Computational Organometallic Catalysis : Where We Are, Where We Are Going
Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química)

Fecha:	2021
Resumen:	This essay gives my personal perspective of the current stage of computational methods applied to modeling organometallic catalysis, as well as the new directions the field is taking. The first part of the essay deals with what I consider the state-of-the-art to build up energy profiles, regarding both chemical and computational models. With a proper choice of the chemical model and computational methods, quantum mechanical calculations are nowadays able to provide accurate energy profiles of organometallic reactions in solution involving closed-shell species. However, in most cases they are still used to "predict the past", providing after-the-fact explanations and missing out the full potential of contemporary simulation techniques. Simulations are mature enough to be incorporated at the design stage and to guide the experimental exploration. The new directions the field is taking, incorporating automated exploration methods and combined with extensive data analysis and machine learning algorithms, approach the holy grail of catalyst discovering.
Ayudas:	Ministerio de Ciencia e Innovación PID-2020-116861GB-I00
Nota:	Altres ajuts: acords transformatius de la UAB
Derechos:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Lengua:	Anglès
Documento:	Article ; recerca ; Versió publicada
Materia:	Catalyst discovery ; Chemical and computationalmodels ; Density functional calculations ; Energy profile ; Reaction mechanisms
Publicado en:	European journal of inorganic chemistry, Vol. 2021, Issue 26 (July 2021) , p. 2547-2555, ISSN 1099-0682

DOI: 10.1002/ejic.202100330

9 p, 844.2 KB

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