Results: 178
Jun Wang, Baswanth Oruganti, Bo Durbeej
Computational Comparison of Chemical and Isotopic Approaches to Control the Photoisomerization Dynamics of Light-Driven Molecular Motors
J. Org. Chem., 2021, 86, 5552-5559
DOI: 10.1021/acs.joc.1c00063OpenAccess: LinkKeywords: Ab initio theory, Computational chemistry, Excited states, Photochemistry, Reaction mechanisms
Nicolas Joly, Léo Bettoni, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud
Phosphine-Free Ruthenium Complex-Catalyzed Synthesis of Mono- or Dialkylated Acyl Hydrazides via the Borrowing Hydrogen Strategy
J. Org. Chem., 2021, 86, 6813-6825
DOI: 10.1021/acs.joc.1c00654OpenAccess: –Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis
Korinne Liosi, Anton J. Stasyuk, Fabio Masero, Alexander A. Voityuk, Thomas Nauser, Victor Mougel, Miquel Solà, Yoko Yamakoshi
Unexpected Disparity in Photoinduced Reactions of C60 and C70 in Water with the Generation of O2 •– or1 O2
JACS Au, 2021, 10, 1601-1611
DOI: 10.1021/jacsau.1c00239OpenAccess: LinkKeywords: Electron and energy transfer, Excited states, Fullerenes, Photochemistry, Reaction mechanisms
Sahar Karimi, Naeimeh Bahri-Laleh, Gerard Pareras, Samahe Sadjadi, Mehdi Nekoomanesh-Haghighi, Albert Poater
Pd on nitrogen rich polymer–halloysite nanocomposite as an environmentally benign and sustainable catalyst for hydrogenation of polyalfaolefin based lubricants
Journal of Industrial and Engineering Chemistry, 2021, 97, 441-451
DOI: 10.1016/j.jiec.2021.02.031OpenAccess: –Keywords: Catalysis, Chemical bonding, Organometallics, Reaction mechanisms, Sustainable Catalysis
Sajjad Gharajedaghi, Zahra Mohamadnia, Ebrahim Ahmadi, Mohamadreza Marefat, Gerard Pareras, Sílvia Simon, Albert Poater, Naeimeh Bahri-Laleh
Experimental and DFT study on titanium-based half-sandwich metallocene catalysts and their application for production of 1-hexene from ethylene
Mol. Catal., 2021, 509, 111636
DOI: 10.1016/j.mcat.2021.111636OpenAccess: LinkKeywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Reaction mechanisms
Michele Tomasini, Josep Duran, Sílvia Simon, LuisMiguel Azofra, Albert Poater
Towards mild conditions by predictive catalysis via sterics in the Ru-catalyzed hydrogenation of thioesters
Mol. Catal., 2021, 510, 111692
DOI: 10.1016/j.mcat.2021.111692OpenAccess: LinkKeywords: Catalysis, Chemical bonding, Computational chemistry, Reaction mechanisms, Sustainable Catalysis
Carla Magallón, Oriol Planas, Steven Roldán-Gómez, Josep M. Luis, Anna Company, Xavi Ribas
Well-Defined Aryl-FeII Complexes in Cross-Coupling and C-H Activation Processes
Organometallics, 2021, 40, 1195-1200
DOI: 10.1021/acs.organomet.1c00100OpenAccess: –Keywords: Organometallics, Reaction mechanisms, Sustainable Catalysis
Croix J. Laconsay, Anna Pla-Quintana, Dean J. Tantillo
Effects of Axial Solvent Coordination to Dirhodium Complexes on the Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study
Organometallics, 2021, 40, 4120-4132
DOI: 10.1021/acs.organomet.1c00574OpenAccess: –Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms
Elesha R. Hoffarth, Kersti Caddell Haatveit, Eugene Kuatsjah, Gregory A. MacNeil, Simran Saroya, Charles J. Walsby, Lindsay D. Eltis, K.N. Houk, Marc Garcia-Borràs, Katherine S. Ryan
A shared mechanistic pathway for pyridoxal phosphate–dependent arginine oxidases
Proc Natl Acad Sci USA, 2021, 118, e2012591118
DOI: 10.1073/pnas.2012591118
OpenAccess: –Keywords: Catalysis, Computational chemistry, Enzyme design, Reaction mechanisms
Sébastien Coufourier, Daouda Ndiaye, QuentinGaignard Gaillard, Léo Bettoni, Nicolas Joly, MbayeDiagne Mbaye, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud
Iron-catalyzed chemoselective hydride transfer reactions
Tetrahedron, 2021, 90, 132187
DOI: 10.1016/j.tet.2021.132187OpenAccess: –Keywords: Catalysis, Organometallics, Reaction mechanisms, Sustainable Catalysis