BAND作为新兴第一性原理计算软件，在材料化学领域具有非常鲜明的特点：

1. 由于BAND中的表面模型为真实的二维模型，因此不再需要人为地添加真空层，也不需要进行偶极矫正，对表面吸附计算的可靠度与效率高于平面波程序。
2. 一维、二维体系计算效率与精度高于平面波程序
3. 擅长成键分析，例如表面成键的键能分析（pEDA）、共价键成键机理研究（NOCV）
4. 分析能带与化学键的关系（Crystal Orbital Overlap Population）
5. 不依赖于赝势，计算元素周期表中所有元素

1. 硒化镉团簇的吸附：一种利用扶手椅石墨烯纳米带增强太阳能转换的新方法,AIP Advances, 2024, 14, 035020, DOI: 10.1063/5.0187458
2. Electronic pathway of the exciplex emitters. Unraveling the emission properties from theoretical calculations, Journal of Photochemistry and Photobiology A: Chemistry, 2024, DOI: 10.1016/j.jphotochem.2024.115547
3. 钯修饰石墨烯电子输运机理的第一性原理研究
4. A DFT study of quantum electronic transport properties of InTeCl, Materials Science in Semiconductor Processing, 2023, DOI: 10.1016/j.mssp.2023.107842
5. Electron Transport Through Octahedral Molybdenum Chalcogenide Clusters in Electrode–Cluster–Electrode Systems, Journal of Structural Chemistry volume 64, pages1525–1531 (2023)
6. 大面积单分子结中Acenes穿隧穿的分子间效应(J. Phys. Chem. C 2020)
7. 分子隧道结量子干涉的原位开关(Angew. Chem. Int. Ed. 2020)

1. 预测V掺杂SiC纳米管电子和磁性能的第一性原理深度学习框架, Microsystem Technologies, 2024, DOI: 10.21203/rs.3.rs-4259943/v1
2. 4d过渡金属在B$_4$C$_3$上吸附的稀磁半导体行为研究, Journal of Magnetism and Magnetic Materials, Available online 12 April 2024, 172045, DOI: 10.1016/j.jmmm.2024.172045
3. GO表面吸附法高效去除污水中有毒偶氮染料, PloS one, 2024, DOI: 10.1371/journal.pone.0299364
4. 机械化学环罗丹化反应结晶中间体的相互作用和反应性, Phys. Chem. Chem. Phys., 2024,26, 2228-2241
5. 从周期DFT计算Ts、At氧化物和羟基化合物与金表面的反应性, Phys. Chem. Chem. Phys., 2024, DOI: 10.1039/D3CP05645G
6. B4C3作为锂离子电池电位电极材料的应用前景, Materials Science in Semiconductor Processing, Volume 176, 15 June 2024, 108320, DOI: 10.1016/j.mssp.2024.108320
7. 铁修饰h-BN对有害气体传感潜力的DFT研究, RSC Adv., 2024, 14, 7040-7051
8. Electronic pathway of the exciplex emitters. Unraveling the emission properties from theoretical calculations, Journal of Photochemistry and Photobiology A: Chemistry, 2024, DOI: 10.1016/j.jphotochem.2024.115547
9. Al2CO双层阳极材料在镁离子电池中的电位解析及对锂离子电池的不适用性, Journal of Alloys and Compounds, 2024, Volume 981, 25 April 2024, 173697, DOI: 10.1016/j.jallcom.2024.173697
10. 钯修饰石墨烯惰性气体传感电子输运机理的第一性原理研究, Opt Quant Electron, 2024, 56, 392, DOI:10.1007/s11082-023-05934-y
11. 锂在双层TiC3中吸附和嵌入的计算, Electrochimica Acta, 2024, DOI: 10.1016/j.electacta.2024.143763

