Publications

More filters

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.2020.08.112
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.2021.111636
Keywords: 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.2021.111692
Keywords: 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/molecules26092770
Keywords: Computational chemistry

Giuseppe Zagotto, Marco Bortoli
Drug Design: Where We Are and Future Prospects
Molecules, 2021, 26, 7061-
DOI: 10.3390/molecules26227061
Keywords: 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-z
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

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-y
Keywords: 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.202100092
Keywords: 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.9b04340
Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis