| 两侧同时换到之前的修订记录前一修订版后一修订版 | 前一修订版 |
| adf:bondanalysis [2020/08/01 12:00] – [其他] liu.jun | adf:bondanalysis [2024/04/13 22:53] (当前版本) – [2024] liu.jun |
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| ======化学成键分析/配位化学[目录]====== | [[adf:publishedpapers|上级目录]] |
| * [[http://www.fermitech.com.cn/ams/ams_application/adfhighlight-201907|修正氢键的次静电相互作用模型（JACS 2019）]] | ======配合物/分子间相互作用/化学键分析[目录]====== |
| * [[https://www.scm.com/highlights/activating-bonds-rational-design-of-iron-based-catalysts-for-cross-coupling/|键的活化：交叉偶联剂铁基催化剂的合理设计(2019)]] | - 【香港大学支志明教授课题组】多核d$^{10}$金属团簇中的各向异性金属-金属泡利排斥，J. Phys. Chem. Lett. 2024, 15, XXX, [[https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.3c03434#|2193–2201]] |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-075|钙锶钡也遵守18电子规则(Science, 2018)]] | - [[https://www.fermitech.com.cn/news/adfhighlight202399|10-和14-价电子三键体系：由dδ4环区分的等电子族]], Inorg. Chem. 2023, 62, 51, 21083–21090 |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-073|两个莫比乌斯共轭纳米环组成的可分离环烷(Nature Comm.，2018)]] | - 【国内课题组】ThN中不寻常的氮四重键, Nature Communications, 2023, [[https://www.nature.com/articles/s41467-023-43208-z|volume 14, Article number: 7677]] |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-080|通过对扩展系统的能量分解分析，推导分子、表面和固体的成键概念（WIREs Comput. Mol. Sci., 2018）]] | - 【国内课题组】全金属富勒烯：[K@Au$_{12}$Sb$_{20}$]$^{5−}$, **SCIENCE**, 2023, [[https://www.science.org/doi/abs/10.1126/science.adj6491|Vol 382, Issue 6672, pp. 840-843]] |
| * [[http://www.fermitech.com.cn/adf/adf_application/highlight-076|硅表面醚吸附－计算表面化学与分子计算化学共同点的最佳案例（Angew. Chem. Int. Ed., 2017）]] | - 【南京工业大学杨晓宁教授课题组】[[https://www.fermitech.com.cn/ams/ams_application/bandhighlight200303/|氮氧共修饰碳纳米管结构稳定性和氮氧化物吸附的DFT模拟]], Surfaces and Interfaces, 2023, DOI: 10.1016/j.surfin.2023.103498 |
| * [[http://www.fermitech.com.cn/adf/highlight-063|沸石中八配位卤素(Proc. Nat. Acad. Sci., 2017)]] | - 有机金属化合物中集体相互作用对金属-配体键的增强作用, [[https://www.nature.com/articles/s41467-023-39498-y|Nat. Comm., 2023, 14, Article number: 3872, DOI: 10.1038/s41467-023-39498-y]] |
| * [[http://www.fermitech.com.cn/adf-highlight-018|使用ETS－NOCV研究MAO表面活化、成键相互作用(ACS Catal., 2015)]] | - 【国内课题组】镧系元素中Am(VI)多酸盐的超滤分离, [[https://www.fermitech.com.cn/ams/ams_application/adfhighlight04|Nature, 2023, 616, pages482–487]] |
| * [[http://www.fermitech.com.cn/adf-highlight-010|金-炔基化合物中的金-碳成键(2013)]] | - [[https://onlinelibrary.wiley.com/doi/10.1002/anie.202205618|【国内课题组】游离金属膦：电子和空间可调的极富电子磷超碱(Angew. Chem. Int. Ed.，2022)]] |
| * [[http://www.fermitech.com.cn/adf/highlight-028|双金属纳米团簇的原子精度表征（JACS，2013)]] | - [[https://pubs.rsc.org/en/content/articlelanding/2022/tc/d2tc01216b/unauth#fn1|掺杂PEDOT的单晶低聚物模型中的带填充效应：3,4-亚乙基二氧噻吩（EDOT）二聚体与无限硫酸（氢）根阴离子链形成盐(J MATER CHEM C 2022)]] |
| * [[http://www.fermitech.com.cn/adf/highlight-051|十二个单电子配体钼配合物(Angew. Chem. Int. Ed.，2008)]] | - [[https://www.fermitech.com.cn/ams/ams_application/adfhighlight202112|【国内课题组】锎(Cf)配合物的分离、表征与理论研究(Nature 2021)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/jacsau.1c00272|【国内课题组】电荷效应意外增强π-堆叠键合(JACS Au 2021)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/jacsau.0c00104|四吡啶抗癌Au(Ⅲ)配合物中的滚动环金属化与氮配位：对蛋白质相互作用和毒性的影响(JACS Au 2021)]] |
| | - [[https://www.nature.com/articles/s41586-020-2479-2|压缩吡咯烷二硫代氨基甲酸锔提高共价性(Nature. 2020)]] |