1. 【云南大学刘世熙教授课题组】氮掺杂二硫化钒负载单原子催化剂电催化还原CO2的计算研究, Applied Surface Science, Volume 640, 2023, 158279, DOI: 10.1016/j.apsusc.2023.158279
2. 基于Hilbert–Schmidt独立性准则的ReaxFF重帧化灵敏度分析, J. Chem. Theory Comput. 2023, 19, 9, 2557–2573, DOI: 10.1021/acs.jctc.2c01320
3. 结晶中间体在机械化学环罗丹化反应中的作用——原位X射线粉末衍射和计算, Chemistry a Europe Journal, DOI: 10.1002/chem.202301290
4. 沉积后退火温度作为调节溶胶-凝胶旋涂氧化铝薄膜化学和电子性能的工具, SSRN: https://ssrn.com/abstract=4525238, http://dx.doi.org/10.2139/ssrn.4525238
5. 沉积后退火工艺作为一种缺陷驱动工具，用于调整溶胶-凝胶旋涂氧化铝薄膜的化学和电子性能, Applied Surface Science, Volume 640, 2023, 158293
6. 粉末样品中与顺磁性钴（II）离子直接结合的氯原子的固态35/37Cl NMR检测, Magnetic Resonance in Chemistry, 2023, DOI: 10.1002/mrc.5407
7. 根据周期DFT计算对1族和2族元素（包括元素119和120）在羟基化石英表面上的性质和吸附行为的理论预测, Molecular Physics, 2023, DOI: 10.1080/00268976.2023.2293229
8. 【南方科技大学李隽课题组】固定在MoS2载体上的Fe3和Ru3单团簇催化剂用于CO2的选择性加氢, ACS Catal. 2023, 13, 8413−8422
9. 【国内课题组】基于第一性原理的甲烷离解催化剂的合理设计, Molecular Physics, 2023, DOI: 10.1080/00268976.2023.2288936
10. 功能化碳苯酚作为高容量通用气体吸附剂的从头算研究, Computational Materials Science, 2023, DOI: 10.1016/j.commatsci.2023.112665
11. 过渡金属二硫族化合物——一类重要的层状材料, Layeredness in Materials, 2023, 103–140
12. 硝酸铀酰铷中铷位置的电场梯度和$^{85}$Rb和$^{87}$Rb的四极矩, Chemical Physics, 2023, DOI: 10.1016/j.chemphys.2023.112094
13. Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants, J. Chem. Theory Comput. 2023, DOI: 10.1021/acs.jctc.3c00512
14. B4C3 单层吸附 3d 过渡金属的自旋电子学性能：DFT展望, Journal of Physics and Chemistry of Solids, Available online 9 August 2023, 111599, DOI: 10.1016/j.jpcs.2023.111599
15. Fe:SnO单层电子和磁性能的第一性原理研究，Optical and Quantum Electronics volume 55, Article number: 914 (2023)
16. 用于气体传感应用的工业附属气体在弯曲氧化铝上的吸附, Journal of Molecular Modeling volume 29, Article number: 267 (2023)
17. 无机分子晶体结构缩小的影响——Sb2O3的DFT研究, Materials Science in Semiconductor Processing Volume 166, 1 November 2023, 107729, DOI: 10.1016/j.mssp.2023.107729
18. 4D和5D过渡金属在锑烯上的吸附用于光电子和自旋电子学应用, J MAGN MAGN MATER, DOI: 10.1016/j.jmmm.2023.170968
19. Enhancing ReaxFF for Molecular Dynamics Simulations of Lithium-Ion Batteries: An interactive reparameterization protocol, arxiv.org
20. HF、HCl和H2O在YF3表面的化学键合：第一性原理定量研究, J COMPUT CHEM, 2023, DOI: 10.1002/jcc.27168
21. 三维过渡金属掺杂SnO单层基稀磁半导体的第一性原理研究, Journal of Magnetism and Magnetic Materials, 2023, DOI: 10.1016/j.jmmm.2023.170897
22. 超重7p元素及其化合物在金表面吸附行为的理论研究及其与较轻同系物的比较, Physical Chemistry Chemical Physics, 2023, DOI: 10.1039/D3CP00856H
23. Ternary heterostructures of GO, MoS, and g-C: Synthesis, stability and properties, Results in Surfaces and Interfaces, 2023, DOI: 10.1016/j.rsurfi.2023.100115
24. 具有P，P′-二质子双（2-二苯基膦基苯基）醚的四碘锰酸盐（II）化合物表现出出乎意料的短发光寿命, Journal of Structural Chemistry volume 64, pages398–409 (2023)
25. 镁修饰锑烯储氢材料的DFT展望, Materials Science in Semiconductor Processing, 2023，Volume 161, July 2023, 107471, DOI：10.1016/j.mssp.2023.107471
26. 微波辅助溶胶-凝胶法制备尖晶石型锰铬氧化物纳米粉体的磁介电耦合和电化学性能的改善, Journal of Alloys and Compounds, 2023, DOI: 10.1016/j.jallcom.2023.169909
27. 纳米结构Fe取代NiCo2O4@NiMnCo-LDH三元复合材料作为高性能超级电容器电极材料(Journal of Materials Science 2023)
28. 独角兽、犀牛和化学键(Molecules 2023)
29. 金红石金属氧化物表面CO2吸附模型：CO2催化的意义(Molecules 2023)
30. Fe修饰单层锑的气敏性质的DFT研究(Applied Surface Science 2023)

