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Publications
Results: 230
Miguel Ramos, Jordi Poater, Nery Villegas-Escobar, Martí Gimferrer, Alejandro Toro-Labbé, Luigi Cavallo, Albert Poater
Phenoxylation of Alkynes Through Mono- and Dual-Activation using Group 11 (Cu, Ag, Au) Catalysts
Eur. J. Inorg. Chem., 2020, 2020 11-12, 1123-1134
DOI: 10.1002/ejic.201901220Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms
Albert Poater, Massimo Christian D’Alterio, Giovanni Talarico, Remi Chauvin
Arene vs. Alkene Substrates in Ru-Catalyzed Olefin Metathesis: a DFT Investigation
Eur. J. Org. Chem., 2020, 2020, 4743-4749
DOI: 10.1002/ejoc.202000725Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
Ahad Hanifpour, Naeimeh Bahri-Laleh, Mehdi Nekoomanesh-Haghighi, Albert Poater
Coordinative chain transfer polymerization of 1-decene in the presence of a Ti-based diamine bis(phenolate) catalyst: a sustainable approach to produce low viscosity PAOs
Green Chem., 2020, 22, 4617-4626
DOI: 10.1039/D0GC00439AKeywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms
Martí Gimferrer, Jeroen Van der Mynsbrugge, AlexisT. Bell, Pedro Salvador, Martin Head-Gordon
Facing the Challenges of Borderline Oxidation State Assignments Using State-of-the-Art Computational Methods
Inorg. Chem., 2020, 59, 15410-15420
DOI: 10.1021/acs.inorgchem.0c02405Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Oxidation, Real-space analysis
Jun Wang, Bo Durbeej
How accurate are TD-DFT excited-state geometries compared to DFT ground-state geometries?
J Comput Chem, 2020, 41, 1718-1729
DOI: 10.1002/jcc.26213Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Excited state, Photochemistry
Sergio Fernández, Federico Franco, Carla Casadevall, Vlad Martin-Diaconescu, Josep M. Luis, Julio Lloret-Fillol
A Unified Electro- and Photocatalytic CO2 to CO Reduction Mechanism with Aminopyridine Cobalt Complexes
J. Am. Chem. Soc., 2020, 142, 120-133
DOI: 10.1021/jacs.9b06633Keywords: Catalysis, Computational chemistry, Organometallics, Photocatalysis, Reaction mechanisms
Olesya Semivrazhskaya, Safwan Aroua, Maxim Yulikov, Adrian Romero-Rivera, Steven Stevenson, Marc Garcia-Borràs, Sílvia Osuna, Yoko Yamakoshi
Regioselective Synthesis and Characterization of Tris- and Tetra-Prato Adducts of M3 N@C80 (M = Y, Gd)
J. Am. Chem. Soc., 2020, 142, 12954-12965
DOI: 10.1021/jacs.9b13768Keywords: Computational chemistry, Density Functional Theory, Endohedral fullerenes
Cristina García-Simón, Cédric Colomban, Yarkin Aybars Çetin, Ana Gimeno, Míriam Pujals, Ernest Ubasart, Carles Fuertes-Espinosa, Karam Asad, Nikos Chronakis, Miquel Costas, Jesús Jiménez-Barbero, Ferran Feixas, and Xavi Ribas
Complete dynamic reconstruction of C60, C70 and (C59N)2 encapsulation into an adaptable supramolecular nanocapsule
J. Am. Chem. Soc., 2020, 142, 16051-16063
DOI: 10.1021/jacs.0c07591Keywords: Computational chemistry, Fullerenes, Method development, Nanocages, Supramolecular chemistry
Dustin Kass, Teresa Corona, Katrin Warm, Beatrice Braun-Cula, Uwe Kuhlmann, Eckhard Bill, Stefan Mebs, Marcel Swart, Holger Dau, Michael Haumann, Peter Hildebrandt, Kallol Ray
Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center
J. Am. Chem. Soc., 2020, 142, 5924-5928
DOI: 10.1021/jacs.9b13756Keywords: Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy, Homogeneous catalysis
E. Apra, E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, M. Valiev, H.J.J. van Dam, Y. Alexeev, J.L. Anchell, V. Anisimov, F. Aquino, R. Atta-Fynn, J. Autschbach, N.P. Bauman, J.C. Becca, D.E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G.N. Chuev, C. Cramer, …, M. Swart, H.L. Taylor, G. Thomas, V. Tipparaju, D.G. Truhlar, K. Tsemekman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. Vogiatzis, D. Wang, J. Weare, M.J. Williamson, T. Windus, K. Wolinski, A.T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, R. Harrison
NWChem: Past, present, and future
J. Chem. Phys., 2020, 152, 184102-
DOI: 10.1063/5.0004997Keywords: Computational chemistry, Density Functional Theory, Method development