| | - [[http://www.fermitech.com.cn/ams/ams_application/adfhighlight-201907|修正氢键的次静电相互作用模型（JACS 2019）]] |
| | - [[https://www.scm.com/highlights/activating-bonds-rational-design-of-iron-based-catalysts-for-cross-coupling/|键的活化：交叉偶联剂铁基催化剂的合理设计(2019)]] |
| | - [[http://www.fermitech.com.cn/adf/adf_application/highlight-075|【国内课题组】钙锶钡也遵守18电子规则(Science, 2018)]] |
| | - [[http://www.fermitech.com.cn/adf/adf_application/highlight-073|【国内课题组】两个莫比乌斯共轭纳米环组成的可分离环烷(Nature Comm.，2018)]] |
| | - [[http://www.fermitech.com.cn/adf/adf_application/highlight-080|通过对扩展系统的能量分解分析，推导分子、表面和固体的成键概念（WIREs Comput. Mol. Sci., 2018）]] |
| | - [[http://www.fermitech.com.cn/adf/adf_application/highlight-076|硅表面醚吸附－计算表面化学与分子计算化学共同点的最佳案例（Angew. Chem. Int. Ed., 2017）]] |
| | - [[http://www.fermitech.com.cn/adf/highlight-063|沸石中八配位卤素(Proc. Nat. Acad. Sci., 2017)]] |
| | - [[http://www.fermitech.com.cn/adf-highlight-018|使用ETS－NOCV研究MAO表面活化、成键相互作用(ACS Catal., 2015)]] |
| | - [[http://www.fermitech.com.cn/adf-highlight-010|【国内课题组】金-炔基化合物中的金-碳成键(2013)]] |
| | - [[http://www.fermitech.com.cn/adf/highlight-028|双金属纳米团簇的原子精度表征（JACS，2013)]] |
| | - [[http://www.fermitech.com.cn/adf/highlight-051|十二个单电子配体钼配合物(Angew. Chem. Int. Ed.，2008)]] |
| |
| =====其他===== | =====其他===== |
| * [[https://www.tandfonline.com/doi/abs/10.1080/00958972.2020.1796987|基于吡唑和3,5-二甲基吡唑配体的两种新的同双核锌（II）配合物的合成、表征及DFT研究(J. Coord. Chem. 2020)]] | ====2024==== |
| * [[https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01821j|形成分子三角与客体，背后的驱动力是什么？从量子化学的视角研究主客体相互作用(Phys. Chem. Chem. Phys. 2020)]] | - 磷酸盐、氧化膦和磷酰胺配体与Th(IV)的相互作用, Results in Chemistry, Available online 11 April 2024, 101498, DOI: [[https://www.sciencedirect.com/science/article/pii/S2211715624001942|10.1016/j.rechem.2024.101498]] |
| * [[https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02118k|Rh，Ir，Mt的羰基化合物：电子结构，键合与不稳定性(PCCP 2020)]] | - 微溶剂化苯甲腈与水/氨配合物在冰粒形成附近的光化学, Chemical Physics, 2024, 112293, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0301010424001228|10.1016/j.chemphys.2024.112293]] |
| * [[https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00378|平面、三价和中性铋中心的高路易斯酸度(Organometallics 2020)]] | - KNiF3模型化合物的化学键合、10Dq参数和超交换, ChemPhyChem, 2024, DOI: [[https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202400006|10.1002/cphc.202400006]] |
| * [[https://iopscience.iop.org/article/10.1149/2162-8777/ab9e18/pdf|环收缩对镍四吡咯配合物电子结构的影响：腐蚀与卟啉 (ECS Journal of Solid State Science and Technology 2020)]] | - 通用的三元金属螯合剂TMACH-1,2-HOPO的络合、溶液热力学、光谱DFT研究, J Incl Phenom Macrocycl Chem, 2024, DOI: [[https://link.springer.com/article/10.1007/s10847-024-01221-9|10.1007/s10847-024-01221-9]] |
| * [[https://link.springer.com/article/10.1007/s00214-020-02628-6|N-杂环卡宾单金属配合物的配位偏好与电子结构：σ键与π键相互作用的DFT研究(Theor Chem Acc, 2020)]] | - 有机金属锡单硫族化合物[SnX(X=O、S、Se和Te)]作为羰基化合物的替代配体：DFT研究, Computational and Theoretical Chemistry, Volume 1233, March 2024, 114514, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S2210271X24000537|10.1016/j.comptc.2024.114514]] |
| | - 全碳氢化合物配位的超原子金/铝簇合物, Inorg. Chem., 2024, DOI: [[https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.3c03790|10.1021/acs.inorgchem.3c03790]] |
| | - EDA-NOCV分析揭示金属-芳基配合物的成键场景, Organometallics, 2024, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.organomet.3c00406|10.1021/acs.organomet.3c00406]] |