1. Au修饰的弯折铋铅矿的计算设计及其在湿度气体传感器中的应用(Materials Chemistry and Physics 2022)
2. Manganese(II) Bromide Compound with Diprotonated 1-Hydroxy-2-(pyridin-2-yl)-4,5,6,7-tetrahydrobenzimidazole: Dual Emission and the Effect of Proton Transfers(Inorganics 2022)
3. 【国内课题组】非贵金属单原子催化剂Ni1/MoS2的理论研究：电子结构和电催化CO2还原(Science China Materials 2022)
4. 使用扩展系统的拉曼键模型了解表面增强拉曼散射的化学增强(J. Chem. Phys. 2022)
5. 钽氧化物从三维降尺度到零维(Materials Science in Semiconductor Processing 2022)
6. Mn掺杂SnO单层膜磁性和Mn晶场分裂能级的密度泛函理论研究(Journal of Superconductivity and Novel Magnetism 2022)
7. 【国内课题组】Sr掺杂钙钛矿型CaFeO3氧载体的化学链燃烧特性和动力学行为：理论和实验研究(CAN J CHEM ENG 2022)
8. 【国内课题组】石墨烯/SiO2复合材料界面相互作用的DFT模拟(MAT SCI SEMICON PROC 2022)
9. Charge Density and Density of States (DOS) of Monoclinic ZrO2 Using Meta-GGA DFT Functional(Journal of Nano- and Electronic Physics 2022)
10. α-Al2O3的电子结构性质(Journal of Nano- and Electronic Physics 2022)
11. 用能量分解分析揭示表面Ullmann反应中间体的成键特征(J Comput Chem. 2022)
12. 【国内课题组】石墨烯负载三原子单簇催化剂的计算预测(CCS Chemistry 2022)
13. 银修饰铋烯气敏性能及湿度效应的DFT研究(Materials Science in Semiconductor Processing 2022)
14. Doped TiO2 slabs for water splitting: a DFT study(Zeitschrift für Naturforschung A 2022)
15. 多层陶瓷电容器用X8R钙钛矿型钛酸钡的介电和铁电性能(Journal of Materials Science: Materials in Electronics 2022)
16. 层状碳化硅作为锂离子电池负极的第一性原理研究(International Journal of Quantum Chemistry 2022)
17. First-Principles Study of Antiferromagnetic Superexchange Interactions Between TiAl-VN Complexes in AlN(Journal of Superconductivity and Novel Magnetism 2022)

