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The Journal of Physical Chemistry. A|June 11, 2016
High-Order Ca(II)-Chloro Complexes in Mixed CaCl2-LiCl Aqueous Solution: Insights from Density Functional Theory and Molecular Dynamics SimulationsYu-Lin Wang, Ying Wang, Hai-Bo Yi
The Journal of Physical Chemistry. A|November 26, 2009
Hydrates of copper dichloride in aqueous solution: a density functional theory and polarized continuum model investigationFei-Fei Xia, Hai-Bo Yi, Dewen Zeng
The Journal of Physical Chemistry. A|August 13, 2010
Hydrates of Cu2+ and CuCl+ in dilute aqueous solution: a density functional theory and polarized continuum model investigationFei-Fei Xia, Hai-Bo Yi, Dewen Zeng
Journal of Chemical Theory and Computation|November 27, 2015
Interaction of Benzene with Transition Metal Cations: Theoretical Study of Structures, Energies, and IR SpectraHai-Bo Yi, Han Myoung Lee, Kwang S Kim
The Journal of Physical Chemistry. B|March 16, 2026
Hydroxylation Mechanism of Hydroxyapatite Nucleation with Aspartate Assistance under Confinement Revealed by Machine Learning Molecular DynamicsTian Xia, Hui Liu, Chun-Hua Long, et al.
The Journal of Physical Chemistry. A|August 6, 2013
Direct contact versus solvent-shared ion pairs in saturated NiCl2 aqueous solution: a DFT, CPMD, and EXAFS investigationFei-Fei Xia, Dewen Zeng, Hai-Bo Yi, et al.
The Journal of Physical Chemistry. A|April 6, 2011
[CuCl3]- and [CuCl4]2- hydrates in concentrated aqueous solution: a density functional theory and ab initio studyHai-Bo Yi, Fei-Fei Xia, Quanbao Zhou, et al.
Analytical Chemistry|March 17, 2026
Nonsymmetrical Near-Infrared Rhodamines for Carboxylesterase-Activatable Tumor Imaging and Photodynamic TherapySong Zhou, Hai-Bo Yi, Li-Juan Tang, et al.
The Journal of Physical Chemistry. B|September 30, 2025
Nanoconfinement and Interface Effects on Calcium Phosphate Aggregation within a 2D Nanochannel: Insights from Deep-Learning Molecular DynamicsTian Xia, Rui-Tian Ma, Jia-Ying Li, et al.
Physical Chemistry Chemical Physics : PCCP|January 23, 2025
Microscopic insights into the effects of interfacial dynamics and nanoconfinement on characteristics of calcium carbonate clusters within two-dimensional nanochannelsJia-Ying Li, Rui-Tian Ma, Shi-Qi Zheng, et al.
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