Liu S - Search Results

1

Finite temperature string by K-means clustering sampling with order parameters as collective variables for molecular crystals: application to polymorphic transformation between β-CL-20 and ε-CL-20.

Ren FD, Liu YZ, Ding KW, Chang LL, Cao DL, Liu S. Ren FD, et al. Among authors: liu yz, liu s. Phys Chem Chem Phys. 2024 Jan 24;26(4):3500-3515. doi: 10.1039/d3cp05389j. Phys Chem Chem Phys. 2024. PMID: 38206084

2

Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity.

Liu S, Rong C, Lu T. Liu S, et al. Phys Chem Chem Phys. 2017 Jan 4;19(2):1496-1503. doi: 10.1039/c6cp06376d. Phys Chem Chem Phys. 2017. PMID: 27982154

3

Steric charge.

Liu S , Liu L , Yu D , Rong C , Lu T . Liu S , et al. Among authors: liu l. Phys Chem Chem Phys. 2018 Jan 17;20(3):1408-1420. doi: 10.1039/c7cp07678a. Phys Chem Chem Phys. 2018. PMID: 29299564

4

Density functional theory studies of boron clusters with exotic properties in bonding, aromaticity and reactivity.

Zhao D, He X, Li M, Wang B, Guo C, Rong C, Chattaraj PK, Liu S. Zhao D, et al. Among authors: liu s. Phys Chem Chem Phys. 2021 Nov 3;23(42):24118-24124. doi: 10.1039/d1cp02516c. Phys Chem Chem Phys. 2021. PMID: 34730137

5

Efficient and accurate density-based prediction of macromolecular polarizabilities.

Zhao D, Zhao Y, He X, Ayers PW, Liu S. Zhao D, et al. Among authors: liu s. Phys Chem Chem Phys. 2023 Jan 18;25(3):2131-2141. doi: 10.1039/d2cp04690c. Phys Chem Chem Phys. 2023. PMID: 36562468

6

Impacts of external fields on aromaticity and acidity of benzoic acid: a density functional theory, conceptual density functional theory and information-theoretic approach study.

Li M, Wan X, He X, Rong C, Liu S. Li M, et al. Among authors: liu s. Phys Chem Chem Phys. 2023 Jan 18;25(3):2595-2605. doi: 10.1039/d2cp04557e. Phys Chem Chem Phys. 2023. PMID: 36602177

7

Directionality and additivity effects of molecular acidity and aromaticity for substituted benzoic acids under external electric fields.

Li M, Wan X, Rong C, Zhao D, Liu S. Li M, et al. Among authors: liu s. Phys Chem Chem Phys. 2023 Oct 18;25(40):27805-27816. doi: 10.1039/d3cp02982d. Phys Chem Chem Phys. 2023. PMID: 37814823

8

Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations.

Nochebuena J, Liu S, Cisneros GA. Nochebuena J, et al. Among authors: liu s. J Chem Phys. 2024 Apr 7;160(13):134301. doi: 10.1063/5.0203020. J Chem Phys. 2024. PMID: 38557841

9

Density-based quantification of steric effects: validation by Taft steric parameters from acid-catalyzed hydrolysis of esters.

Zhang J, He X, Wang B, Rong C, Zhao D, Liu S. Zhang J, et al. Among authors: liu s. Phys Chem Chem Phys. 2024 Sep 11;26(35):23447-23456. doi: 10.1039/d4cp02702g. Phys Chem Chem Phys. 2024. PMID: 39221570

10

Approximate scaling properties of the density functional theory Tc for atoms.

Liu S, Morrison RC, Parr RG. Liu S, et al. J Chem Phys. 2006 Nov 7;125(17):174109. doi: 10.1063/1.2378769. J Chem Phys. 2006. PMID: 17100431

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