Liu, XiandongCheng, JunHe, MengjiaLu, XiancaiWang, Rucheng2017-03-202017-03-202016-10-07Liu, X, Cheng, J, He, M, Lu, X & Wang, R 2016, 'Acidity constants and redox potentials of uranyl ions in hydrothermal solutions', Physical Chemistry Chemical Physics, vol. 18, no. 37, pp. 26040-26048. https://doi.org/10.1039/c6cp03469a1463-9076http://hdl.handle.net/2164/8358Acknowledgements We thank Matthias Krack for supplying us with the pseudopotential and basis sets for U. We acknowledge the National Science Foundation of China (No. 41222015, 41273074, 41572027 and 21373166), Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), the Foundation for the Author of National Excellent Doctoral Dissertation of PR China (No. 201228), Newton International Fellowship Program and the financial support from the State Key Laboratory at Nanjing University. We are grateful to the High Performance Computing Center of Nanjing University for allowing us to use the IBM Blade cluster system. Open access via RSC Gold 4 Gold.92504862engDENSITY-FUNCTIONAL THEORY1ST-PRINCIPLES MOLECULAR-DYNAMICSTRANSITION-METAL CATIONSAQUEOUS-SOLUTIONFREE-ENERGYCOMPUTATIONAL ELECTROCHEMISTRYTHERMODYNAMIC PROPERTIESHYDROLYSIS CONSTANTSELECTRONIC-STRUCTURECHLORO COMPLEXESQD ChemistryQDJournal article10.1039/c6cp03469a1837