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Results: 921

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 Fe^IV (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

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