Your browser doesn't support javascript.
loading
Genetic Algorithms for the Discovery of Homogeneous Catalysts.
Gallarati, Simone; Van Gerwen, Puck; Schoepfer, Alexandre A; Laplaza, Ruben; Corminboeuf, Clemence.
Afiliación
  • Gallarati S; Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland;. simone.gallarati@epfl.ch.
  • Van Gerwen P; Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland. puck.vangerwen@epfl.ch.
  • Schoepfer AA; National Center for Competence in Research-Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
  • Laplaza R; Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland. alexandre.schoepfer@epfl.ch.
  • Corminboeuf C; National Center for Competence in Research-Catalysis (NCCR-Catalysis), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
Chimia (Aarau) ; 77(1-2): 39-47, 2023 Feb 22.
Article en En | MEDLINE | ID: mdl-38047852
In this account, we discuss the use of genetic algorithms in the inverse design process of homogeneous catalysts for chemical transformations. We describe the main components of evolutionary experiments, specifically the nature of the fitness function to optimize, the library of molecular fragments from which potential catalysts are assembled, and the settings of the genetic algorithm itself. While not exhaustive, this review summarizes the key challenges and characteristics of our own (i.e., NaviCatGA) and other GAs for the discovery of new catalysts.
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chimia (Aarau) Año: 2023 Tipo del documento: Article Pais de publicación: Suiza
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chimia (Aarau) Año: 2023 Tipo del documento: Article Pais de publicación: Suiza