H. Yi

发表

[CuCl3]- and [CuCl4]2- hydrates in concentrated aqueous solution: a density functional theory and ab initio study.

H. Yi, Fei-Fei Xia, Quanbao Zhou, 2011, The journal of physical chemistry. A.

Molecular dynamics simulation study on distinctive hydration characteristics of highly coordinated calcium chloride complexes

H. Yi, Mei Wang, Chun-Chang Wang, 2019, Journal of Molecular Liquids.

Ion association characteristics in MgCl2 and CaCl2 aqueous solutions: a density functional theory and molecular dynamics investigation

H. Yi, Q. Dai, Jiajing Xu, 2015 .

Ionic solvation and association in LiCl aqueous solution: a density functional theory, polarised continuum model and molecular dynamics investigation

H. Yi, Yun Chen, Jiajing Xu, 2014 .

Ultra-thin Fe3C nanosheets promote the adsorption and conversion of polysulfides in lithium-sulfur batteries

Zhongyuan Huang, Haihui Zhou, Y. Kuang, 2018, Energy Storage Materials.

Insights into water-mediated ion clustering in aqueous CaSO4 solutions: pre-nucleation cluster characteristics studied by ab initio calculations and molecular dynamics simulations.

Xiaobo Min, H. Yi, Fei-Fei Xia, 2017, Physical chemistry chemical physics : PCCP.

Synthesis and characterization of a highly stable zinc phenylporphyrin Isoxazoline-[60] fullerene dyad: Impact of coordination on the redox and fluorescence properties

Jun Yan, H. Yi, Hao Yuan, 2017 .

New insights into the chlorination of sulfonamide: Smiles-type rearrangement, desulfation, and product toxicity

L. Chai, Bing Li, Xiaoyan Li, 2018 .

Cesium-catalyzed regioselective synthesis of trisubstituted heteroatom alkenes: a new strategy for the preparation of functional alkenes.

S. Yin, C. Au, Jinyang Chen, 2015, Organic letters.

Synthesis and characterization of luminescent zinc complexes containing redox-active 1-(2-pyridylazo)-2-acenaphthequinol ligands with nonlinear optical property

Jun Yan, Si Xiao, H. Yi, 2016 .

Interaction of Benzene with Transition Metal Cations: Theoretical Study of Structures, Energies, and IR Spectra.

Han Myoung Lee, Hai-Bo Yi, Kwang S. Kim, 2009, Journal of chemical theory and computation.

Synthesis, structure, optical properties, antifungal and antibacterial activities of 2-(1-oxo-1H-2,3-dihydroisoindol-2-yl)-3-imidazolyl-L-lactamic acid

H. Yi, Yun Chen, Shuanglian Cai, 2013 .

Interactions of neutral and cationic transition metals with the redox system of hydroquinone and quinone: theoretical characterization of the binding topologies, and implications for the formation of nanomaterials.

Han Myoung Lee, Eun Cheol Lee, Young Cheol Choi, 2006, Chemistry.

Distinctive hydration dynamics around highly coordinated Cu2+/Zn2+-chloride complexes: A molecular dynamics simulation study

H. Yi, Mei Wang, Qing-Wen Zhang, 2020 .

Structures and dynamic hydration of CaSO4 clusters in supersaturated solutions: A molecular dynamics simulation study

H. Yi, Yun Chen, Mei Wang, 2020 .

High-Order Ca(II)-Chloro Complexes in Mixed CaCl2-LiCl Aqueous Solution: Insights from Density Functional Theory and Molecular Dynamics Simulations.

H. Yi, Ying Wang, Ying Wang, 2016, The journal of physical chemistry. A.

Study of interactions of various ionic species with solvents toward the design of receptors

Han Myoung Lee, Mina Park, Hai-Bo Yi, 2006 .

Hydration characteristics of Ca2+ and Mg2+: a density functional theory, polarized continuum model and molecular dynamics investigation

H. Yi, Jiajing Xu, Hui-Ji Li, 2013 .

Enhancing the Anti-Solvatochromic Two-Photon Fluorescence for Cirrhosis Imaging by Forming a Hydrogen-Bond Network.

Xiaobing Zhang, Lin Yuan, H. Yi, 2018, Angewandte Chemie.

High-order Cu(II) chloro-complexes in LiCl brines: Insights from density function theory and molecular dynamics

H. Yi, Jiajing Xu, Hui-Ji Li, 2015 .

Direct contact versus solvent-shared ion pairs in saturated NiCl2 aqueous solution: a DFT, CPMD, and EXAFS investigation.

