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Results: 541

Sai Vikrama Chaitanya Vummaleti, Giovanni Talarico, Steven P. Nolan, Luigi Cavallo, Albert Poater
Mechanism of CO2 Fixation by IrI -X Bonds (X = OH, OR, N, C)
Eur. J. Inorg. Chem., 2015, 2015, 4653-4657
DOI: 10.1002/ejic.201500905

Joan Aguiló, Laia Francàs, Roger Bofill, Marcos Gil-Sepulcre, Jordi García-Antón, Albert Poater, Antoni Llobet, Lluís Escriche, Franc Meyer, Xavier Sala
Powerful Bis-facially Pyrazolate-Bridged Dinuclear Ruthenium Epoxidation Catalyst
Inorg. Chem., 2015, 54, 6782-6791
DOI: 10.1021/acs.inorgchem.5b00641

Verònica Postils, Anna Company, Miquel Solà, Miquel Costas, Josep M. Luis
Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent
Inorg. Chem., 2015, 54, 8223-8236
DOI: 10.1021/acs.inorgchem.5b00583

Jordi Serra, Christopher J. Whiteoak, Ferran Acuña-Parés, Marc Font, Josep M. Luis, Julio Lloret-Fillol, Xavi Ribas
Oxidant-Free Au(I)-Catalyzed Halide Exchange and Csp2 –O Bond Forming Reactions
J. Am. Chem. Soc., 2015, 137, 13389-13397
DOI: 10.1021/jacs.5b08756

Mohit Chawla, Raffaele Credendino, Albert Poater, Romina Oliva, Luigi Cavallo
Structural Stability, Acidity, and Halide Selectivity of the Fluoride Riboswitch Recognition Site
J. Am. Chem. Soc., 2015, 137, 299-306
DOI: 10.1021/ja510549b

Valerio D’Elia, Hailin Dong, Aaron J. Rossini, Cory M. Widdifield, Sai V. C. Vummaleti, Yury Minenkov, Albert Poater, Edy Abou-Hamad, Jérémie D. A. Pelletier, Luigi Cavallo, Lyndon Emsley, Jean-Marie Basset
Cooperative Effect of Monopodal Silica-Supported Niobium Complex Pairs Enhancing Catalytic Cyclic Carbonate Production
J. Am. Chem. Soc., 2015, 137, 7728-7739
DOI: 10.1021/jacs.5b02872

Anton J. Stasyuk, Michał K. Cyrański, Daniel T. Gryko, Miquel Solà
Acidic C–H Bond as a Proton Donor in Excited State Intramolecular Proton Transfer Reactions
J. Chem. Theory Comput., 2015, 11, 1046-1054
DOI: 10.1021/ct501100t

Robert Zaleśny, Angelika Baranowska-Łączkowska, Miroslav Medveď, Josep M. Luis
Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities
J. Chem. Theory Comput., 2015, 11, 4119-4128
DOI: 10.1021/acs.jctc.5b00434

Sergei F. Vyboishchikov
Modeling exact exchange potential in spherically confined atoms
J. Comput. Chem., 2015, 36, 2037-2043
DOI: 10.1002/jcc.24040

ChristopherJ. Lech, AnhTuân Phan, Maria-Elisabeth Michel-Beyerle, Alexander A. Voityuk
Influence of Base Stacking Geometry on the Nature of Excited States in G-Quadruplexes: A Time-Dependent DFT Study
J. Phys. Chem. B, 2015, 119, 3697-3705
DOI: 10.1021/jp512767j


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