Ab Initio
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Orestis George Ziogos ◽  
Adam Kubas ◽  
Zdenek Futera ◽  
Weiwei Xie ◽  
Marcus Elstner ◽  

2021 ◽  
pp. 2100217
Joakim Brorsson ◽  
Arsalan Hashemi ◽  
Zheyong Fan ◽  
Erik Fransson ◽  
Fredrik Eriksson ◽  

Martin Matas ◽  
Alireza Farhadizadeh ◽  
Jiri Houska

Abstract We study the hard and electrically conductive multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2 with high thermal stability by ab initio calculations. We focus on the effect of defects (either vacancies or C atoms, both relevant for numerous experiments including our own) on material characteristics. Different types, concentrations and distributions of defects were investigated, and the configurations leading to the lowest formation energies were identified. We show that the replacement of B by C is more unfavorable than the formation of B vacancies. We show that vacancies prefer to coalesce into a larger planar void, minimizing the number of broken B B bonds and the volume per atom, while carbon substitutions at boron sites do not prefer coalescence and tend to minimize the number of C-C bonds. We show the effect of vacancies on mechanical and electronic properties, and use the results to explain experimental data.

Jayendran Iyer ◽  
Fatima Jalid ◽  
Tuhin Suvra Khan ◽  
Mohammad Ali Haider

An ab initio micro-kinetic model (MKM) is constructed to understand the reactivity trend of single atom alloys (SAAs) of Cu and Au for non-oxidative dehydrogenation (NODH) of ethanol to produce...

2021 ◽  
Gal Bouskila ◽  
Arie Landau ◽  
Idan Haritan ◽  
Nimrod Moiseyev ◽  
Debarati Bhattacharya

Absorption of slow moving electrons by neutral ground state nucleobases have been known to produce resonance, metastable, states. There are indications that such metastable states may play a key-role in DNA/RNA damage. Therefore, herein, we present an ab-initio, non-Hermitian investigation of the resonance positions and decay rates of the low lying shape-type states of the uracil anion. In addition, we calculate the complex transition dipoles between these resonance states. We employ the resonance via Padé (RVP) method to calculate these complex properties from real stabilization curves by analytical dilation into the complex plane. This method has al-ready been successfully applied to many small molecular systems and herein we present the first application of RVP to a medium-size system. The presented resonance energies are converged with respect to the size of the basis set and compared with previous theoretical works and experimental findings. Complex transition dipoles between the shape-type resonances are computed using the energy-converged basis set. The ability to calculate ab-initio energies and lifetimes of biologically relevant systems opens the door for studying reactions of such systems in which autoionization takes place. While the ability to also calculate their complex transition dipoles open the door for studying photo induced dynamics of such biological molecules.

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