Liu M - Search Results

1

Dual QM and MM Approach for Computing Equilibrium Isotope Fractionation Factor of Organic Species in Solution.

Liu M, Youmans KN, Gao J. Liu M, et al. Molecules. 2018 Oct 15;23(10):2644. doi: 10.3390/molecules23102644. Molecules. 2018. PMID: 30326599 Free PMC article.

2

QM/MM through the 1990s: The First Twenty Years of Method Development and Applications.

Liu M, Wang Y, Chen Y, Field MJ, Gao J. Liu M, et al. Isr J Chem. 2014 Aug;54(8-9):1250-1263. doi: 10.1002/ijch.201400036. Epub 2014 Jul 31. Isr J Chem. 2014. PMID: 29386687 Free PMC article.

3

Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition.

Liu M, Chen X, Grofe A, Gao J. Liu M, et al. J Phys Chem Lett. 2018 Oct 18;9(20):6038-6046. doi: 10.1021/acs.jpclett.8b02472. Epub 2018 Oct 4. J Phys Chem Lett. 2018. PMID: 30277783

4

Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions.

Wang Y, Liu M, Gao J. Wang Y, et al. Among authors: liu m. Proc Natl Acad Sci U S A. 2020 Jun 23;117(25):13967-13974. doi: 10.1073/pnas.2008209117. Epub 2020 Jun 5. Proc Natl Acad Sci U S A. 2020. PMID: 32503918 Free PMC article.

5

Deuterium Isotope Effects on Acid-Base Equilibrium of Organic Compounds.

Liu M, Gao J. Liu M, et al. Molecules. 2021 Dec 20;26(24):7687. doi: 10.3390/molecules26247687. Molecules. 2021. PMID: 34946769 Free PMC article.

6

CARNOT: a Fragment-Based Direct Molecular Dynamics and Virtual-Reality Simulation Package for Reactive Systems.

Chen X, Liu M, Gao J. Chen X, et al. Among authors: liu m. J Chem Theory Comput. 2022 Mar 8;18(3):1297-1313. doi: 10.1021/acs.jctc.1c01032. Epub 2022 Feb 7. J Chem Theory Comput. 2022. PMID: 35129348

7

Minimal Active Space: NOSCF and NOSI in Multistate Density Functional Theory.

Lu Y, Zhao R, Zhang J, Liu M, Gao J. Lu Y, et al. Among authors: liu m. J Chem Theory Comput. 2022 Nov 8;18(11):6407-6420. doi: 10.1021/acs.jctc.2c00908. Epub 2022 Oct 26. J Chem Theory Comput. 2022. PMID: 36287915 Review.

8

Excimer Energies.

Zhao R, Hettich C, Zhang J, Liu M, Gao J. Zhao R, et al. Among authors: liu m. J Phys Chem Lett. 2023 Mar 30;14(12):2917-2926. doi: 10.1021/acs.jpclett.3c00545. Epub 2023 Mar 17. J Phys Chem Lett. 2023. PMID: 36929896

9

Multistate Energy Decomposition Analysis of Molecular Excited States.

Hettich CP, Zhang X, Kemper D, Zhao R, Zhou S, Lu Y, Gao J, Zhang J, Liu M. Hettich CP, et al. Among authors: liu m. JACS Au. 2023 Jun 24;3(7):1800-1819. doi: 10.1021/jacsau.3c00186. eCollection 2023 Jul 24. JACS Au. 2023. PMID: 37502166 Free PMC article. Review.

10

Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory.

Zhu H, Zhao R, Lu Y, Liu M, Zhang J, Gao J. Zhu H, et al. Among authors: liu m. J Phys Chem A. 2023 Oct 12;127(40):8473-8485. doi: 10.1021/acs.jpca.3c04799. Epub 2023 Sep 28. J Phys Chem A. 2023. PMID: 37768927

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