2021年上海市领军人才（海外）项目

主要研究方向：理论与计算化学

使用软件：VASP, Gaussian, CP2K, LAMMPS, Python...

1.       C.R. O’Connor, K. Duanmu, D. A. Patel, E. Muramoto, M. A van Spronsen, D.Stacchiola, C. H. Sykes, P. Sautet, R. J. Madix, C. M. Friend. Facilitatinghydrogen atom migration via a dense phase on palladium islands to a surroundingsilver surface. Proceedings of the National Academy of Sciences.117, 22657-22664. (2020)

2.       M.Karatok, K. Duanmu, C. R. O'Connor, J. A. Boscoboinik, P. Sautet, R. J. Madix,C. M. Friend. Tuning reactivity layer-by-layer: formic acid activation on Ag/Pd(111). Chemical Science, 11, 6492-6499. (2020)

3.      M.Li, K. Duanmu, C. Wan, T. Cheng, L. Zhang, S. Dai, Z. Zhao, P. Li, H. Fei, W.Chen, Y.. Zhu, R. Yu, J. Luo, K. Zang, Z. Lin, M. Ding, J. Huang, H. Sun, X.Pa, J. Guo, W. A. Goddard, P. Sautet, Y. Huang, X. Duan. Single Atom TailoringJagged Platinum Nanowires for Highly Efficient MultifunctionalElectrocatalysts. Nature Catalysis, 2, 495–503. (2019)

4.      M.van Spronsen, K. Daunmu, C. O’Connor, T. Egle, H. Kersell, J. Oliver-Meseguer,M. Salmeron, R. Madix, P. Sautet, C. Friend. Dynamics of Surface Alloys: Rearrangementof Pd/Ag(111) Induced by CO and O2. The Journal of Physical Chemistry C 123, 8312-8323. (2018)

5.      K.Duanmu, D. G. Truhlar. Validation of Density Functionals for AdsorptionEnergies on Transition Metal Surfaces. Journalof Chemical Theory and Computation 13, 835-842. (2017)

6.      K.Duanmu, J. Friedrich, D. G. Truhlar. Thermodynamics of Metal Nanoparticles:Energies and Enthalpies of Formation of Magnesium Clusters and Nanoparticles asLarge as 1.3 nm. The Journal of PhysicalChemistry C 120, 26110-26118. (2016)

7.      K.Duanmu, O. Roberto-Neto, F. B. C. Machado, J. A. Hansen, J. Shen, P. Piecuch,D. G. Truhlar. Geometries, Binding Energies, Ionization Potentials, andElectron Affinities of Metal Clusters: Mgn0,±1, n= 1–7. The Journal of Physical Chemistry C 120,13275-13286. (2016)

8.      K.Duanmu, D. G. Truhlar. Validation of Methods for Computational Catalyst Design:Geometries, Structures, and Energies of Neutral and Charged Silver Clusters. The Journal of Physical Chemistry C 119,9617-9626. (2015)

9.      K.Duanmu, D. G. Truhlar. Partial Ionic Character beyond the Pauling Paradigm:Metal Nanoparticles. The Journal ofPhysical Chemistry C 118, 28069-28074. (2014)