| | - 环烷基（氨基）卡宾诱导磷酸镓重排反应, [[https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/ejic.202300622|Eur. J. Inorg. Chem. 2024, e202300622]] |
| | - In Vitro and In Silico Studies on Benzimidazole-Based Compounds, ChemistrySelect, 2024, DOI:[[https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202304347|10.1002/slct.202304347]] |
| | ====2023==== |
| | - 碱基衍生的氢键大环的协同作用, Eur. J. Org. Chem. 2023, e202301164, DOI: [[https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/ejoc.202301164|10.1002/ejoc.202301164]] |
| | - [Fe(CO)$_4$(GeX)]分子与电子结构研究, Chemical Physics Impact, 2023, DOI: [[https://www.sciencedirect.com/science/article/pii/S2667022423002542|10.1016/j.chphi.2023.100415]] |
| | - 碱土金属在亚胺催化加氢反应中的作用, Polyhedron, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0277538723004734|10.1016/j.poly.2023.116751]] |
| | - 【国内课题组】N-杂环卡宾配体保护的Ag29簇合物的理论研究, Chemical Physics Letters, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0009261423006656|10.1016/j.cplett.2023.140960]] |
| | - 非无害π连接子对氢键大环的协同作用, [[https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/ceur.202300036|ChemistryEurope, 2023, e20230003]] |
| | - [M(η$^2$-P$_4$)$_2$]$^+$ (M = Cu, Ag, Au) and [P(P4)$_2$]$^+$中的对偶球面芳香性，通过DFT计算评估P4聚集体的结合性质和球形芳香特性, Inorganic Chemistry Communications, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S1387700323012923|10.1016/j.inoche.2023.111680]] |
| | - 四面体和三角平面环境中的经典金羰基配合物, Chemistry–A European Journal, 2023, DOI: [[https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202303339|10.1002/chem.202303339]] |
| | - X12Y12（X=Al，B和Y=N，P）纳米笼作为Ala、Val、Arg和Asp氨基酸的有效传感器的治疗潜力, Journal of Molecular Structure, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0022286023020057|10.1016/j.molstruc.2023.136915]] |
| | - 三分叉氢键的蓝移：Tetrel键和空间排斥之间的权衡, ChemPhyChem, 2023, DOI: [[https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202300480|10.1002/cphc.202300480]] |
| | - 【国内课题组】2Ch-2N硫族键稳定的二聚阳离子-阳离子聚集体：晶体学和理论证据, Chemical Physics, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0301010423002951|10.1016/j.chemphys.2023.112113]] |
| | - FOX-7中{O，N}=X…M={Ti，Zr，Hf}相互作用对单键NO2触发键灵敏度的影响：基于QTAIM/EDA-NOCV分析的方法, Journal of Molecular Graphics and Modelling, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S1093326323002437|10.1016/j.jmgm.2023.108645]] |
| | - 利用溶液$^{13}$C NMR 光谱定量铀酰-芳基络合物中的锕-碳键共价性, Inorg. Chem. 2023, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.3c02440|10.1021/acs.inorgchem.3c02440]] |
| | - 碱金属-硫醚、硒醚和碲醚相互作用的合成、结构、光谱和计算研究, Inorg. Chem. 2023, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.3c02719|10.1021/acs.inorgchem.3c02719]] |
| | - 【国内课题组】稀土金属配合物催化苯乙烯聚合中添加剂对立体选择性影响的DFT研究, New Journal of Chemistry, 2023, DOI: [[https://pubs.rsc.org/en/content/articlelanding/2023/nj/d3nj02625f/unauth|10.1039/D3NJ02625F]] |
| | - 碳氢化合物（C8–C12）在多孔金属空穴中的分离M-PPX(M=Cu，Ag，Au)的计算研究, Results in Physics, 2023, DOI: [[https://www.sciencedirect.com/science/article/pii/S2211379723008094|10.1016/j.rinp.2023.107016]] |
| | - 【国内课题组】Metal-metal bonds in Zintl clusters: Synthesis, structure and bonding in [Fe2Sn4Bi8]3– and [Cr2Sb12]3–, Chinese Chemical Letters, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S1001841723008173|10.1016/j.cclet.2023.109048]] |
