L12 fazda Rh3La bileşiğinin ab inito çalışması

SIMPLE: software for ab inito reconstruction of flexible single-particles

We have developed an ab initio single-particle 3D reconstruction algorithm for cryo-EM that does not rely on contrast enhancement by negative staining, assumptions about particle symmetry, or knowledge about the character of the heterogeneity [1-3]. Here we announce the release of the methods as an open source program package SIMPLE (Single-particle IMage Processing Linux Engine). SIMPLE enable...

High level Ab inito bench mark computaions on weak interactions (H2)2 dimer revisited

The Potential Energy Surface PES of (H2)2 dimer has been investigated, using five simple rigid rotor models. These models are called: head to head, symmetric side to side, L , steplike and T model. All calculations were done at two levels of ab initio  methods: MP2(Full) and QCISD (T,Full) using cc-pVTZ basis set at singlet state of spin multiplicity. The results of scanning PES were then fitte...

Ab initio study of antiphase boundaries and stacking faults in L12 and DO22 compounds.

Yalın Yazılım Geliştirme: Sistematik Eşleme Çalışması

Uygulama Yaşam Döngüsü Yönetimi Sistematik Eşleme Çalışması

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