电化学教学的重难点之一，是使学生理解抽象的电化学界面现象。通过经典密度泛函理论(CDFT)计算，可以得到电化学界面上的离子密度分布。课堂上借助CDFT，将电化学界面快速、直观地展示出来，可以帮助学生理解电化学过程机理，并探索其在化学电源、增强采油等前沿领域的应用，有助于大幅度提高教学质量和激发学生的学习兴趣。

采用2种密度泛函方法对C₆S₆Li₆储氢性能进行了理论研究。C₆S₆Li₆动力学稳定，最多可吸附38个H₂分子，储氢密度可达20.213%。C₆S₆Li₆(H₂)₃₈的平均吸附能接近温和条件下可逆吸附氢气的标准(0.1~0.8 eV)。各种波函数分析表明，C₆S₆Li₆中Li的2s→2p电子跃迁和各带电原子的电场极化共同主导了C₆S₆Li₆对H₂的范德瓦耳斯作用。热化学计算表明，在77 K下，压力为0.1、2.5、5.0 MPa时，C₆S₆Li₆分别自发吸附6、32、38个H₂分子，并且在298.15 K能够完全释放，可逆储氢密度分别为3.846%、17.582%和20.213%。原子密度矩阵传播动力学模拟表明，C₆S₆Li₆(H₂)₃₈中被吸附的H₂分子大多可以在室温下脱附，并且母体结构保持稳定，不会坍塌。二聚体(C₆S₆Li₆)₂能够吸附53个H₂分子，储氢密度为15.014%，也适合在温和条件下可逆储氢。

Three new copper(Ⅱ) complexes 1-3 of Schiff base ligands HL¹ (2-hydroxybenzaldehyde2-(2-oxo-1, 2-diphenylethylidene)hydrazone), HL² (4-hydroxybenzaldehyde2-(2-oxo-1, 2-diphenylethylidene)hydrazone) and L³ (2-methoxybenzaldehyde2-(2-oxo-1, 2-diphenylethylidene)hydrazone) were synthesized from methanolic medium. The complexes were characterized by elemental analyses, spectroscopic methods, magnetic susceptibility measurements, and density functional theory (DFT) studies. The synthesized ligands were characterized structurally by single-crystal X-ray diffraction studies. The optimized structure of the complexes was ascertained by DFT studies. The DNA binding ability of the complexes with calf thymus DNA (CT-DNA) was studied by UV-Vis absorption and fluorescence emission spectral studies. Absorption spectral studies revealed a hyperchromic effect and suggested the possible mode of interaction with CT-DNA. The competitive binding studies using ethidium bromide (EB) show that the complexes can replace DNA from DNA-EB adduct and suggests that the complexes probably bind to CT-DNA in intercalative mode. In vitro antibacterial activity of the complexes against Gram-negative bacteria Klebsiella pneumoniae (K. pneumoniae), Escherichia coli(E. coli), and Shigella boydii (S. boydii), and gram-positive bacteria Staphylococcus aureus (S. aureus) exhibited an appreciable antibacterial activity of complex 2 against K. pneumoniae and S. boydii, but complexes 1 and 3 did not show any significant antibacterial activity.

采用密度泛函理论构建了不同卤族轴向配位原子修饰的碳载Fe-N₄位点(Fe原子与同一水平面的4个N原子配位成键)模型(Fe-N₄-F/C、Fe-N₄-Cl/C和Fe-N₄-Br/C)，通过计算上述模型的态密度、Mulliken电荷、氧还原中间体吸附能以及氧还原自由能，深入研究卤族轴向配位原子对Fe中心电子结构和吸附行为的调控机理，明确不同卤族轴向原子与Fe-N₄位点氧还原活性之间的构效关系。计算结果发现，引入Br作为轴向配位原子可以有效优化Fe原子的电子结构，从而适当降低Fe中心对OH*中间体的吸附强度，促进OH*解吸反应顺利进行。与Fe-N₄/C模型相比，Fe-N₄-Br/C模型具有更低的决速步骤(即OH*解吸)反应能垒。因此预测卤族轴向配位原子修饰策略能够改善Fe-N₄位点的氧还原本征催化活性。

We have examined the theoretical implications of combining two main and three auxiliary ligands to form several Ir(Ⅲ) complexes featuring a transition metal as their core atom to identify some appropriate organic light-emitting diode (OLED) materials. By utilizing electronic structure, frontier molecular orbitals, minimum single-line absorption, triplet excited states, and emission spectral data derived from the density functional theory, the usefulness of these Ir(Ⅲ) complexes, including (piq)₂Ir(acac), (piq)₂Ir(tmd), (piq)₂Ir(tpip), (fpiq)₂Ir(acac), (fpiq)₂Ir(tmd), and (fpiq)₂Ir(tpip), in OLEDs was examined, where piq=1-phenylisoquinoline, fpiq=1-(4-fluorophenyl) isoquinoline, acac=(3Z)-4-hydroxypent-3-en-2-one, tmd=(4Z)-5-hydroxy-2, 2, 6, 6-tetramethylhept-4-en-3-one, and tpip=tetraphenylimido-diphosphonate. These complexes all have low-efficiency roll-off properties, especially (fpiq)₂Ir(tpip). Some researchers have successfully synthesized complexes extremely similar to (piq)₂Ir(acac) through the Suzuki-Miyaura coupling reaction.