| | - π-hole driven N⋅⋅⋅O/N⋅⋅⋅π Pnicogen and C⋅⋅⋅O Tetrel Bonding inNitromethane-Carbonyl Dimers: Comprehensive Study using Matrix Isolation Infrared Spectroscopy and Quantum Chemical Computations, ChemistrySelect, 2023, DOI: [[https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202302817|10.1002/slct.202302817]] |
| | - Donor-acceptor electron transfers and bonding performance of cyclopentadienyl and cyclo-P5 middle decks in (CpFeE5)ML3 and (CpFeE5)FeCb (E5 = Cp, P5 and ML3 = Cr(CO)3, Mo(CO)3, CrBz, MnCp, MoBz) triple-decker complexes: Bonding and Energy decomposition analysis, Polyhedron, [[https://www.sciencedirect.com/science/article/abs/pii/S027753872300308X|Available online 9 August 2023, 116586, DOI: 10.1016/j.poly.2023.116586]] |
| | - 环丙烷衍生物中开壳键与闭壳键的相互作用：EDA-NOCV分析, Journal of Computational Chemistry, 2023, DOI: [[https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27190|10.1002/jcc.27190]] |
| | - 无机分子晶体Sb2O3结构缩小的影响——基于DFT的pEDA-NOCV研究, [[https://www.sciencedirect.com/science/article/abs/pii/S1369800123004225|Materials Science in Semiconductor Processing |
| | Volume 166, 1 November 2023, 107729, DOI: 10.1016/j.mssp.2023.107729]] |
| | - 【四川大学苏志珊胡常伟课题组】Theoretical Study on Cooperation Catalysis of Chiral Guanidine/ Copper(I) in Asymmetric Azide–Alkyne Cycloaddition/[2 + 2] Cascade Reaction, J. Org. Chem. 2023, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.joc.3c00758|10.1021/acs.joc.3c00758]] |
| | - 探索阴离子-π相互作用的性质：π受体与氟或氧离子的配合物与卤化物的缔合物的比较，J. Phys. Chem. A 2023，DOI：[[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.3c02704|10.1021/acs.jpca.3c02704]] |
| | - 结构特征和相互作用能影响下的沥青质聚集：量子力学和分子动力学方法的结合, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2023, DOI: [[https://www.sciencedirect.com/science/article/abs/pii/S0927775723007446|10.1016/j.colsurfa.2023.131660]] |
| | - 俘获效应的起源：孤立对屏蔽自由基, ChemistryEurope, 2023, e202300006, DOI: [[https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/ceur.202300006|doi.org/10.1002/ceur.202300006]] |
| | - 如何深入了解镧系元素系统的光学性质：从配体到配合物的计算, Pure and Applied Chemistry, 2023, DOI: [[https://doi.org/10.1515/pac-2023-0118|10.1515/pac-2023-0118]] |
| | - 约束和外部机械力对双原子分子中键断裂的影响, Molecular Physics, 2023, DOI: [[https://doi.org/10.1080/00268976.2023.2200555|10.1080/00268976.2023.2200555]] |
| | - 早期锕系化学中d和f轨道的相互作用：高自旋与低自旋, Inorganica Chimica Acta, 2023, DOI: [[https://doi.org/10.1016/j.ica.2023.121527|10.1016/j.ica.2023.121527]] |
| | - 银基配位聚合物与姜黄素的偶联：无机聚合物共晶的一个新案例, Cryst. Growth Des. 2023, DOI: [[https://doi.org/10.1021/acs.cgd.3c00042 |
| | |10.1021/acs.cgd.3c00042]] |
| | - 螯合反应中重要原子的局部反应性描述符提供了对其沿反应路径的全局变体的深入了解, International Journal of Quantum Chemistry, 2023, DOI: [[https://doi.org/10.1002/qua.27129|10.1002/qua.27129]] |
| | - Influencing Bonding Interactions of the Neptunyl (V, VI) Cations with Electron-Donating and -Withdrawing Groups, Inorg. Chem. 2023, DOI: [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c04538|10.1021/acs.inorgchem.2c04538]] |
| | - 基于DFT的分子间相互作用能量分解分析方法的评估, J. Chem. Phys., 2023, DOI: 10.1063/5.0140912 |
| | - $P_8$同素异形体和$(CH)_8$类似物的芳香性：它们的40价电子的意义？ Phys. Chem. Chem. Phys., 2023, DOI:10.1039/D3CP00147D |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0022328X23000566|18碳原子环-锌超三明治配合物（C18-Zn-C18）的结构、稳定性与性质(Journal of Organometallic Chemistry 2023)]] |
