Results: 1331
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
Majid El-Hamdi, Miquel Solà, Jordi Poater, Alexey Y. Timoshkin
Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting
J. Comput. Chem., 2016, 37, 1355-1362
DOI: 10.1002/jcc.24328
JuanPablo Martínez, Miquel Solà, Alexander A. Voityuk
Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine C60 donor-acceptor conjugate
J. Comput. Chem., 2016, 37, 1396-1405
DOI: 10.1002/jcc.24355
Ramon Carbó-Dorca
Aromaticity, quantum multimolecular polyhedra, and quantum QSPR fundamental equation
J. Comput. Chem., 2016, 37, 78-82
DOI: 10.1002/jcc.24021
Xing-Liang Peng, Sergi Ruiz-Barragan, Ze-Sheng Li, Quan-Song Li, Lluís Blancafort
Restricted access to a conical intersection to explain aggregation induced emission in dimethyl tetraphenylsilole
J. Mater. Chem. C, 2016, 4, 2802-2810
DOI: 10.1039/c5tc03322e