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Leonid Burakovsky, Scott D. Ramsey and Roy S. Baty
Mixed oxides of uranium and plutonium (MOX) are currently considered as a reference fuel for the new generation of fast breeder reactors such as ASTRID. The key factor determining the performance and safety of a fuel such as MOX is its operational limits...
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Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov and Ismaila Dabo
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure methods, dens...
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Surajit Nandi, Bernardo Ballotta, Sergio Rampino and Vincenzo Barone
We discuss the implementation of a computer program for accurate calculation of the kinetics of chemical reactions integrated in the user-friendly, multi-purpose Virtual Multifrequency Spectrometer tool. The program is based on the ab initio modeling of ...
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Alessio Fuoco, Sylvain Galier, Hélène Roux-de Balmann and Giorgio De Luca
The widespread use of nanofiltration and electrodialysis membrane processes is slowed down by the difficulties in predicting the membrane performances for treating streams of variable ionic compositions. Correlations between ion hydration properties and ...
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