He X - Search Results

1

Benchmark study of ionization potentials and electron affinities of armchair single-walled carbon nanotubes using density functional theory.

Zhou B, Hu Z, Jiang Y, He X, Sun Z, Sun H. Zhou B, et al. Among authors: he x. J Phys Condens Matter. 2018 May 31;30(21):215501. doi: 10.1088/1361-648X/aabd18. Epub 2018 Apr 10. J Phys Condens Matter. 2018. PMID: 29633961

2

Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method.

Liu J, Sun H, Glover WJ, He X. Liu J, et al. Among authors: he x. J Phys Chem A. 2019 Jul 5;123(26):5407-5417. doi: 10.1021/acs.jpca.8b12552. Epub 2019 Jun 25. J Phys Chem A. 2019. PMID: 31187994

3

An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.

Jia X, Wang X, Liu J, Zhang JZ, Mei Y, He X. Jia X, et al. Among authors: he x. J Chem Phys. 2013 Dec 7;139(21):214104. doi: 10.1063/1.4833678. J Chem Phys. 2013. PMID: 24320361

4

MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids.

Yu HS, He X, Truhlar DG. Yu HS, et al. Among authors: he x. J Chem Theory Comput. 2016 Mar 8;12(3):1280-93. doi: 10.1021/acs.jctc.5b01082. Epub 2016 Feb 2. J Chem Theory Comput. 2016. PMID: 26722866

5

Multiconfiguration Pair-Density Functional Theory Is Free From Delocalization Error.

Bao JL, Wang Y, He X, Gagliardi L, Truhlar DG. Bao JL, et al. Among authors: he x. J Phys Chem Lett. 2017 Nov 16;8(22):5616-5620. doi: 10.1021/acs.jpclett.7b02705. Epub 2017 Nov 6. J Phys Chem Lett. 2017. PMID: 29090926

6

Fragment-based quantum mechanical calculation of protein-protein binding affinities.

Wang Y, Liu J, Li J, He X. Wang Y, et al. Among authors: he x. J Comput Chem. 2018 Aug 5;39(21):1617-1628. doi: 10.1002/jcc.25236. Epub 2018 Apr 29. J Comput Chem. 2018. PMID: 29707784

7

MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions.

Yu HS, He X, Li SL, Truhlar DG. Yu HS, et al. Among authors: he x. Chem Sci. 2016 Aug 1;7(8):5032-5051. doi: 10.1039/c6sc00705h. Epub 2016 Apr 6. Chem Sci. 2016. PMID: 30155154 Free PMC article.

8

Revised M06 density functional for main-group and transition-metal chemistry.

Wang Y, Verma P, Jin X, Truhlar DG, He X. Wang Y, et al. Among authors: he x. Proc Natl Acad Sci U S A. 2018 Oct 9;115(41):10257-10262. doi: 10.1073/pnas.1810421115. Epub 2018 Sep 20. Proc Natl Acad Sci U S A. 2018. PMID: 30237285 Free PMC article.

9

Diffusion Monte Carlo method for barrier heights of multiple proton exchanges and complexation energies in small water, ammonia, and hydrogen fluoride clusters.

Zhou X, Huang Z, He X. Zhou X, et al. Among authors: he x. J Chem Phys. 2024 Feb 7;160(5):054103. doi: 10.1063/5.0182164. J Chem Phys. 2024. PMID: 38310472

10

Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation.

Zhu T, He X, Zhang JZ. Zhu T, et al. Among authors: he x. Phys Chem Chem Phys. 2012 Jun 7;14(21):7837-45. doi: 10.1039/c2cp23746f. Epub 2012 Feb 8. Phys Chem Chem Phys. 2012. PMID: 22314755

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