论文著作:
(1) Li J.-Y., Ma R.-T. , Zhen S.-Q., Xia T., Yi H.-B.*, Microscopic insights into the effects of interfacial dynamics and nanoconfinement on characteristics of calcium carbonate clusters within two-dimensional nanochannels, PhysicalChemistryChemicalPhysics, 2025, 27, 3263–3277.
(2) Ma R.-T. , Zhen S.-Q., Liao G., Li J.-Y., Xia T., Li, H.J.*, Yi H.-B.*, Effects of interfacial dynamics and nanoconfinement on the aggregation characteristics of CaSO4 in aqueous solutions inside 2D nanochannels, Surfaces and Interfaces, 2024, 52,104901.
(3)Zhen S.-Q., Liao G., Ma R.-T. , Li J.-Y., Yi H.-B.*, Mechanisms of Mg2+/Li+ separation regulated by ion dynamics near the entrance of 2D nanochannels under applied electric fields, Chemical Engineering Scicence, 2024, 285,119545.
(4)Chen W., Yuan Y., Yi H.-B., Wang F.L.*, Chu X., Jiang J.-H.* Type Ι photodynamic therapy targeting G‐Quadruplex RNA elicits augmented immunity for cancer ablation. Angewwandte Chemie International Edition, 2023, 62, e202300162 .
(5) Liao G.,Yue X.-Y., Zheng S.-Q.; Ma R.-T., Yi H.-B.* Mechanisms of lithium selection from mixed LiCl-NaCl solution by nanopores: The synergistic effects of nanoconfinement and electric fields, Desalination, 2023, 553, 116455.
(6)Liao G.,Yue X.-Y., Zheng S.Q.; Yi H.-B.* Multiple Li+ extraction mechanisms of sulfate saline by graphene nanopores: Effects of ion association under electric fields.Journal of Molecular Liquids, 2022, 355, 118978.
(7) Huang G., LiY.Y., Chen R.,* Xiao Z.H., Du S.Q., Huang Y.C., Xie C., Dong C.L., Yi H.B.*, Wang S.Y.* Electrochemically formed PtFeNi alloy nanoparticles on defective NiFe LDHs with charge transfer for efficient water splitting, Chinese Journal of Catalysis, 2022, 42, 1101–1110.
(8) Yue X.-Y.1, Li Y.-Y.1, Zhang Q.-W., Liao G., Zheng S.Q.; Yi H.-B.* Electric field tunable Li+ selectivity by eliminating Coulomb blockage effect of phosphonic acid-modified graphene nanopores: A molecular simulation study, Journal of Molecular Liquids, 2022, 345, 117802.
(9) Li Q.L., Zhou Y.Y., Chen C., Liu Q.Q., Huo J.*, Yi H.B.* Building CoP/Co-MOF heterostructure in 2D nanosheets for improving electrocatalytic hydrogen evolution over a wide pH range Journal of Electroanalytical Chemistry, 2021, 895, 115514.
(10) Li Y.Y., Yue X.Y., Huang G., Wang M., Zhang Q.-W.,Wang C.-C., Yi H.B.*, Wang S.Y.* Li+ Selectivity of Carboxylate Graphene Nanopores Inspired by Electric Field and Nanoconfinement, Small, 2021, 17, 202006704,
(11) Zou Y.P., Liu T.T., Du Q.J., Li Y.Y., Yi H.B., Zhou X., Li Z.X, Gao L.J., Zhang L., Liang X.* A four-electron Zn-I2 aqueous battery enabled by reversible I-/I2/I+ conversion Nature Communications 2021, 12, 170.
(12) Li H.-J.1, Wang C.-C.1, Wang, M., Zhang Q.-W., Li, Y.-Y., Yi H.-B.*, Chen, Y.* Structures and dynamic hydration of CaSO4 clusters in supersaturated solutions: A molecular dynamics simulation study. Journal of Molecular Liquids, 2021, 324, 115104.
(13) Yue X.-Y.1; Li Y.-Y.1; Zhang Q.-W.; Liao G., Yi H.-B.* Synergistic effects of hydration shells and ion association on Li+ selectivity of bivalent cations adsorbed carboxylate graphene nanopore: A molecular simulation study Journal of Molecular Liquids, 2021, 327,114877.
(14) Li Y.-Y.1, Wang M.1, Wang C.-C., Zhang Q.-W., Yi H.-B.* Distinctive hydration dynamics around highly coordinated Cu2+/Zn2+-chloride complexes: A molecular dynamics simulation study Journal of Molecular Liquids, 2020, 314,113619.