H. Yi, Fei-Fei Xia, D. Zeng, 2013, The journal of physical chemistry. A.

Structure and spectroscopic study of aqueous Fe(III)-As(V) complexes using UV-Vis, XAS and DFT-TDDFT.

L. Chai, Pin-Jiun Wu, H. Yi, 2017, Chemosphere.

Microscopic insight into precipitation and adsorption of As(V) species by Fe-based materials in aqueous phase.

Mei Wang, Xiaobo Min, H. Yi, 2018, Chemosphere.

Insights into the Structures, Energetics, and Vibrations of Monovalent Cation-(Water)1-6 Clusters †

Han Myoung Lee, Woo Youn Kim, Hai-Bo Yi, 2004 .

Effects of methanol on CaSO4 ion associated species in mixed solutions: Solvation dynamics and hydrogen bond bridging structure

H. Yi, Mei Wang, Qing-Wen Zhang, 2020 .

Structure evolution of mononuclear tungsten and molybdenum species in the protonation process: Insight from FPMD and DFT calculations

H. Yi, D. Zeng, F. Costanzo, 2018 .

Theoretical investigation of charge transfer excitation and charge recombination in acenaphthylene–tetracyanoethylene complex

H. Yi, Xiangyuan Li, Shengyong Yang, 2003 .

Theoretical study of photoinduced electron transfer from tetramethylethylene to tetracyanoethylene

Kwang S. Kim, H. Lee, J. Lee, 2003 .

Pseudorotation-driven dynamical structure of the tropyl radical.

Kwang S. Kim, H. Lee, S. Shin, 2006, The Journal of chemical physics.

The improvement of photocatalytic activity of monolayer g-C3N4via surface charge transfer doping

Jianfan Sun, H. Yi, F. Xia, 2018, RSC advances.

Engineering an NIR rhodol derivative with spirocyclic ring-opening activation for high-contrast photoacoustic imaging† †Electronic supplementary information (ESI) available: Procedures for synthesis, characterization data, and supplementary figures. See DOI: 10.1039/c9sc02764e

Jian-hui Jiang, H. Yi, F. Liu, 2019, Chemical science.

Insight into the roles of two typical ion clusters and their second hydration shells: Implication for the nucleation mechanism in MgSO4 aqueous solution

H. Yi, Mei Wang, Hou-Qin Cai, 2019, Journal of Molecular Liquids.

Microscopic insight into the ion aggregation characteristics in aqueous MgCl2 and MgCl2–LiCl solutions: Implications for Mg2+/Li+ separation

H. Yi, Mei Wang, Hou-Qin Cai, 2019, Journal of Molecular Liquids.

Electric field tunable Li+ selectivity by eliminating Coulomb blockage effect of phosphonic acid-modified graphene nanopores: A molecular simulation study

H. Yi, Qing-Wen Zhang, G. Liao, 2021, Journal of Molecular Liquids.

Multiple Li+ extraction mechanisms of sulfate saline by graphene nanopores: Effects of ion association under electric fields

H. Yi, G. Liao, Shi Zheng, 2022, Journal of Molecular Liquids.

What dictates which ion, I- or Br-, mediates the growth of cubic Pd nanocrystals?

H. Yi, Lin-Nan Zhou, Yong‐Jun Li, 2018, Physical chemistry chemical physics : PCCP.

Hydrates of Cu2+ and CuCl+ in dilute aqueous solution: a density functional theory and polarized continuum model investigation.

H. Yi, Fei-Fei Xia, D. Zeng, 2010, Journal of Physical Chemistry A.

Mechanisms of lithium selection from mixed LiCl-NaCl solution by nanopores: The synergistic effects of nanoconfinement and electric fields

H. Yi, G. Liao, Shi Zheng, 2023, Desalination.

Dissolution nature of cesium fluoride by water molecules.

Mina Park, Kwang S. Kim, S. Min, 2006, The journal of physical chemistry. B.

Synergistic effects of hydration shells and ion association on Li+ selectivity of bivalent cations adsorbed carboxylate graphene nanopore: A molecular simulation study

H. Yi, Qing-Wen Zhang, G. Liao, 2020 .

Enhancing the Anti-Solvatochromic Two-Photon Fluorescence for Cirrhosis Imaging by Forming a Hydrogen-Bond Network.

Lin Yuan, H. Yi, Tianbing Ren, 2018, Angewandte Chemie.