To be able to enter one's own inner world was considered crucial for labour, and the trusting relationship they had with their midwife made this possible. KEY CONCLUSIONS AND IMPLICATIONS FOR PRACTICE Planned home birth may be experienced as a very positive occurrence for nulliparous women, and the care those women in this study received contained several elements that can help to promote normal labour and birth at a time in which reducing interventions in maternity care is of importance. Their positive birth experiences gave the women confidence both in their transition to motherhood as well as in other aspects of life. A DFT study was conducted to elucidate the mechanism of hexene hydrogenation catalysed by a series of ruthenium (II) monohydride catalysts RuH(CO)(Cl)(LL') where L and L' represent C(cyclohexyl), Me (methyl) and IMe (N, N '-bis (mesityl) imidazole-2-ylidene). This investigation explores the feasibility of two different proposed mechanisms the first describes the dissociated pathway and exploits a single phosphine complex. The second is the associative one and uses a two phosphines complex. The detailed pathways have been explored for the catalyst model with L = L' = Me. Three possibilities have been supported for the dissociative route. Pathway (A) begins with a phosphine release. The initial addition of hexane or a dihydrogen molecule on the ruthenium catalyst generates the pathways (B) and (C), respectively. Pathways (B) and (C) merge with the pathway (A) before and after the first proton transfer, respectively. Activation energies in the first hydrogen migration (the key-step of the mechanism) are close. Therefore, both mechanisms (A) and (B) are possible but the former is more probable. The substitution of the catalyst model RuHCl(CO)(PMe3)2 by the real catalysts RuHCl(CO)(PCy3)2 or RuHCl(CO)(IMes)(PMe3) shows no significant influence on the energetic barriers of hexene hydrogenation mechanism. The energy profile of the first hydrogen migration for the catalyst RuHCl(CO)(PCy3)2 is characteristic of a concerted asynchronous mechanism while our calculation led to two separated synchronous steps when the model catalyst is used. The associative pathway (D) integrates the two experimentally detected intermediates and generates activation energies close to those of dissociative pathways (A) and (B). The rationale to explain the experimentally detected species is achieved by considering the four proposed mechanisms where they occur simultaneously and with different rates (ie. The dissociative mechanism has the highest rate). The nicotinic acetylcholine receptor (nAChR), as an attractive target acted by neonicotinoid insecticides, was paid more and more attention in recent years. The mode of action study on neonicotinoids toward nAChR would present significant guidance on rational molecular design to further discover new insecticides. Four neonicotinoids including commercial agents imidacloprid and flupyradifurone, two previously synthesized compounds guadipyr and ethoxythiagua in our lab were docked into a putative model of aphid and honeybee nAChR, respectively, to explore the binding and selective mechanism of neonicotinoids in this study. The obtained results showed that a traditional H-bond interaction, as a dominating electrostatic driving force, always conferred the binding of four neonicotinoids not only to target aphid receptor but also to non-target honeybee one. Four neonicotinoids almost showed uniformly binding conformation into aphid receptor, namely, a vital electronegative nitro or butenolide group to be conserved gs on the diverse mode of action for neonicotinoids to target and non-target receptor would be helpful for on novel insecticides design with high bioactivity as well as good selectivity based on the structure of different insect nAChR. Tuberculosis (TB) is a deadly disease which causes millions of death annually worldwide. Although TB is treatable but the rise of cases of multidrug-resistant and totally drug-resistant strains of Mycobacterium tuberculosis (Mtb) poses a great challenge to cure TB completely and this situation demands an urgent need for development of potential anti-tubercular drugs. In this regard, the antigen 85C (Ag85C) has emerged as an essential mycobacterial drug target as it plays a central role in synthesizing major components of the inner and outer layers of outer membrane of Mtb. In this research, we have identified four novel potential inhibitors as a potent inhibitor of the Mtb Ag85C from CHEMBL24, MolPort, Zinc and PubChem library by High Throughput Virtual Screening. The results of molecular dynamics show that these compounds bind to Ag85C protein with high stability. The ADMET profiling and pharmacophore analysis indicate that these compounds may act as potential anti-mycobacterial candidates. On the basis of findings our work, we propose that these compounds are novel potential inhibitors of Mtb Ag85C with similar or better properties than the classic inhibitor and they can potentially shorten the treatment duration and may have anti-mycobacterial activity against drug-resistant Mtb strains. In this work, molecular modeling simulations are used to study the flotation process of copper, cadmium and zinc ions present in wastewater, acid mine drainage and others, with xanthate collector. Simulations were conducted by DFT technique, with M06 functional at 6-31G(d,p)/LanL2DZ level. Characterizations of the molecular and electronic structures of the complexes formed applying NPA, AIM and CLPO analysis of the coordination bonds show the kind of main interactions between metals and the ligand. Results confirm the experimental evidence and show the ability of this technique to study this process. The interaction energy of the studied complexes is -56,39 kcal/mol for Cu, -25,86 kcal/mol for Cd and -7,29 kcal/mol for Zn complex. It was found that xanthate binds to copper over zinc and cadmium elements. Experimental results show that for copper, cadmium and zinc, the flotation effectiveness are 94,68%; 67,18% and 36,92% respectively. Structural study and relative stabilities of Li+-doped helium clusters Li+Hen (n = 1-18) has been reported in this work using two theoretical protocols. The first one is based on the basin-hopping optimization technique, where the total energy of each cluster is described by an additive model describing Li+-He and He-He interactions. The second one is the DFT calculations, in which the initial structures are generated by ABCluster algorithm and CALYPSO software. Selleck 3PO The CSA shape was found where the first solvation shell is completed at n = 10. The relative stabilities of Li+Hen (n = 1-18) clusters have been discussed based on the variation of the binding energy, second-order difference in energy, fragmentation energy and HOMO-LUMO energy gap as a function of the cluster size. The results showed that Li+He10 is the most stable cluster. The dipole moment is calculated and showed the polar character of the Li+Hen clusters. Finally, the interatomic interactions have been examined topologically by the means of AIM and non-covalent reduced density gradient (NC-RDG) analyses.