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Results: 1158

Pierrick Nun, Sylvain Gaillard, Albert Poater, Luigi Cavallo, Steven P. Nolan
A combined mechanistic and computational study of the gold(I)-catalyzed formation of substituted indenes
Org. Biomol. Chem., 2011, 9, 101-104
DOI: 10.1039/c0ob00758g

Anna Dachs, Anna Roglans, Miquel Solà
RhCl(PPh3)3-catalyzed intramolecular cycloaddition of enediynes: the nature of the tether and substituents controls the reaction mechanism
Organometallics, 2011, 30, 3151-3159
DOI: 10.1021/om200227e

Diego M. Andrada, Alejandro M. Granados, Miquel Solà, Israel Fernández
DFT Study of Thermal 1,3-Dipolar Cycloaddition Reactions between Alkynyl Metal(0) Fischer Carbene Complexes and 3
Organometallics, 2011, 30, 466-476
DOI: 10.1021/om1007105

A. Stephen K. Hashmi, Andreas M. Schuster, Sylvain Gaillard, Luigi Cavallo, Albert Poater, Steven P. Nolan
Selectivity Switch in the Synthesis of Vinylgold(I) Intermediates
Organometallics, 2011, 30, 6328-6337
DOI: 10.1021/om2009556

Stefano Caprasecca, Carles Curutchet, Benedetta Mennucci
Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad
Photochem. Photobiol. Sci., 2011, 10, 1602-1609
DOI: 10.1039/c1pp05141e

Marcel Swart, Mireia Güell, Miquel Solà
A multi-scale approach to spin crossover in Fe(ii) compounds
Phys. Chem. Chem. Phys., 2011, 13, 10449-10456
DOI: 10.1039/c1cp20646j

Benedetta Mennucci, Carles Curutchet
The role of the environment in electronic energy transfer: a molecular modeling perspective
Phys. Chem. Chem. Phys., 2011, 13, 11538-11550
DOI: 10.1039/c1cp20601j

Verónica Leyva, Inés Corral, Ferran Feixas, Annapaola Migani, Lluís Blancafort, Jesús González-Vázquez, Leticia González
A non-adiabatic quantum-classical dynamics study of the intramolecular excited state hydrogen transfer in ortho-nitrobenzaldehyde
Phys. Chem. Chem. Phys., 2011, 13, 14685-14693
DOI: 10.1039/c1cp20620f

Alexander A. Voityuk, Khatcharin Siriwong, YuriA. Berlin
Effects of various halogen anions and cations of alkali metals on energetics of excess charge recombination in stilbene donor–acceptor capped DNA hairpins
Phys. Chem. Chem. Phys., 2011, 13, 16028-16032
DOI: 10.1039/c1cp21056d

Pedro Salvador, I-Hsien (Midas) Tsai, J. J. Dannenberg
J-coupling constants for a trialanine peptide as a function of dihedral angles calculated by density functional theory over the full Ramachandran space
Phys. Chem. Chem. Phys., 2011, 13, 17484-17493
DOI: 10.1039/c1cp20520j

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