1. 层状碳化硅：一种新型锂离子电池负极材料(New Journal of Chemistry 2021)
2. 工程化多层MgO/Ag/MgO光电阴极中观察到的非理想行为的探索(Journal of Vacuum Science & Technology A 2021)
3. Surface functionalization with nonalternant aromatic compounds: a Computational study of azulene and naphthalene on Si(Journal of Physics: Condensed Matter 2021)
4. Electrochemical characterization of and theoretical insight into a series of 2D MOFs, [M(bipy)(C4O4)(H2O)2]·3H2O (M = Mn (1), Fe (2), Co (3) and Zn (4)), for chemical sensing applications(RSC Adv. 2021)
5. 五氧化二钽分层的导电性(Materials Science and Engineering: B)
6. 锂在双层屈曲硼酚中的插层：第一性原理展望(Journal of The Electrochemical Society 2021)
7. Computational insights of alkali metal (Li / Na / K) atom decorated buckled bismuthene for hydrogen storage(International Journal of Hydrogen Energy 2021)
8. 卡普加龙内的菱铁矿(. Naturforsch. 2021)
9. 【国内课题组】具有优异循环性能的锂离子电池负极：双层β-铋(Electrochimica Acta 2021)
10. 纳米晶尖晶石锰铁氧体MnFe2O4的合成、电子结构及其磁热疗应用评价《Functional Properties of Advanced Engineering Materials and Biomolecules 》
11. 使用DFT与固态NMR探测含氮石墨碳中的原子环境(J. Phys. Chem. C 2021)
12. 过渡金属掺杂SiC膜的碘吸附：基于DFT的化学键分析(J. Electron. Mater. 2021)
13. A DFT study of bismuthene as anode material for alkali-metal (Li/Na/K)-ion batteries(Materials Science and Engineering: B 2021)
14. 10K下冰中质子空穴转移传递电子：表面OH自由基的作用(J. Phys. Chem. Lett. 2021)

1. 射频磁控溅射沉积羟基磷灰石和含硅羟基磷灰石涂层的从头计算和划痕试验研究(Surfaces and Interfaces 2020)
2. 杂环芳烃对吡嗪在Ge（100）-2×1表面吸附的影响(J. Phys. Chem. C 2020)
3. 拓扑型稀土六硼化物f轨道相关带拓扑的第一性原理研究(International Journal of Quantum Chemistry 2020)
4. 【国内课题组】化学环化过程中C1系列分子与NiO氧载体表面的内在相互作用(中国化学工程学报 2020)
5. 直接连接金属卟啉：对生物启发材料的探索(materials advances 2020)
6. 【国内课题组】负载型离子液体相（SILP）金基催化剂上乙炔氢氯化反应：氯化氢化学活化对阳离子金的稳定作用及其机理(催化学报 2020)
7. 【国内课题组】不饱和纳米多孔石墨烯气体吸附(Mol. Simulat. 2020)
8. Chemisorption and Physisorption at the Metal/Organic Interface: Bond Energies of Naphthalene and Azulene on Coinage Metal Surfaces(. Phys. Chem. C 2020)

1. Experimental, theoretical, and surface study for corrosion inhibition of mild steel in 1 M HCl by using synthetic anti-biotic derivatives (Ionics, 2019)
2. Evaluation and modeling of the surface characteristics of troilite (FeS) (Applied Surface Science 2019)
3. Prediction of Superconductivity in Porous, Covalent Triazine Frameworks, ACS Materials Letters (2019)
4. Unconventional Thermally Activated Indirect to Direct Radiative Recombination of Electrons and Holes in Tin Disulfide Two-Dimensional van der Waals Material, J. Phys. Chem. C (2019)
5. Strong Variation of Electronic Properties of MoS2 and WS2 Nanotubes in the Presence of External Electric Fields, J. Phys. Chem. C, 123, 6, 3892-3899 (2019)

1. Antibacterial activity of $Mg_{1-x}Ni_xO$(x=0.5) nano-solid solution; experimental and computational approach (Journal of Molecular Structure 2019)
2. Reactivity of Superheavy Elements Cn, Nh, and Fl and Their Lighter Homologues Hg, Tl, and Pb, Respectively, with a Gold Surface from Periodic DFT Calculations (Inorg. Chem. 2018)
3. Electron transport in MoWSeS monolayers in the presence of an external electric field(Physical Chemistry Chemical Physics 2014)