Results: 1751
M. Rodríguez-Mayorga, Eloy Ramos-Cordoba, M. Via-Nadal, Mario Piris, Eduard Matito
Comprehensive benchmarking of density matrix functional approximations
Phys. Chem. Chem. Phys., 2017, 19, 24029
DOI: 10.1039/C7CP03349DKeywords: Ab initio theory, Computational chemistry, Confined space, Electron delocalization, Method development
Robert Zaleśny, Marta Chołuj, Justyna Kozłowska, Wojciech Bartkowiak, Josep M. Luis
Vibrational nonlinear optical properties of spatially confined weakly bound complexes
Phys. Chem. Chem. Phys., 2017, 19, 24276-24283
DOI: 10.1039/C7CP04259KKeywords: Computational chemistry, Confined space, Method development, Nonlinear optical properties
Dariusz W. Szczepanik, Marcin Andrzejak, Justyna Dominikowska, Barbara Pawełek, Tadeusz M. Krygowski, Halina Szatyłowicz, Miquel Solà
The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity
Phys. Chem. Chem. Phys., 2017, 19, 28970-28981
DOI: 10.1039/C7CP06114EKeywords: Ab initio theory, Aromaticity, Chemical bonding, Computational chemistry, Electron delocalization
Lluís Blancafort, Alexander A. Voityuk
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
Phys. Chem. Chem. Phys., 2017, 19, 31007-31010
DOI: 10.1039/C7CP06152HKeywords: Computational chemistry, Electron and energy transfer, Excited states, Method development
M. Rodríguez-Mayorga, Eloy Ramos-Cordoba, Ferran Feixas, Eduard Matito
Electron correlation effects in third-order densities
Phys. Chem. Chem. Phys., 2017, 19, 4522-4529
DOI: 10.1039/C6CP07616EKeywords: Ab initio theory, Confined space, Method development, Real-space analysis
M. Via-Nadal, M. Rodríguez-Mayorga, Eduard Matito
Salient Signature of van der Waals interactions
Phys. Rev. A, 2017, 96, 050501(R)
DOI: 10.1103/PhysRevA.96.050501Keywords: Ab initio theory, Computational chemistry, Method development
Marcel Swart, Maja Gruden
Spinning around in Transition-Metal Chemistry
Acc. Chem. Res., 2016, 49, 2690–2697
DOI: 10.1021/acs.accounts.6b00271Keywords: Spin states
Alberto Bucci, Gabriel Menendez Rodriguez, Gianfranco Bellachioma, Cristiano Zuccaccia, Albert Poater, Luigi Cavallo, Alceo Macchioni
An Alternative Reaction Pathway for Iridium-Catalyzed Water Oxidation Driven by Cerium Ammonium Nitrate (CAN)
ACS Catal., 2016, 6, 4559-4563
DOI: 10.1021/acscatal.6b01325
Mathieu Rouen, Pierre Queval, Etienne Borré, Laura Falivene, Albert Poater, Mikaël Berthod, François Hugues, Luigi Cavallo, Olivier Baslé, Hélène Olivier-Bourbigou, Marc Mauduit
Selective Metathesis of α-Olefins from Bio-Sourced Fischer–Tropsch Feeds
ACS Catal., 2016, 6, 7970-7976
DOI: 10.1021/acscatal.6b01428
Christopher J. Whiteoak, Oriol Planas, Anna Company, Xavi Ribas
A First Example of Cobalt-Catalyzed Remote C–H Functionalization of 8-Aminoquinolines Operating through a Single Electron Transfer Mechanism
Adv. Synth. Catal., 2016, 358, 1679–1688
DOI: 10.1002/adsc.201600161