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Results: 100

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 FeIV –Oxo Complex with Protons and Oxidants
J. Am. Chem. Soc., 2016, 40, 13143–13146
DOI: 10.1021/jacs.6b07633

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

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

Sergei F. Vyboishchikov
Correlation energy, correlated electron density, and exchange-correlation potential in some spherically confined atoms
J. Comp. Chem., 2016, 37, 2677-2686
DOI: 10.1002/jcc.24493


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