Li J - Search Results

1

Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments.

Lu JB, Cantu DC, Nguyen MT, Li J, Glezakou VA, Rousseau R. Lu JB, et al. Among authors: li j. J Chem Theory Comput. 2019 Nov 12;15(11):5987-5997. doi: 10.1021/acs.jctc.9b00553. Epub 2019 Oct 17. J Chem Theory Comput. 2019. PMID: 31580663

2

The role of reducible oxide-metal cluster charge transfer in catalytic processes: new insights on the catalytic mechanism of CO oxidation on Au/TiO2 from ab initio molecular dynamics.

Wang YG, Yoon Y, Glezakou VA, Li J, Rousseau R. Wang YG, et al. Among authors: li j. J Am Chem Soc. 2013 Jul 24;135(29):10673-83. doi: 10.1021/ja402063v. Epub 2013 Jul 12. J Am Chem Soc. 2013. PMID: 23782230

3

Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles.

Wang YG, Mei D, Glezakou VA, Li J, Rousseau R. Wang YG, et al. Among authors: li j. Nat Commun. 2015 Mar 4;6:6511. doi: 10.1038/ncomms7511. Nat Commun. 2015. PMID: 25735407 Free PMC article.

4

Excited States and Absorption Spectra of UF6: A RASPT2 Theoretical Study with Spin-Orbit Coupling.

Wei F, Wu GS, Schwarz WH, Li J. Wei F, et al. Among authors: li j. J Chem Theory Comput. 2011 Oct 11;7(10):3223-31. doi: 10.1021/ct2000233. Epub 2011 Aug 29. J Chem Theory Comput. 2011. PMID: 26598158

5

Theoretical Study of the Luminescent States and Electronic Spectra of UO2Cl2 in an Argon Matrix.

Su J, Wang YL, Wei F, Schwarz WH, Li J. Su J, et al. Among authors: li j. J Chem Theory Comput. 2011 Oct 11;7(10):3293-303. doi: 10.1021/ct200419x. Epub 2011 Sep 8. J Chem Theory Comput. 2011. PMID: 26598163

6

How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species.

Huang W, Xing DH, Lu JB, Long B, Schwarz WH, Li J. Huang W, et al. Among authors: li j. J Chem Theory Comput. 2016 Apr 12;12(4):1525-33. doi: 10.1021/acs.jctc.5b01040. Epub 2016 Mar 15. J Chem Theory Comput. 2016. PMID: 26938575

7

Pentavalent Lanthanide Compounds: Formation and Characterization of Praseodymium(V) Oxides.

Zhang Q, Hu SX, Qu H, Su J, Wang G, Lu JB, Chen M, Zhou M, Li J. Zhang Q, et al. Among authors: li j. Angew Chem Int Ed Engl. 2016 Jun 6;55(24):6896-900. doi: 10.1002/anie.201602196. Epub 2016 Apr 21. Angew Chem Int Ed Engl. 2016. PMID: 27100273

8

CO Oxidation on Au/TiO2: Condition-Dependent Active Sites and Mechanistic Pathways.

Wang YG, Cantu DC, Lee MS, Li J, Glezakou VA, Rousseau R. Wang YG, et al. Among authors: li j. J Am Chem Soc. 2016 Aug 24;138(33):10467-76. doi: 10.1021/jacs.6b04187. Epub 2016 Aug 15. J Am Chem Soc. 2016. PMID: 27480512

9

Experimental and theoretical identification of the Fe(vii) oxidation state in FeO₄.

Lu JB, Jian J, Huang W, Lin H, Li J, Zhou M. Lu JB, et al. Among authors: li j. Phys Chem Chem Phys. 2016 Nov 16;18(45):31125-31131. doi: 10.1039/c6cp06753k. Phys Chem Chem Phys. 2016. PMID: 27812577

10

Structural Rearrangement of Au-Pd Nanoparticles under Reaction Conditions: An ab Initio Molecular Dynamics Study.

Xu CQ, Lee MS, Wang YG, Cantu DC, Li J, Glezakou VA, Rousseau R. Xu CQ, et al. Among authors: li j. ACS Nano. 2017 Feb 28;11(2):1649-1658. doi: 10.1021/acsnano.6b07409. Epub 2017 Jan 31. ACS Nano. 2017. PMID: 28121422

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