Xie W - Search Results

1

A coupled polarization-matrix inversion and iteration approach for accelerating the dipole convergence in a polarizable potential function.

Xie W, Pu J, Gao J. Xie W, et al. J Phys Chem A. 2009 Mar 12;113(10):2109-16. doi: 10.1021/jp808952m. J Phys Chem A. 2009. PMID: 19123850 Free PMC article.

2

Development of a polarizable intermolecular potential function (PIPF) for liquid amides and alkanes.

Xie W, Pu J, Mackerell AD, Gao J. Xie W, et al. J Chem Theory Comput. 2007;3(6):1878-1889. doi: 10.1021/ct700146x. J Chem Theory Comput. 2007. PMID: 18958290 Free PMC article.

3

Explicit polarization (X-Pol) potential using ab initio molecular orbital theory and density functional theory.

Song L, Han J, Lin YL, Xie W, Gao J. Song L, et al. Among authors: xie w. J Phys Chem A. 2009 Oct 29;113(43):11656-64. doi: 10.1021/jp902710a. J Phys Chem A. 2009. PMID: 19618944 Free PMC article.

4

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field.

Xie W, Song L, Truhlar DG, Gao J. Xie W, et al. J Chem Phys. 2008 Jun 21;128(23):234108. doi: 10.1063/1.2936122. J Chem Phys. 2008. PMID: 18570492 Free PMC article.

5

Incorporation of a QM/MM buffer zone in the variational double self-consistent field method.

Xie W, Song L, Truhlar DG, Gao J. Xie W, et al. J Phys Chem B. 2008 Nov 13;112(45):14124-31. doi: 10.1021/jp804512f. Epub 2008 Oct 21. J Phys Chem B. 2008. PMID: 18937511 Free PMC article.

6

The Design of a Next Generation Force Field: The X-POL Potential.

Xie W, Gao J. Xie W, et al. J Chem Theory Comput. 2007 Nov;3(6):1890-1900. doi: 10.1021/ct700167b. J Chem Theory Comput. 2007. PMID: 18985172 Free PMC article.

7

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water.

Xie W, Orozco M, Truhlar DG, Gao J. Xie W, et al. J Chem Theory Comput. 2009 Feb 17;5(3):459-467. doi: 10.1021/ct800239q. J Chem Theory Comput. 2009. PMID: 20490369 Free PMC article.

8

All-atom and coarse-grained molecular dynamics simulations of a membrane protein stabilizing polymer.

Perlmutter JD, Drasler WJ 2nd, Xie W, Gao J, Popot JL, Sachs JN. Perlmutter JD, et al. Among authors: xie w. Langmuir. 2011 Sep 6;27(17):10523-37. doi: 10.1021/la202103v. Epub 2011 Aug 15. Langmuir. 2011. PMID: 21806035 Free PMC article.

9

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.

Cembran A, Payaka A, Lin YL, Xie W, Mo Y, Song L, Gao J. Cembran A, et al. Among authors: xie w. J Chem Theory Comput. 2010 Jul 13;6(7):2242-2251. doi: 10.1021/ct1001686. J Chem Theory Comput. 2010. PMID: 20694172 Free PMC article.

10

Surface-Enhanced Raman Spectroscopic Study of Key Intermediates in Electrochemical Ammonia Decomposition.

Du X, Du A, Wang D, Mao Y, Zhang Z, Xie W. Du X, et al. Among authors: xie w. J Am Chem Soc. 2024 Dec 26. doi: 10.1021/jacs.4c15489. Online ahead of print. J Am Chem Soc. 2024. PMID: 39726129

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