Research output: Contribution to journal › Article › Research
  76 Citations (Scopus)

• Ab initio ground PES and QCT study of the influence of molecular alignment and vibracional excitation on the K + HF --> KF + H reaction

  Sayós, R., Hernando, J., Sierra, J. D., Rodríguez, M. A. & González, M., 1 Jan 2001, In: Physical Chemistry Chemical Physics. 3, p. 4701-4711

  Research output: Contribution to journal › Article › Research

  8 Citations (Scopus)

• Ab initio electronic analysis of the hydride transfer in the CH₃ -H-CH₃⁺system

  Mestres, J., Duran, M. & Bertrán, J., 1 Jan 1994, In: Theoretica Chimica Acta. 0, 88, p. 325-338

  Research output: Contribution to journal › Article › Research

• Ab initio electronic analysis of the hydride transfer in the [CH<inf>3</inf>-H-CH<inf>3</inf>]⁺ system

  Mestres, J., Duran, M. & Bertrán, J., 1 Jun 1994, In: Theoretica Chimica Acta. 88, 4, p. 325-338

  Research output: Contribution to journal › Article › Research › peer-review
  22 Citations (Scopus)

• Ab initio design of chelating ligands relevant to Alzheimer's disease: Influence of metalloaromaticity

  Rimola, A., Alí-Torres, J., Rodríguez-Rodríguez, C., Poater, J., Matito, E., Solà, M. & Sodupe, M., 17 Nov 2011, In: Journal of Physical Chemistry A. 115, p. 12659-12666

  Research output: Contribution to journal › Article › Research › peer-review
  19 Citations (Scopus)

• Ab initio calculations predict a very low barrier for the rotation of the axial ligand in Fe(P)(Im)

  Maréchal, J. D., Maseras, F., Lledós, A., Mouawad, L. & Perahia, D., 26 Feb 2002, In: Chemical Physics Letters. 353, 5-6, p. 379-382

  Research output: Contribution to journal › Article › Research › peer-review
  8 Citations (Scopus)

• Ab Initio Calculations on the Rh (PH₃)Cl System. Influence of the Basis Section on Structural and Reactivity Trends of Transition Metal Complexes

  Maseras, F., Lledós, A., Duran, M. & Bertrán, J., 1 Jan 1992, In: Journal of the Chemical Society - Faraday Transactions. 88, 0, p. 1111-1117

  Research output: Contribution to journal › Article › Research

  7 Citations (Scopus)

• Ab initio calculations on the [Rh(PH<inf>3</inf>)<inf>3</inf>Cl] system. Influence of the basis set on the structural and reactivity trends of transition-metal complexes

  Maseras, F., Liedós, A., Duran, M. & Bertrán, J., 1 Dec 1992, In: Journal of the Chemical Society - Faraday Transactions. 88, 8, p. 1111-1117

  Research output: Contribution to journal › Article › Research › peer-review
  7 Citations (Scopus)

• Ab initio calculations on hydrogen storage in porous carbons

  Maresca, O., Marinelli, F., Pellenq, R. J. M., Duclaux, L., Azais, P. & Conard, J., 1 Jul 2005, In: Annales de Chimie: Science des Materiaux. 30, 4, p. 385-391

  Research output: Contribution to journal › Article › Research › peer-review

• Ab initio calculations of B diffusion in SiC

  Rurali, R., Hernández, E., Godignon, P., Rebollo, J. & Ordejón, P., 1 Jan 2002, In: Materials Science Forum. 389-393, p. 553-556

  Research output: Contribution to journal › Article › Research