| | - [[https://link.springer.com/article/10.1007/s12039-022-02126-1|[Fe(CO)4(SiX)] (X = O,S,Se,Te)的DFT电子结构分析(J CHEM SCI 2023)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S2210271X23000531|同极性乙硼烷及其衍生物中桥氢键的配置(COMPUT THEOR CHEM 2023)]] |
| | - [[https://pubs.rsc.org/en/content/articlepdf/2023/fd/d3fd00023k|基于底物描述符的笼式催化加氢甲酰化反应区域选择性预测和理解方法(Faraday Discuss. 2023)]] |
| | - [[https://link.springer.com/article/10.1007/s11696-023-02695-6|环己烷连接的三羟基喹啉柔性三极螯合剂及其配合物的光谱和成键的计算和实验研究(Chemical Papers 2023)]] |
| | - [[https://pubs.rsc.org/en/content/articlelanding/2023/nj/d2nj05969j/unauth|通过分子内氢键增强卤键的阴离子识别-计算研究(New Journal of Chemistry 2023)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0020169323000257|分子马达中配位氮化合物金属键的性质：用相对论DFT评价NHC-M吡嗪键(M=Cu,Ag,Au)(Inorganica Chimica Acta 2023)]] |
| | - [[https://doi.org/10.1039/D2CP04127H|基于环辛四烯配体M12（η8-C8H8）2M22（M1=Na，K和M2=Ca，Mg）的新型电夹心配合物的理论研究(Phy. Chem. Chem. Phy. 2023)]] |
| | - [[https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202200767|增强σ-施主配体稳定硼硼多键的研究(European Journal of Inorganic chemistry 2023)]] |
| | ====2022==== |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c02358|配体数量和点群对Co2+水系配合物电子结构的影响(Inorg. Chem. 2022)]] |
| | - [[https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202204009|Structure and Electronic Properties of Metalloboranes with General Formula Cp*3(μ-H)M3B8H8 (M=Cr, Mo and W): The Effect of the Size of the Metal(ChemistrySelect 2022)]] |
| | - [[https://www.sciencedirect.com/science/article/pii/S2211715622004428|分子间氢键对二苯二甲苯胺、双酚A（BPA）和甲醛反应的影响(Results in Chemistry 2022)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.2c03713|炔烃插入Cu–Al和Au–Al键的机理研究：货币金属化学的范式转变(Inorg. Chem. 2022)]] |
| | - [[https://doi.org/10.1007/s10876-022-02389-1|不饱和三核金属羰基在[M3(2,3‑bpp)(CO)10](M=Ru，Os)形成中的作用：DFT稳定性分析和电子结构(J CLUST SCI 2022)]] |
| | - [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/asia.202201010|理解碱阳离子和卤素阴离子对超分子堆中环状氢键玫瑰花结协同作用的影响(Chemistry - An Asian Journal 2022)]] |
| | - [[https://www.sciencedirect.com/science/article/pii/S0169136822005042|【国内课题组】煤中钨的原子化学环境：锗矿床演化的意义(Ore Geology Reviews 2022)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.organomet.2c00384|有机铈(III)配合物Ce–Aryl σ键的合成、电化学和计算研究(Organometallics 2022)]] |
| | - [[https://pubs.rsc.org/en/content/articlehtml/2022/cp/d2cp03744k|Interplay of unique N...π pnicogen and H...π/H...O hydrogen bonding interactions in the heterodimers of nitromethane with acetylene and benzene as π-electron donors: Experimental characterization at low temperatures under isolated conditions with computational corroboration(Phys. Chem. Chem. Phys. 2022)]] |
| | - [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/ntls.20220039|The abnormally long and weak methylidyne C–H bond(Natural Sciences 2022)]] |
| | - [[https://pubs.rsc.org/en/content/articlepdf/2022/qi/d2qi01941h|N-杂环卡宾配合物向金表面的可调转移(Inorg. Chem. Front. 2022)]] |
