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Results: 819

Khatcharin Siriwong, Alexander A. Voityuk, Yuri A. Berlin
Can Charge Recombination in DNA Hairpins Be Controlled by Counterions?^†
J. Phys. Chem. C, 2010, 114, 20503-20509
DOI: 10.1021/jp104935h

Sílvia Osuna, Miquel Torrent-Sucarrat, Miquel Solà, Paul Geerlings, Christopher P. Ewels, Gregory Van Lier
Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination
J. Phys. Chem. C, 2010, 114, 3340-3345
DOI: 10.1021/jp908887n

Cristina Butchosa, Sílvia Simon, Alexander A. Voityuk
Electron transfer from aromatic amino acids to guanine and adenine radical cations in π stacked and T-shaped complexes
Org. Biomol. Chem., 2010, 8, 1870-1875
DOI: 10.1039/b927134a

Maria Besora, Sergei F. Vyboishchikov, Agustí Lledós, Feliu Maseras, Ernesto Carmona, Manuel L. Poveda
Mechanism for Hydride-Assisted Rearrangement from Ethylidene to Ethylene in Iridium Cationic Complexes
Organometallics, 2010, 29, 2040-2045
DOI: 10.1021/om1000315

Anna Dachs, Sílvia Osuna, Anna Roglans, Miquel Solà
Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinsons Catalyst, RhCl(PPh
Organometallics, 2010, 29, 562-569
DOI: 10.1021/om900836b

Eduard Matito, Jerzy Cioslowski, Sergei F. Vyboishchikov
Properties of harmonium atoms from FCI calculations: Calibration and benchmarks for the ground state of the two-electron species
Phys. Chem. Chem. Phys., 2010, 12, 6712-6716
DOI: 10.1039/b926389f

Ferran Feixas, Eduard Matito, Miquel Solà, Jordi Poater
Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel’s 4n + 2 rule
Phys. Chem. Chem. Phys., 2010, 12, 7126-
DOI: 10.1039/B924972A
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Alexander A. Voityuk
Conformational dependence of the electronic coupling for singlet excitation energy transfer in DNA. An INDO/S study
Phys. Chem. Chem. Phys., 2010, 12, 7403-7408
DOI: 10.1039/c003131c

Mireia Güell, Miquel Solà, Marcel Swart
Spin-state splittings of iron(II) complexes with trispyrazolyl ligands
Polyhedron, 2010, 29, 84-93
DOI: 10.1016/j.poly.2009.06.006
Keywords: Spin states

Miquel Solà, Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity
Symmetry, 2010, 2, 1156-1179
DOI: 10.3390/sym2021156