Yañez, OsvaldoBáez-Grez, RodrigoInostroza, DiegoPino-Rios, RicardoRabanal-León, Walter A.Contreras-García, JuliaCardenas, CarlosTiznado, William2025-06-062025-06-062021-08-23Journal of Chemical Information and Modeling, Volume 61, Issue 8, Pages 3955 - 3963, 23 August 20211549-9596https://repositorio.unab.cl/handle/ria/65136Indexación: Scopus.Here, we introduce a hybrid method, named Kick-Fukui, to explore the potential energy surface (PES) of clusters and molecules using the Coulombic integral between the Fukui functions in the first screening of the best individuals. In the process, small stable molecules or clusters whose combination has the stoichiometry of the explored species are used as assembly units. First, a small set of candidates has been selected from a large and stochastically generated (Kick) population according to the maximum value of the Coulombic integral between the Fukui functions of both fragments. Subsequently, these few candidates are optimized using a gradient method and density functional theory (DFT) calculations. The performance of the program has been evaluated to explore the PES of various systems, including atomic and molecular clusters. In most cases studied, the global minimum (GM) has been identified with a low computational cost. The strategy does not allow to identify the GM of some silicon clusters; however, it predicts local minima very close in energy to the GM that could be used as the initial population of evolutionary algorithms. ©enComputation theoryDensity functional theoryEvolutionary algorithmsGlobal optimizationGradient methodsMoleculesPotential energyQuantum chemistryArtículoAtribución/Reconocimiento 4.0 Internacional CC BY 4.0 Deed10.1021/acs.jcim.1c00605National Agency for Research and Development (ANID) through ECOS170045FONDECYT projects 1211128 (W.T.)FONDECYT 1181121 (C.C.)FONDECYT 11190561 (W. R.-L.)FONDECYT Postdoctorado 3210037 (R.B.-G.)FONDECYT Postdoctorado 3180119 (R.P.-R.)ANID/PIA ACT192144 (O.Y.)Scholarship Program/BECAS DOCTORADO NACIONAL/2019-21190427 (D.I.)NLHPC (ECM-02) of the Universidad de ChileCenter for the Development of Nanoscience and Nanotechnology CEDENNA AFB180001.H