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Results: 1149

Marcel Swart
A new family of hybrid density functionals
Chemical Physics Letters, 2013, 580, 166-171
DOI: 10.1016/j.cplett.2013.06.045

Yevhen Horbatenko, Sergei F. Vyboishchikov
Si⋅⋅⋅H Interligand Interactions in Cobalt(V) and Iridium(V) Bis(silyl)bis(hydride) Complexes
ChemPlusChem, 2013, 78, 1073-1081
DOI: 10.1002/cplu.201300174

Sílvia Osuna, Marcel Swart

Editorial (Hot Topic: Nanoreactors and Molecular Prisons)
COC, 2013, 17, 1469-1469
DOI: 10.2174/1385272811317140002
Keywords: Computational chemistry, Confined space, Density Functional Theory

Albert Poater, Raffaele Credendino, Christian Slugovc, Luigi Cavallo
Exploring new generations of ruthenium olefin metathesis catalysts: the reactivity of a bis-ylidene ruthenium complex by DFT
Dalton Trans., 2013, 42, 7271-7275
DOI: 10.1039/c3dt32884h

Laura Falivene, Albert Poater, Catherine S. J. Cazin, Christian Slugovc, Luigi Cavallo
Energetics of the ruthenium–halide bond in olefin metathesis (pre)catalysts
Dalton Trans., 2013, 42, 7312-7317
DOI: 10.1039/c2dt32277c

Albert Poater, Laura Falivene, César A. Urbina-Blanco, Simone Manzini, Steven P. Nolan, Luigi Cavallo
How does the addition of steric hindrance to a typical N-heterocyclic carbene ligand affect catalytic activity in olefin metathesis?
Dalton Trans., 2013, 42, 7433-7439
DOI: 10.1039/c3dt32980a

Maite Canals, Rafael Gonzalez-Olmos, Miquel Costas, Anna Company
Robust Iron Coordination Complexes with N-Based Neutral Ligands As Efficient Fenton-Like Catalysts at Neutral pH
Environmental Science & Technology, 2013, 47, 9918-9927
DOI: 10.1021/es401602t

Jordi Rich, Montserrat Rodríguez, Isabel Romero, Xavier Fontrodona, Piet W. N. M. van Leeuwen, Zoraida Freixa, Xavier Sala, Albert Poater, Miquel Solà
N-Tetradentate SPANamine Derivatives and Their Mn^II-Complexes as Catalysts for Epoxidation of Alkenes
Eur. J. Inorg. Chem., 2013, 2013, 1213-1224
DOI: 10.1002/ejic.201201154

Sergi Ruiz-Barragan, Lluís Blancafort
Photophysics of fulvene under the non-resonant stark effect. Shaping the conical intersection seam
Faraday Discuss., 2013, 163, 497-512
DOI: 10.1039/c3fd20155d

Miquel Solà
Forty years of Clar’s aromatic π-sextet rule
Front. Chem., 2013, 1, ASAP-
DOI: 10.3389/fchem.2013.00022
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization