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Results: 1868

C. Fonseca Guerra, T. van der Wijst, Jordi Poater, Marcel Swart, F. Matthias Bickelhaupt
Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in -stacking and hydrogen-bonding behavior
Theor Chem Acc, 2010, 125, 245-252
DOI: 10.1007/s00214-009-0634-9

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new DFT functional based on spin-states and SN2 barriers
, 2009, 1504, 703-706
DOI: 10.1063/1.4771792

Ferran Feixas, Miquel Solà, Marcel Swart
Chemical bonding and aromaticity in metalloporphyrins
Can. J. Chem., 2009, 87, 1063-1073
DOI: 10.1139/V09-037

J. Oscar C. Jiménez-Halla, Miquel Solà
Dtz Benzannulation Reactions: Heteroatom and Substituent Effects in Chromium Fischer Carbene Complexes
Chem-Eur J., 2009, 15, 12503-12520
DOI: 10.1002/chem.200901359

Sílvia Osuna, Marcel Swart, Miquel Solà
Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C60 and Ng2@C60 (Ng=He-Xe)
Chem-Eur J., 2009, 15, 13111-13123
DOI: 10.1002/chem.200901224

Tushar van der Wijst, Célia Fonseca Guerra, Marcel Swart, F. Matthias Bickelhaupt, Bernhard Lippert
Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to Pt
Chem-Eur J., 2009, 15, 209-218
DOI: 10.1002/chem.200801476

Anna Company, Yan Feng, Mireia Güell, Xavi Ribas, Josep M. Luis, Lawrence Que, Miquel Costas
Olefin-Dependent Discrimination between Two Nonheme HO-Fe^V=O Tautomeric Species in Catalytic H₂O₂ Epoxidations
Chem-Eur J., 2009, 15, 3359-3362
DOI: 10.1002/chem.200802597

Anna Dachs, Anna Torrent, Anna Roglans, Teodor Parella, Sílvia Osuna, Miquel Solà
Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20- and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies
Chem-Eur J., 2009, 15, 5289-5300
DOI: 10.1002/chem.200802548

Sílvia Osuna, Kendall N. Houk
Cycloaddition Reactions of Butadiene and 1,3-Dipoles to Curved Arenes, Fullerenes, and Nanotubes: Theoretical Evaluation of the Role of Distortion Energies on Activation Barriers
Chem. Eur. J., 2009, 15, 13219-13231
DOI: 10.1002/chem.200901761
OpenAccess: –
Keywords: Cycloaddition, Density Functional Theory, Fullerenes

David Hugas, Sílvia Simon, Miquel Duran, Célia FonsecakGuerra, F.Matthias Bickelhaupt
Dihydrogen Bonding: Donor-Acceptor Bonding (AH⋅⋅⋅HX) versus the H₂ Molecule (AH₂ X)
Chem. Eur. J., 2009, 15, 5814-5822
DOI: 10.1002/chem.200802641
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory