We investigated the reaction between a sodium atom and water molecules in both small and medium-size vibrationally excited water clusters using ab initio molecular dynamics simulations. Formation of NaOH was observed in small (n = 4, 5) clusters, while water dissociation and subsequent geminate recombination accompanied by a transient formation of a Na+–OH− pair occurred in a 34 water cluster. ...

We have studied the atomic structure and the electronic properties of Ban clusters by the ab initio molecular dynamics method. We find that a structural transition to the bulk-like structure begins at Ba9 cluster, and the structures of the clusters are transferred to be icosahedral-like around n = 13. The relatively high stability for Ba4, Ba10 and Ba13 clusters are observed.

The existence of like-charge guanidinium-guanidinium contact ion pairs in water is established by ab initio molecular dynamics simulations. Despite direct electrostatic repulsion a contact ion pair is observed between two guanidinium cations, stabilized primarily by their amphiphilic behavior and van der Waals interactions. In a control simulation performed for two aqueous ammonium cations no s...

Little seed canary grass (Phalaris minor L.) is a major weed in wheat fields in some parts of Iran. To evaluate the efficacy of molecular and greenhouse methods in detecting the resistance of 49 biotypes of canary grass(Phalaris. Spp) to acetyl-CoA carboxylase-inhibiting herbicides, two methods including whole plant screening and PCR-based molecular methods were applied. Results showed that the...

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The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM(QM:MM) scheme. In its original formulation, the electrostatic interaction between the regions is included at the classical level. Here we present the extension to electronic embedding. We show how the behavior of ONIOM with electronic embedding can be more stable than QM/MM with electronic embedding. We also ...