Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics

Liu, XiandongCheng, JunLu, XiancaiHe, MengjiaWang, Rucheng2017-03-132017-03-132016-06-01Liu, X, Cheng, J, Lu, X, He, M & Wang, R 2016, 'Redox potentials of aryl derivatives from hybrid functional based first principles molecular dynamics', Physical Chemistry Chemical Physics, vol. 18, no. 22, pp. 14911-14917. https://doi.org/10.1039/c6cp01375a1463-9076http://hdl.handle.net/2164/8321Acknowledgements 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 P. R. 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 for Gold72110513engQD ChemistryQDRedox potentials of aryl derivatives from hybrid functional based first principles molecular dynamicsJournal article10.1039/c6cp01375a1822