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Results: 1856

Emili Besalú
Fast Modeling of Binding Affinities by Means of Superposing Significant Interaction Rules (SSIR) Method
Int. J. Mol. Sci., 2016, 17, 827
DOI: 10.3390/ijms17060827

Ramon Carbó-Dorca, Silvia González
Molecular Spaces Quantum Quantitative Structure-Properties Relations (QQSPR):
Int. J. Quant. Struct. Prop. Rel., 2016, 1, 1-22
DOI: 10.4018/IJQSPR.2016070101

Teresa Corona, Apparao Draksharapu, Sandeep K. Padamati, Ilaria Gamba, Vlad Martin-Diaconescu, Ferran Acuña-Parés, Wesley R. Browne, Anna Company
Rapid hydrogen and oxygen atom transfer by a high-valent nickel-oxygen species
J. Am. Chem. Soc., 2016, 138, 12987–12996
DOI: 10.1021/jacs.6b07544

Ethan A. Hill, Andrew C. Weitz, Elizabeth Onderko, Adrian Romero-Rivera, Yisong Guo, Marcel Swart, Emile L. Bominaar, Michael T. Green, Michael P. Hendrich, David C. Lacy, Andrew Scott Borovik
Reactivity of an Fe^IV –Oxo Complex with Protons and Oxidants
J. Am. Chem. Soc., 2016, 40, 13143–13146
DOI: 10.1021/jacs.6b07633
OpenAccess: –
Keywords: Homogeneous catalysis

Paolo Pirovano, Erik R. Farquhar, Marcel Swart, Aidan R. McDonald
Tuning the Reactivity of Terminal Nickel(III)–Oxygen Adducts for C–H Bond Activation
J. Am. Chem. Soc., 2016, 138, 14362-14370
DOI: 10.1021/jacs.6b08406
OpenAccess: –
Keywords: Homogeneous catalysis

Oriol Planas, Christopher J. Whiteoak, Vlad Martin-Diaconescu, Ilaria Gamba, Josep M. Luis, Teodor Parella, Anna Company, Xavi Ribas
Isolation of Key Organometallic Aryl-Co(III) Intermediates in Co-Catalyzed C(sp2)-H Functionalizations and New Insights into Alkyne Annulation Reaction Mechanisms
J. Am. Chem. Soc., 2016, 138, 14388–14397
DOI: 10.1021/jacs.6b08593

Annapaola Migani, Lluís Blancafort
Excitonic Interfacial Proton-Coupled Electron Transfer Mechanism in the Photocatalytic Oxidation of Methanol to Formaldehyde on TiO₂ (110)
J. Am. Chem. Soc., 2016, 138, 16165-16173
DOI: 10.1021/jacs.6b11067

Olaf Cussó, Marco Cianfanelli, Xavi Ribas, Robertus J. M. Klein Gebbink, Miquel Costas
Iron Catalyzed Highly Enantioselective Epoxidation of Cyclic Aliphatic Enones with Aqueous H₂ O₂
J. Am. Chem. Soc., 2016, 138, 2732-2738
DOI: 10.1021/jacs.5b12681

David Lauvergnat, Josep M. Luis, Bernard Kirtman, Heribert Reis, André Nauts
Numerical and exact kinetic energy operator using Eckart conditions with one or several reference geometries: Application to HONO
J. Chem. Phys., 2016, 144, 084116
DOI: 10.1063/1.4942172

Maria A. Trachsel, Timo Wiedmer, Susan Blaser, Hans-Martin Frey, Quansong Li, Sergi Ruiz-Barragan, Lluís Blancafort, Samuel Leutwyler
The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine
J. Chem. Phys., 2016, 145, 134307
DOI: 10.1063/1.4964091