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Results: 1856

Joan Serrano-Plana, Williamson N. Oloo, Laura Acosta-Rueda, Katlyn K. Meier, Begoña Verdejo, Enrique García-España, Manuel G. Basallote, Eckard Münck, Lawrence Que, Anna Company, Miquel Costas
Trapping a Highly Reactive Nonheme Iron Intermediate That Oxygenates Strong C—H Bonds with Stereoretention
J. Am. Chem. Soc., 2015, 137, 15833-15842
DOI: 10.1021/jacs.5b09904

Cristina García-Simón, Rafael Gramage-Doria, Saeed Raoufmoghaddam, Teodor Parella, Miquel Costas, Xavi Ribas, Joost N. H. Reek
Enantioselective Hydroformylation by a Rh-Catalyst Entrapped in a Supramolecular Metallocage
J. Am. Chem. Soc., 2015, 137, 2680-2687
DOI: 10.1021/ja512637k

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

Safwan Aroua, Marc Garcia-Borràs, Marc Florian Bölter, Sílvia Osuna, Yoko Yamakoshi
Endohedral Metal-Induced Regioselective Formation of Bis-Prato Adduct of Y₃ N@I -C₈₀ and Gd₃ N@I -C₈₀
J. Am. Chem. Soc., 2015, 137, 58-61
DOI: 10.1021/ja511008z

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

Eloy Ramos-Cordoba, Verònica Postils, Pedro Salvador
Oxidation States from Wave Function Analysis
J. Chem. Theory Comput., 2015, 11, 1501-1508
DOI: 10.1021/ct501088v

Sergi Ruiz-Barragan, Keiji Morokuma, Lluís Blancafort
Conical Intersection Optimization Using Composed Steps Inside the ONIOM(QM:MM) Scheme: CASSCF:UFF Implementation with Microiterations
J. Chem. Theory Comput., 2015, 11, 1585-1594
DOI: 10.1021/acs.jctc.5b00004

Quansong Li, Benedetta Mennucci, Michael A. Robb, Lluís Blancafort, Carles Curutchet
Polarizable QM/MM Multiconfiguration Self-Consistent Field Approach with State-Specific Corrections: Environment Effects on Cytosine Absorption Spectrum
J. Chem. Theory Comput., 2015, 11, 1674-1682
DOI: 10.1021/ct5010388

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