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Results: 506

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

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

Albert Poater, Eva Pump, Sai Vikrama Chaitanya Vummaleti, Luigi Cavallo
The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis
J. Chem. Theory Comput., 2014, 10, 4442-4448
DOI: 10.1021/ct5003863

Alexander A. Voityuk
INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules
J. Chem. Theory Comput., 2014, 10, 4950-4958
DOI: 10.1021/ct500717u

Óscar Torres, Anna Roglans, Anna Pla-Quintana, Josep M. Luis, Miquel Solà
Computational insight into Wilkinson’s complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation
J. Organomet. Chem., 2014, 768, 15-22
DOI: 10.1016/j.jorganchem.2014.06.014

Alexander A. Voityuk
Estimation of Electronic Coupling for Singlet Excitation Energy Transfer
J. Phys. Chem. C, 2014, 118, 1478-1483
DOI: 10.1021/jp410802d

Marc Font, Ferran Acuña-Parés, Teodor Parella, Jordi Serra, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas, Xavi Ribas
Direct observation of two-electron Ag(I)/Ag(III) redox cycles in coupling catalysis
Nat Comms, 2014, 5, 4373
DOI: 10.1038/ncomms5373

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