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Results: 1514

Sílvia Osuna, Josep Morera, Montserrat Cases, Keiji Morokuma, Miquel Solà
DielsAlder Reaction between Cyclopentadiene and C60: An Analysis of the Performance of the ONIOM Method for the Study of Chemical Reactivity in Fullerenes and Nanotubes
J. Phys. Chem. A, 2009, 113, 9721-9726
DOI: 10.1021/jp904294y

Alexander A. Voityuk
Can Charge Transfer in DNA Significantly Be Modulated by Varying the π Stack Conformation?
J. Phys. Chem. B, 2009, 113, 14365-14368
DOI: 10.1021/jp908603w

LLUÍS AMAT, RAMON CARBÓ-DORCA, DAVIDL. COOPER, NEILL. ALLAN, ROBERT PONEC
Structure—property relationships and momentum space quantities: Hammett σ—constants
Molecular Physics, 2009, 101, 3159-3162
DOI: 10.1080/00268970310001632499
Keywords: Molecular similarity

Lídia Garcia, Anna Pla-Quintana, Anna Roglans
Synthesis of non-proteinogenic phenylalanine derivatives by rhodium-catalyzed [2+2+2] cycloaddition reactions
Org. Biomol. Chem., 2009, 7, 5020-5027
DOI: 10.1039/b910961g

Anna Dachs, Anna Torrent, Anna Pla-Quintana, Anna Roglans, Anny Jutand
Rates and Mechanism of Rhodium-Catalyzed [2+2+2] Cycloaddition of Bisalkynes and a Monoalkyne
Organometallics, 2009, 28, 6036-6043
DOI: 10.1021/om900544u

Alexander A. Voityuk
Stabilization of radical anion states of nucleobases in DNA
Phys. Chem. Chem. Phys., 2009, 11, 10608-10613
DOI: 10.1039/b910690a

Marc A. van Bochove, Marcel Swart, F. Matthias Bickelhaupt
Stepwise walden inversion in nucleophilic substitution at phosphorus
Phys. Chem. Chem. Phys., 2009, 11, 259-267
DOI: 10.1039/b813152j

Miquel Torrent-Sucarrat, J.M. Anglada, Josep M. Luis
Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes
Phys. Chem. Chem. Phys., 2009, 11, 6377-
DOI: 10.1039/b904736k
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Spectroscopy

Iván González, Anna Pla-Quintana, Anna Roglans
Rhodium N-Heterocyclic Carbene Complexes as Effective Catalysts for [2+2+2]-Cycloaddition Reactions
Synlett, 2009, 2009, 2844-2848
DOI: 10.1055/s-0029-1217982

Marc Escribà, Jordi Eras, Miquel Duran, Sílvia Simon, Cristina Butchosa, Gemma Villorbina, Mercè Balcells, Ramon Canela
From glycerol to chlorohydrin esters using a solvent-free system. Microwave irradiation versus conventional heating
Tetrahedron, 2009, 65, 10370-10376
DOI: 10.1016/j.tet.2009.10.048
Keywords: Ab initio theory, Computational chemistry

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