Results: 230
Mahtab Tabrizi, Samahe Sadjadi, Gerard Pareras, Mehdi Nekoomanesh-Haghighi, Naeimeh Bahri-Laleh, Albert Poater
Efficient hydro-finishing of polyalfaolefin based lubricants under mild reaction condition using Pd on ligands decorated halloysite
Journal of Colloid and Interface Science, 2021, 581, 939-953
DOI: 10.1016/j.jcis.2020.08.112OpenAccess: –Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry
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
Giovanni Ribaudo, Marco Bortoli, Erika Oselladore, Alberto Ongaro, Alessandra Gianoncelli, Giuseppe Zagotto, Laura Orian
Selenoxide Elimination Triggers Enamine Hydrolysis to Primary and Secondary Amines: A Combined Experimental and Theoretical Investigation
Molecules, 2021, 26, 2770-
DOI: 10.3390/molecules26092770OpenAccess: LinkKeywords: Computational chemistry
Giuseppe Zagotto, Marco Bortoli
Drug Design: Where We Are and Future Prospects
Molecules, 2021, 26, 7061-
DOI: 10.3390/molecules26227061OpenAccess: LinkKeywords: Computational chemistry, Predictive Chemistry
Zhen Liu, Carla Calvó-Tusell, AndrewZ. Zhou, Kai Chen, Marc Garcia-Borràs, Frances H. Arnold
Dual-function enzyme catalysis for enantioselective carbon–nitrogen bond formation
Nat. Chem., 2021, 13, 1166-1172
DOI: 10.1038/s41557-021-00794-zOpenAccess: –Keywords: Catalysis, Computational chemistry, Enzyme design, Metalloproteins
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
NguyenThuan Dao, Reinhard Haselsberger, MaiThu Khuc, AnhTuân Phan, AlexanderA. Voityuk, Maria-Elisabeth Michel-Beyerle
Photophysics of DFHBI bound to RNA aptamer Baby Spinach
Sci Rep, 2021, 11, 7356
DOI: 10.1038/s41598-021-85091-yOpenAccess: LinkKeywords: Computational chemistry
Kallol Ray, Katrin Warm, Inés Monte Pérez, Uwe Kuhlmann, Peter Hildebrandt, Erik Farquhar, Marcel Swart
Stable, but still reactive – investigations on the effects of Lewis acid binding on copper nitrene intermediates
Z. Anorg. Allg. Chem., 2021, 647, 1495-1502
DOI: 10.1002/zaac.202100092OpenAccess: LinkKeywords: Catalysis, Computational chemistry, High-valent metal complexes, Spectroscopy
Sébastien Coufourier, Quentin Gaignard Gaillard, Jean-François Lohier, Albert Poater, Sylvain Gaillard, Jean-Luc Renaud
Hydrogenation of CO2 , Hydrogenocarbonate, and Carbonate to Formate in Water using Phosphine Free Bifunctional Iron Complexes
ACS Catal., 2020, 10, 2108-2116
DOI: 10.1021/acscatal.9b04340OpenAccess: –Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis