ListarProducción Científica por tema "Quantum chemistry"
Mostrando ítems 1-11 de 11
-
Article
A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12–20) clusters (2020)
(John Wiley and Sons Inc., 2017) -
Article
[Bi6Mo3(CO)9]4−: a multiple local σ-aromatic cluster containing a distorted Bi6triangular prism (2021)
(Royal Society of Chemistry, 2021-04-18)The first Zintl cluster containing a distorted Bi6triangular prism, [Bi6Mo3(CO)9]4−, has been synthesized and structurally characterized. Quantum chemical calculations indicated that the distorted cage cluster features ... -
Article
Boron-noble gas covalent bonds in borenium and boronium compounds (2021)
(Royal Society of Chemistry, 2021-03-21)The capability of the BH2+parent cation to bind noble gases (Ng) has been evaluated. The results show its potential to form borenium (BH2Ng+) and boronium (BH2Ng2+) cations. Conformational search using the recently developed ... -
Article
-
Article
Novel and Convenient Synthesis of 2,7-Dialkyl-1,8-dihydro- A s-indacenesÂ- (2020)
(Georg Thieme Verlag, 2019) -
Article
Possible use of group 4 metallocene methyl cations as potential neutralizers for FOX-7 (2020)
(Wiley-VCH Verlag, 2014) -
Article
Relaxation of ArH+ by collision with He: Isotopic effects (2020)
(EDP Sciences, 2019) -
Article
-
Article
Systematic cluster growth: a structure search method for transition metal clusters (2021)
(Royal Society of Chemistry, 2021-02-28)The systematic cluster growth (SCG) method is a biased structure search strategy based on a seeding process for investigating the structural evolution and growth pattern of transition metal clusters. In SCG, a set of initial ... -
Article
The possibility of :CNH2+ within Titan's atmosphere: Rovibrational analysis of :CNH2+ and :CCH2 (2020)
(Academic Press Inc., 2019) -
Article