(15) Zhang Q.-W., Wang C.-C., Wang M., Li Y.-Y., Yue X.-Y., Yi H.-B.*, Li H.-J.* Effects of methanol on CaSO4 ion associated species in mixed solutions: Solvation dynamics and hydrogen bond bridging structure, Journal of Molecular Liquids, 2020, 307, 112985.
(16) Li Q.L., Li S., Ajouyed O., Chen C., Zhou Y.Y., Li C.H., Niu S.Y., Yi H.B.*, Huo, J.*, Wang S.Y.* Room temperature plasma enriching oxygen vacancies of WO3 nanoflakes for photoelectrochemical water oxidation. Journal of Alloys and Compounds, 2020, 816, 152610.
(17) Liu F.; Shi X.; Liu X.J.; Wang F.L.*; Yi H.B.; Jiang J.H.* Engineering an NIR rhodol derivative with spirocyclic ring-opening activation for high-contrast photoacoustic imaging. Chemical Science 2019, 10, 9257–9264.
(18) Yan Z.Z.,Liu A.P., Ou Y.C., Li J.M., Yi H.B., Zhang N., Liu H.M., Huang L., Ren J.W., Liu W.D.*, Hu A.X.* Design, synthesis and fungicidal activity evaluation of novel pyrimidinamine derivatives containing phenyl-thiazole/oxazole moiety Bioorganic & Medicinal Chemistry 2019, 27, 3218–3228
(19) Zhang L.F., Zhang J.S., Zheng Z.F., Liao Y.T., Li Z.W., Li S.K., Zhang L., Liu Z.K., Yi H.B., Chen Z.*, Tan W.H. Interaction-transferable graphene-isolated superstable AuCo nanocrystal-enabled eirect cyanide capture, Analytical Chemistry 2019, 91, 8762–8766
(20) Zhang N.,* Konigsberger E., Duan S.Q.,Lin K., Yi H.-B., Zeng D.W.,* Zhao Z.W., Hefter G.* Nature of monomeric molybdenum(VI) cations in acid solutions using theoretical calculations and Raman spectroscopy, Journal of Physical Chemistry B, 2019, 123, 3304–3311.
(21) Luo X.Y., Xue B.B., Feng G.F., Zhang J.H., Lin B., Zeng P., Li H.Y.,Yi H.B., Zhang X.L., Zhu H.Z.*, Nie Z.* Lighting up the native viral RNA genome with a fluorogenic probe for the live-cell visualization of virus infection, Journal of American Chemistry Society 2019, 141, 5182–5191.
(22) Wang C.-C.,Wang M., Cai H.-Q., Zhang Q.-W., Li, Y.-Y., Yi H.-B.* Insight into the roles of two typical ion clusters and their second hydration shells: implication for the nucleation mechanism in MgSO4 aqueous solution. Journal of Molecular Liquids, 2019, 278, 33–42.
(23) Li H.X.; Ma S.; Cai H.Q., Zhou H.H.*, Huang Z.Y., Hou Z.H.*, Wu J.J., Yang W.J., Yi H.B.*, Fu C.P., Kuang Y.F.* Ultra-thin Fe3C nanosheets promote the adsorption and conversion of polysulfides in lithium-sulfur batteries. Energy Storage Materials, 2019, 18, 338–348.
(24) Wang M., Wang C.-C., Cai H.-Q., Li, Y.-Y., Zhang Q.-W., Yi H.-B.* Molecular dynamics simulation study on distinctive hydration characteristics of highly coordinated calcium chloride complexes. Journal of Molecular Liquids, 2019, 274, 261–269.
(25) Cai H.-Q., Li H.-J., Wang M., Wang C.-C., Yi H.-B.* Microscopic insight into ion aggregation characteristics for nucleation in aqueous MgCl2 and MgCl2/LiCl solutions: Implication for Mg2+/Li+ separation. Journal of Molecular Liquids, 2019, 273, 374–382.
(26) Xia F.F.*, Yang F.L., Hu J., Zheng C.Z., Yi H.B.*, Sun J.H. Enhanced the Visible Light Absorption Performance of SnS2 and SnSe2 via Surface Charge Transfer Doping. RSC Advances, 2018, 8, 40464–40470.
(27) Ren T.B., Xu W., Zhang Q.L., Zhang X.X., Wen S.Y., Yi, H.B., Yuan L.*, Zhang X.B. Harvesting hydrogen bond network: enhance the anti-solvatochromic two-photon fluorescence for cirrhosis imaging. Angewwandte Chemie International Edition, 2018, 57, 7473–7477.
(28) Wang Z.H., Wu Y.J., Xue, H.H., Zhou L.N., Geng W.C., Yi H.B.*, Li Y.J.* What dictates who, I- or Br-?, mediates the growth of cubic Pd nanoparticles? Physical Chemistry Chemical Physics, 2018, 20, 10997–11002.
