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Results: 544

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

Eva Pump, Albert Poater, Michaela Zirngast, Ana Torvisco, Roland Fischer, Luigi Cavallo, Christian Slugovc
Impact of Electronic Modification of the Chelating Benzylidene Ligand in cis-Dichloro-Configured Second-Generation Olefin Metathesis Catalysts on Their Activity
Organometallics, 2014, 33, 2806-2813
DOI: 10.1021/om500315t

Cristina Butchosa, Sílvia Simon, Lluís Blancafort, Alexander A. Voityuk
On the performance of the Kohn–Sham orbital approach in the calculation of electron transfer parameters. The three state model
Phys. Chem. Chem. Phys., 2014, 16, 17154-17162
DOI: 10.1039/c4cp02117g