A first principles study of energetics and electronic structural responses of uranium-based coordination polymers to Np incorporation
作者： Saumitra Saha , Udo Becker
关键词: Uranium 、 Computational chemistry 、 Metal-organic framework 、 Nuclear fuel 、 Uranyl 、 Polymer 、 Chemistry 、 Energetics 、 Heterogeneous catalysis
摘要:
sci-hub.se 参考文章(65)
Donald M. Camaioni, Christine A. Schwerdtfeger, Comment on "Accurate experimental values for the free energies of hydration of H+, OH-, and H3O+". Journal of Physical Chemistry A. ,vol. 109, pp. 10795- 10797 ,(2005) , 10.1021/JP054088K
H. Eschrig, M. Richter, I. Opahle, Relativistic Solid State Calculations Theoretical and Computational Chemistry. ,vol. 14, pp. 723- 776 ,(2004) , 10.1016/S1380-7323(04)80039-6
Rodney C. Ewing, William J. Weber, Jie Lian, Nuclear waste disposal—pyrochlore (A2B2O7): Nuclear waste form for the immobilization of plutonium and “minor” actinides Journal of Applied Physics. ,vol. 95, pp. 5949- 5971 ,(2004) , 10.1063/1.1707213
M. Dolg, U. Wedig, H. Stoll, H. Preuss, Energy‐adjusted ab initio pseudopotentials for the first row transition elements Journal of Chemical Physics. ,vol. 86, pp. 866- 872 ,(1987) , 10.1063/1.452288
A. Corma, H. García, F. X. Llabrés i Xamena, Engineering Metal Organic Frameworks for Heterogeneous Catalysis Chemical Reviews. ,vol. 110, pp. 4606- 4655 ,(2010) , 10.1021/CR9003924
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Pius O. Adelani, Allen G. Oliver, Thomas E. Albrecht-Schmitt, Hydrothermal Synthesis and Structural Characterization of Organically Templated Uranyl Diphosphonate Compounds Crystal Growth & Design. ,vol. 11, pp. 1966- 1973 ,(2011) , 10.1021/CG200129G
Vladimir I Anisimov, F Aryasetiawan, A I Lichtenstein, First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+ U method Journal of Physics: Condensed Matter. ,vol. 9, pp. 767- 808 ,(1997) , 10.1088/0953-8984/9/4/002
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865