(29) Yan Z.Z., Liu A.P., Huang M.Z., Liu, M.H., Pei H.,Huang L., Yi, H.B., Liu W.D.*, Hu A.X.* Design, synthesis, DFT study and antifungal activity of the derivatives of pyrazolecarboxamide containing thiazole or oxazole ring. European Journal of Medicinal Chemistry, 2018, 149, 170–181.
(30) Zhang N.*, Yi H.B., Zeng D.W.,* Zhao Z.W., Wang W.L. Costanzoe F. Structure evolution of mononuclear tungsten and molybdenum species: Insight from FPMD and DFT calculations. Chemical Physics, 2018, 502, 77–82.
(31) Yang F.L., Xia F..F*, Hu J., Zheng C.Z, Sun J.H., Yi. HB.* The Improvement of photocatalytic activity of monolayer g-C3N4 via surface charge transfer doping. RSC Advances, 2018, 8, 1899–1903.
(32) Yan D., Li H.J., Cai H.Q., Wang M., Wang C.C., Yi H.B.*, Min X.B.* Microscopic insight into precipitation and adsorption of As(V) species by Fe-based materials in aqueous phase. Chemosphere,
2018, 194, 117–124.
(33) Fu W.J., Li B.*, Yang J.Q., Yi H.B., Chai L.Y., Li X.Y. New insights into the chlorination of sulfonamide: Smiles-type rearrangement, desulfation, and product toxicity. Chemical Engineering Journal, 2018, 331, 785–793.
(34) Li H.J., Yan D., Cai H.Q., Yi H.B.*, Min X.B.*, Xia F.F. Insights into water-mediated ion clustering in aqueous CaSO4 solutions: Pre-nucleation cluster characteristics studied by ab initio calculations and molecular dynamics simulations. Physical Chemistry Chemical Physics, 2017, 19, 11390–11403.
(35) Feng G.F., Luo C., Yi H.B., Yuan L., Lin B., Luo X.Y., Hu X.X., Wang H.H., Lei C.Y., Nie Z.,* Yao S.Z. DNA mimics of red fluorescent proteins (RFP) based on G-quadruplex-confined synthetic RFP chromophores. Nucleic Acids Research, 2017, 45, 10380–10392.
(36) Yu W.D., Nie Y.M., Yuan H., Yan J.*, Yi H.B. Synthesis and characterization of a highly stable zinc phenylporphyrin isoxazoline-[60] fullerene dyad: Impact of coordination on the redox and fluorescence properties. Inorganic Chemistry Communications, 2017, 84, 134–137
(37) Chai L.Y., Yang J.Q., Zhang N., Wu P.J., Li Q.Z.*, Wang Q.W., Liu H., Yi H.B. Structure and spectroscopic study of aqueous Fe(III)-As(V) complexes using UV-Vis, XAS and DFT-TDDFT. Chemosphere, 2017, 182, 595–604.
(38) Li W., Li Y., Liu Z.L., Lin B., Yi H.B., Xu F., Nie Z.*, Yao S.Z. Insight into G-quadruplex-hemin DNAzyme/RNAzyme: adjacent adenine as the intramolecular species for remarkable enhancement of enzymatic activity. Nucleic Acids Research, 2016, 44, 7373–7384.
(39) Wang, Y.L., Wang Y., Yi H.B.* High-order Ca(II)-chloro complexes in mixed CaCl2-LiCl aqueous solution: insights from density functional theory and molecular dynamics simulations. Journal of Physical Chemistry A, 2016, 120, 5635–5648.
(40) Zhou J.L.*, Xu Y.H., Jin X.X., Xiao S., Yi H.B., Yan J.* Synthesis and characterization of luminescent zinc complexes containing redox-active1-(2-pyridylazo)-2-acenaphthequinol ligands with nonlinear optical property. Inorganic Chemistry Communications, 2016, 64, 67–70.
(41) Wu J.M., Wang Q.. Zeng L., Chen Y.*, Liu P., Yi H.B.* Synthesis, structure and polymorphism of a novel two-dimensional Cobalt(II) coordination polymer constructed from citrazinate ligand. Chinese Journal of Structural Chemistry, 2016, 35, 93–99.
(42) Dai Q., Xu J.J., Li H.J., Yi H.B.* Ion association characteristics in MgCl2 and CaCl2 aqueous solutions: a density functional theory and molecular dynamics investigation. Molecular Physics, 2015, 113, 3545–3558.
