Li W - Search Results

1

The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory.

Rossomme E, Cunha LA, Li W, Chen K, McIsaac AR, Head-Gordon T, Head-Gordon M. Rossomme E, et al. Among authors: li w. J Chem Theory Comput. 2023 May 23;19(10):2827-2841. doi: 10.1021/acs.jctc.3c00089. Epub 2023 May 8. J Chem Theory Comput. 2023. PMID: 37156013

2

Interplay of water and a supramolecular capsule for catalysis of reductive elimination reaction from gold.

Welborn VV, Li WL, Head-Gordon T. Welborn VV, et al. Nat Commun. 2020 Jan 21;11(1):415. doi: 10.1038/s41467-019-14251-6. Nat Commun. 2020. PMID: 31964874 Free PMC article.

3

An isolated water droplet in the aqueous solution of a supramolecular tetrahedral cage.

Sebastiani F, Bender TA, Pezzotti S, Li WL, Schwaab G, Bergman RG, Raymond KN, Toste FD, Head-Gordon T, Havenith M. Sebastiani F, et al. Proc Natl Acad Sci U S A. 2020 Dec 29;117(52):32954-32961. doi: 10.1073/pnas.2012545117. Epub 2020 Dec 14. Proc Natl Acad Sci U S A. 2020. PMID: 33318176 Free PMC article.

4

Catalytic Principles from Natural Enzymes and Translational Design Strategies for Synthetic Catalysts.

Li WL, Head-Gordon T. Li WL, et al. ACS Cent Sci. 2021 Jan 27;7(1):72-80. doi: 10.1021/acscentsci.0c01556. Epub 2020 Dec 19. ACS Cent Sci. 2021. PMID: 33532570 Free PMC article. Review.

5

Challenges for density functional theory: calculation of CO adsorption on electrocatalytically relevant metals.

Lininger CN , Gauthier JA , Li WL , Rossomme E , Welborn VV , Lin Z , Head-Gordon T , Head-Gordon M , Bell AT . Lininger CN , et al. Phys Chem Chem Phys. 2021 Apr 21;23(15):9394-9406. doi: 10.1039/d0cp03821k. Epub 2021 Apr 8. Phys Chem Chem Phys. 2021. PMID: 33885049

6

Optimized Pseudopotentials and Basis Sets for Semiempirical Density Functional Theory for Electrocatalysis Applications.

Li WL, Chen K, Rossomme E, Head-Gordon M, Head-Gordon T. Li WL, et al. J Phys Chem Lett. 2021 Oct 28;12(42):10304-10309. doi: 10.1021/acs.jpclett.1c02918. Epub 2021 Oct 15. J Phys Chem Lett. 2021. PMID: 34653336

7

Critical Role of Thermal Fluctuations for CO Binding on Electrocatalytic Metal Surfaces.

Li WL, Lininger CN, Chen K, Vaissier Welborn V, Rossomme E, Bell AT, Head-Gordon M, Head-Gordon T. Li WL, et al. JACS Au. 2021 Jul 22;1(10):1708-1718. doi: 10.1021/jacsau.1c00300. eCollection 2021 Oct 25. JACS Au. 2021. PMID: 34723274 Free PMC article.

8

Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids.

Chen K, Li WL, Head-Gordon T. Chen K, et al. J Phys Chem Lett. 2021 Dec 30;12(51):12360-12369. doi: 10.1021/acs.jpclett.1c03476. Epub 2021 Dec 22. J Phys Chem Lett. 2021. PMID: 34936765

9

Greater transferability and accuracy of norm-conserving pseudopotentials using nonlinear core corrections.

Li WL, Chen K, Rossomme E, Head-Gordon M, Head-Gordon T. Li WL, et al. Chem Sci. 2023 Sep 14;14(39):10934-10943. doi: 10.1039/d3sc03709f. eCollection 2023 Oct 11. Chem Sci. 2023. PMID: 37829021 Free PMC article.

10

Electronic structure and characterization of a uranyl di-15-crown-5 complex with an unprecedented sandwich structure.

Hu SX, Gibson JK, Li WL, Van Stipdonk MJ, Martens J, Berden G, Redlich B, Oomens J, Li J. Hu SX, et al. Chem Commun (Camb). 2016 Oct 20;52(86):12761-12764. doi: 10.1039/c6cc07205d. Chem Commun (Camb). 2016. PMID: 27725983

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