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Results: 763

Jordi Poater, Miquel Solà, Ibon Alkorta, José Elguero
Aromaticity and Magnetic Properties of 1- and 2-Indenones and Their Aza Derivatives
Eur. J. Org. Chem., 2014, 2014, 5370-5377
DOI: 10.1002/ejoc.201402509

Martí Fernández, Meritxell Ferré, Anna Pla-Quintana, Teodor Parella, Roser Pleixats, Anna Roglans
Rhodium-NHC Hybrid Silica Materials as Recyclable Catalysts for [2+2+2] Cycloaddition Reactions of Alkynes
Eur. J. Org. Chem., 2014, 2014, 6242-6251
DOI: 10.1002/ejoc.201402649

Ferran Acuña-Parés, Miquel Costas, Josep M. Luis, Julio Lloret-Fillol
Theoretical Study of the Water Oxidation Mechanism with Non-heme Fe(Pytacn) Iron Complexes. Evidence That the FeIV (O)(Pytacn) Species Cannot React with the Water Molecule To Form the O–O Bond
Inorg. Chem., 2014, 53, 5474-5485
DOI: 10.1021/ic500108g

Laia Francàs, Rosa M. González-Gil, Albert Poater, Xavier Fontrodona, Jordi García-Antón, Xavier Sala, Lluís Escriche, Antoni Llobet
Synthesis, Characterization, and Linkage Isomerism in Mononuclear Ruthenium Complexes Containing the New Pyrazolate-Based Ligand Hpbl
Inorg. Chem., 2014, 53, 8025-8035
DOI: 10.1021/ic5009076

Esther Córdova-Mateo, Jordi Poater, Bruno Teixeira-Dias, Oscar Bertran, Francesc Estrany, Luis J. del Valle, Miquel Solà, Carlos Alemán
Electroactive polymers for the detection of morphine
J Polym Res, 2014, 21, 565-577
DOI: 10.1007/s10965-014-0565-6

Lluís Blancafort, Alexander A. Voityuk
Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study
J. Chem. Phys., 2014, 140, 095102
DOI: 10.1063/1.4867118

Alexander A. Voityuk
Fragment transition density method to calculate electronic coupling for excitation energy transfer
J. Chem. Phys., 2014, 140, 244117
DOI: 10.1063/1.4884944

Heribert Reis, Josep M. Luis, Marc Garcia-Borràs, Bernard Kirtman
Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials
J. Chem. Theory Comput., 2014, 10, 236-242
DOI: 10.1021/ct400938a

Ferran Feixas, Miquel Solà, Juan M. Barroso, Jesus M. Ugalde, Eduard Matito
New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices
J. Chem. Theory Comput., 2014, 10, 3055-3065
DOI: 10.1021/ct5002736

Israel Fernández, Miquel Solà, F. Matthias Bickelhaupt
Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng
J. Chem. Theory Comput., 2014, 10, 3863-3870
DOI: 10.1021/ct500444z

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