(43) Li H.J., Xu J.J., Yi H.B.* High-order Cu(II) chloro-complexes in LiCl brines: insights from density function theory and molecular dynamics. Geochimica Cosmochimica Acta, 2015, 165, 1–13.
(44) 王莹,易海波*,李会吉,代倩,曹治炜,路洋 盐水溶液中离子与丙氨酸极性基团间的作用对丙氨酸缔合的影响:密度泛函理论与分子动力学模拟.物理化学学报, 2015, 31, 1035-1044.
(45) Chen J.Y., Tang Z.; Qiu R.H.*, He Y.H,. Wang X., Li N.B.; Yi H.B.*, Au C.-T., Yin S.; Xu X.H.* Cesium-Catalyzed Regioselective synthesis of trisubstituted heteroatom alkenes: a new strategy for the preparation of functional alkenes, Organic Letters, 2015, 17, 2162–2165.
(46) Xu J.J., Bai G., Yi H.B.*, Li H.J., Chen Y.* Ionic solvation and association in LiCl aqueous solution: a density functional theory, polarised continuum model and molecular dynamics investigation. Molecular Physics, 2014, 112, 1710–1723.
(47) Xia F.F., Zeng D.W.*, Yi H.B.*, Fang C.H. Direct contact versus solvent-shared ion pairs in saturated NiCl2 aqueous solution: A DFT, CPMD, and EXAFS investigation. Journal of Physical Chemistry A, 2013, 117, 8468–8476.
(48) Bai G., Yi H.B.*, Li H.J., Xu, J.J. Hydration characteristics of Ca2+ and Mg2+: a density functional theory, polarized continuum model and molecular dynamics investigation. Molecular Physics, 2013, 111, 553–568.
(49) Jia T., Zhang W.L., Chen Y.*, Cai S.L., Yi H.B.* Synthesis, structure, optical properties, antifungal and antibacterial activities of 2-(1-oxo-1H-2,3-dihydroisoindol-2-yl) -3-imidazolyl-L-lactamic acid. Journal of Molecular Structure, 2013, 1050, 211–215.
(50) 龙杰义,易海波*,刘星楷,汪易非 基于密度泛函理论计算的多氯联苯毒性的定量结构-性质关系研究,化学学报,2012, 70, 949–960.
(51) Yi H.B.*, Xia F.F., Zhou Q.B., Zeng D.W.* [CuCl3]- and [CuCl4]2- hydrates in concentrated aqueous solution: A density functional theory and ab Initio study. Journal of Physical Chemistry A, 2011, 115, 4416–4426.
(52)Song, X.M., Yu, G., Yi, H,B., Ye, L,Y., Hu, B.N., Phosphate-silicate composite coating formed on AM60 magnesium alloy, Surface Engineering, 2010, 26(5), 371–377.
(53)Zhu, Y.P., Yu, G., Hu, B.N., Lei, X.P., Yi, H,B, Zhang, J. Electrochemical behaviors of the magnesium alloy substrates in various pretreatment solutions, Applied Surface Science, 2010, 256(9), 2988–2944.
(54) Xia F.F., Yi H.B.*, Zeng D.W.* Hydrates of Cu2+ and CuCl+ in dilute aqueous solution: A density functional theory and polarized continuum model investigation. Journal of Physical Chemistry A, 2010, 114, 8406–8416.
(55) Yi H.B.*, Lee H.M.*, Kim K.S.* Interaction of benzene with transition metal cations: Theoretical study of structures, energies, and IR spectra. Journal Chemistry Theory Computation, 2009, 5, 1709–1717.
(56) Xia F.F., Yi H.B.*, Zeng D.W.* Hydrates of copper dichloride in aqueous solution: a density functional theory and polarized continuum model investigation. Journal of Physical Chemistry A, 2009, 113, 14029–14038.
(57) Yi H.B., Diefenbach M., Choi Y.C., Lee E.C., Lee H.M., Hong B.H., Kim K.S.* 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. Chemistry - A European Journal, 2006, 12, 4885–4892.
(58) Yi H.B., Lee H.M., Suh S.B., Shin S.K.*, Kim K.S.* Pseudorotation-driven dynamical structure of the tropyl radical. Journal of Chemical Physics, 2006, 125(16), 164332.
(59) Singh N.J.1, Yi H.B.1, Min S.K., Kim K.S.*, et al. Dissolution nature of cesium fluoride by water molecules. Journal of Physical Chemistry B 2006, 110, 3808–3815.
(60) Singh N.J., Olleta A.C., Kumar A., Park M., Yi H.B., Kim K.S.*, et al. Study of interactions of various ionic species with solvents toward the design of receptors. Theoretical Chemistry Accounts, 2006, 115 (2-3), 127–135.