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Results: 1453

Robert Ponec, Ferran Feixas
Domain Averaged Fermi Hole Analysis for Open-Shell Systems
The Journal of Physical Chemistry A, 2009, 113, 5773-5779
DOI: 10.1021/jp9015245

R. Ponec, Ferran Feixas
Peculiarities of Multiple Cr−Cr Bonding. Insights from the Analysis of Domain-Averaged Fermi Holes
The Journal of Physical Chemistry A, 2009, 113, 8394-8400
DOI: 10.1021/jp903144q

Lluís Blancafort, Miquel Duran, Jordi Poater, Pedro Salvador, Sílvia Simon, Miquel Solà, Alexander A. Voityuk
Excess charge delocalization in organic and biological molecules: some theoretical notions
Theor Chem Acc, 2009, 123, 29-40
DOI: 10.1007/s00214-009-0538-8

Eduard Matito, Juan Manuel Barroso, Emili Besalú, Ove Christiansen, Josep M. Luis
The vibrational auto-adjusting perturbation theory
Theor Chem Acc, 2009, 123, 41-49
DOI: 10.1007/s00214-009-0535-y

Anna Company, Sara Palavicini, Isaac Garcia-Bosch, Ruben Mas-Ballesté, Lawrence Que, Elena V. Rybak-Akimova, Luigi Casella, Xavi Ribas, Miquel Costas
Tyrosinase-Like Reactivity in a CuIII2(-O)2 Species
Chem-Eur J., 2008, 14, 3535-3538
DOI: 10.1002/chem.200800229

Salvatore Filippone, Marta Izquierdo Barroso, Angel Martín-Domenech, Sílvia Osuna, Miquel Solà, Nazario Martín
On the Mechanism of the Thermal Retrocycloaddition of Pyrrolidinofullerenes (Retro-Prato Reaction)
Chem-Eur J., 2008, 14, 5198-5206
DOI: 10.1002/chem.200800096

Salvatore Filipone, Marta Izquierdo Barroso, Angel Martín-Domenech, Silvia Osuna, Miquel Solà, Nazario Martín
On the Mechanism of the Thermal Retro‐Cycloaddition of Fulleropyrrolidines (Retro‐Prato Reaction)
Chem-Eur J., 2008, 14, 5709-5709
DOI: 10.1002/chem.200890073

Anna Company, Laura Gómez, Xavier Fontrodona, Xavi Ribas, Miquel Costas
A Novel Platform for Modeling Oxidative Catalysis in NonHeme Iron Oxygenases with Unprecedented Efficiency
Chem-Eur J., 2008, 14, 5727-5731
DOI: 10.1002/chem.200800724

Sandra Brun, Lídia Garcia, Iván González, Anna Torrent, Anna Dachs, Anna Pla-Quintana, Teodor Parella, Anna Roglans
Fused tetracycles with a benzene or cyclohexadiene core: [2 + 2 + 2] cycloadditions on macrocyclic systems
Chem. Commun., 2008, 0, 4339-4341
DOI: 10.1039/b806524a

Alexander A. Voityuk
Charge-on-site scheme to estimate the electronic coupling in electron transfer systems
Chemical Physics Letters, 2008, 451, 153-157
DOI: 10.1016/j.cplett.2007.11.080

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