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Results: 1514

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

Stepan Stepanović, Ljubica Andjelković, Matija Zlatar, Katarina Anđelković, Maja Gruden-Pavlović, Marcel Swart
Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study
Inorg. Chem., 2013, 52, 13415-13423
DOI: 10.1021/ic401752n

Majid El-Hamdi, Jordi Poater, F. Matthias Bickelhaupt, Miquel Solà
X2Y2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)
Inorg. Chem., 2013, 52, 2458-2465
DOI: 10.1021/ic3023503

Lydia Vaquer, Albert Poater, Jonathan De Tovar, Jordi García-Antón, Miquel Solà, Antoni Llobet, Xavier Sala
Ruthenium Complexes with Chiral Bis-Pinene Ligands: an Array of Subtle Structural Diversity
Inorg. Chem., 2013, 52, 4985-4992
DOI: 10.1021/ic302678b

Irene Prat, Anna Company, Teresa Corona, Teodor Parella, Xavi Ribas, Miquel Costas
Assessing the Impact of Electronic and Steric Tuning of the Ligand in the Spin State and Catalytic Oxidation Ability of the FeII(Pytacn) Family of Complexes
Inorg. Chem., 2013, 52, 9229-9244
DOI: 10.1021/ic4004033

Božidar Čobeljić, Andrej Pevec, Iztok Turel, Marcel Swart, Dragana Mitić, Marina Milenković, Ivanka Marković, Maja Jovanović, Dušan Sladić, Marko Jeremić, Katarina Anđelković
Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide
Inorganica Chimica Acta, 2013, 404, 5-12
DOI: 10.1016/j.ica.2013.04.017

Marcel Swart
Spin states of (bio)inorganic systems: Successes and pitfalls
Int. J. Quantum Chem., 2013, 113, 2-7
DOI: 10.1002/qua.24255

Ramon Carbó-Dorca, Emili Besalú
EMP as a similarity measure: a geometric point of view
J Math Chem, 2013, 51, 382-389
DOI: 10.1007/s10910-012-0089-4
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
Function extended spaces
J Math Chem, 2013, 51, 660-671
DOI: 10.1007/s10910-012-0110-y
Keywords: Molecular similarity

Olaf Cussó, Isaac Garcia-Bosch, Xavi Ribas, Julio Lloret-Fillol, Miquel Costas
Asymmetric Epoxidation with H2O2 by Manipulating the Electronic Properties of Non-heme Iron Catalysts
J. Am. Chem. Soc., 2013, 135, 14871-14878
DOI: 10.1021/ja4078446

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