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Xiong, Xuewei, Friedman, Ran, Wu, Wei, Su, Peifeng (2024) QM/MM-Based Energy Decomposition Analysis Method for Large Systems. The Journal of Physical Chemistry A, 128 (18) 3529-3538 doi:10.1021/acs.jpca.4c00183

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Reference TypeJournal (article/letter/editorial)
TitleQM/MM-Based Energy Decomposition Analysis Method for Large Systems
JournalThe Journal of Physical Chemistry A
AuthorsXiong, XueweiAuthor
Friedman, RanAuthor
Wu, WeiAuthor
Su, PeifengAuthor
Year2024 (May 9)Volume128
Issue18
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpca.4c00183Search in ResearchGate
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Mindat Ref. ID17382458Long-form Identifiermindat:1:5:17382458:2
GUID0
Full ReferenceXiong, Xuewei, Friedman, Ran, Wu, Wei, Su, Peifeng (2024) QM/MM-Based Energy Decomposition Analysis Method for Large Systems. The Journal of Physical Chemistry A, 128 (18) 3529-3538 doi:10.1021/acs.jpca.4c00183
Plain TextXiong, Xuewei, Friedman, Ran, Wu, Wei, Su, Peifeng (2024) QM/MM-Based Energy Decomposition Analysis Method for Large Systems. The Journal of Physical Chemistry A, 128 (18) 3529-3538 doi:10.1021/acs.jpca.4c00183
In(2024, May) The Journal of Physical Chemistry A Vol. 128 (18) American Chemical Society (ACS)

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Chen, Shixuan, Ying, Fuming, Wu, Wei, Su, Peifeng (2024) Energy Decomposition Analysis Method Based on the Constrained Active Space Unrestricted Mean-Field Method. The Journal of Physical Chemistry A, 128 (49). doi:10.1021/acs.jpca.4c04763
Xiong, Xuewei, Zhang, Yueyang, Wu, Wei, Su, Peifeng (2025) Energy decomposition analysis method with the DFT-in-xTB embedding strategy for intermolecular interactions in large systems. The Journal of Chemical Physics, 162 (12). doi:10.1063/5.0258177
Zhang, Yueyang, Xiong, Xuewei, Wu, Wei, Su, Peifeng (2024) Real-space energy decomposition analysis method for qualitative and quantitative interpretations. The Journal of Chemical Physics, 161 (8). doi:10.1063/5.0221644
Xu, Yuan, Zhang, Shu, Lindahl, Erik, Friedman, Ran, Wu, Wei, Su, Peifeng (2022) A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules. The Journal of Chemical Physics, 157 (3) 34104 doi:10.1063/5.0091781
Zhang, Yang, Chen, Sifeng, Ying, Fuming, Su, Peifeng, Wu, Wei (2018) Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation−π Interactions. The Journal of Physical Chemistry A, 122 (27). 5886-5894 doi:10.1021/acs.jpca.8b04201
Zhang, Yueyang, Yan, Longxiang, Wu, Wei, Su, Peifeng (2024) Energy decomposition analysis method using density matrix formulation. The Journal of Chemical Physics, 160 (17) doi:10.1063/5.0202787
Xu, Yuan, Friedman, Ran, Wu, Wei, Su, Peifeng (2021) Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods. The Journal of Chemical Physics, 154 (19) 194106pp. doi:10.1063/5.0052060
Su, Peifeng, Jiang, Zhen, Chen, Zuochang, Wu, Wei (2014) Energy Decomposition Scheme Based on the Generalized Kohn–Sham Scheme. The Journal of Physical Chemistry A, 118 (13). 2531-2542 doi:10.1021/jp500405s
Wang, Wei, Li, Zi-Wen, Wang, Xue-Tian-Hao, Xia, Shu-Hua (2024) Photocyclization and Photoisomerization Mechanisms of an Indolylfulgide Derivative in Acetonitrile Solution by Using the QM (MS-CASPT2)/MM Method. The Journal of Physical Chemistry A, 128 (38). doi:10.1021/acs.jpca.4c05042
Arcidiacono, Amanda, Cignoni, Edoardo, Mazzeo, Patrizia, Cupellini, Lorenzo, Mennucci, Benedetta (2024) Predicting Solvatochromism of Chromophores in Proteins through QM/MM and Machine Learning. The Journal of Physical Chemistry A, 128 (18) 3646-3658 doi:10.1021/acs.jpca.4c00249
Teng, Da, Mironenko, Alexander V., Voth, Gregory A. (2024) QM/CG-MM: Systematic Embedding of Quantum Mechanical Systems in a Coarse-Grained Environment with Accurate Electrostatics. The Journal of Physical Chemistry A, 128 (29) 6061-6071 doi:10.1021/acs.jpca.4c02906
 
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