| | - [[https://pubs.rsc.org/en/content/articlelanding/2022/cc/d2cc04700d/unauth|(Flu)-(CH2)2-(NHC)-CH2-(NHC)-(CH2)2-(Flu)]2−: an ‘all-organic’ hybrid and flexible ligand that enwraps a Ca2+ pseudo-tetrahedrally(Chem Comm. 2022)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S1093326322002200|Theoretical investigation of the effect of interactions on the sensitivity of energetic N-nitro compounds(J MOL GRAPH MODEL 2022)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c04517|Probing Intermolecular H-Bonding Interactions in Cyanuric Acid Networks: Quenching of the N K-Edge Sigma Resonances(J. Phys. Chem. A 2022)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c05468|Expanding the Knowledge of the Selective-Sensing Mechanism of Nitro Compounds by Luminescent Terbium Metal–Organic Frameworks through Multiconfigurational ab Initio Calculations(J. Phys. Chem. A 2022)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c04635|POCl3-丙酮异二聚体中独特的分散诱导的Tetrel键与协同σ-空穴诱导的Pnicogen键：低温下的实验证实(J. Phys. Chem. A 2022)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c01258|分子内氢键诱导的碘Gauche效应(J. Org. Chem. 2022)]] |
| | - [[https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP02124B|亚硫酸盐还原酶中的[Fe4S4]立方烷：键合性质和反应性的新见解(PCCP 2022)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.2c01516|镎化合物中金属-配体键的理论评估与237Np穆斯堡尔谱的关系(Inorg. Chem. 2022)]] |
| | - [[https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02124b/unauth|[Fe4S4]亚硫酸还原酶中的立方烷：对键合特性和反应性的新见解(Physical Chemistry Chemical Physics 2022)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.2c03977|【国内课题组】是什么决定了Nbn+团簇在热化条件下与一氧化氮的剧烈反应？(J. Phys. Chem. A 2022)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0167732222013939|深度共晶溶剂与原始碳纳米管及其相关缺陷的相互作用：密度泛函理论研究(Journal of Molecular Liquids 2022)]] |
| | - [[https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp02598a/unauth|【国内课题组】How to capture C2O2: Structures and bonding of neutral and charged complexes [(NHC)-C2O2-(NHC)]q (NHC = N-heterocyclic carbene; q = 0, 1+, 2+)(Phys. Chem. Chem. Phys 2022)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0277538722003126|Electron transfers’ assessment between stannol ring of triple-decker complexes and M(CO)5 (M = Cr, Mo, W), MnCp(CO)2 and CoCp(CO) metallic fragments: Bonding and energy decomposition analysis(Polyhedron 2022)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.2c00346|压缩产生方形平面四羰基铁(Inorg. Chem. 2022)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.joc.2c00533|芳香环对咪唑阳离子的空间稳定作用(J. Org. Chem. 2022)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.jpca.2c02248|Unique O═N...O Pnicogen Interactions in Nitromethane Dimers: Evidence Using Matrix Isolation Infrared Spectroscopy and Computational Methodology(J. Phys. Chem. A 2022)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0009261422003724|七价锝与磷酸三正丁酯络合的理论研究(Chemical Physics Letters 2022)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.joc.2c00350|[3,3]间对环芳烃中非共价相互作用的研究(J. Org. Chem. 2022)]] |
| | - [[https://chemistry-europe.onlinelibrary.wiley.com/doi/pdfdirect/10.1002/chem.202200755|硫族原子大小如何决定羧酰胺、硫代酰胺和硒酰胺的氢键供体能力(Chemistry–A European Journal 2022)]] |
| | - [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26837|二氮与等电子CO配位的末端：使用电荷位移分析的比较(Journal of Computational Chemistry 2022)]] |
| | - [[https://onlinelibrary.wiley.com/doi/abs/10.1002/poc.4337|基于全局和局部亲电性描述符的Fischer和Schrock卡宾配合物(Journal of Physical Organic Chemistry 2022)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c03172|金属和配体取代对Cu(I)、Ni(I)、Co(I)和Fe(I)磷酰亚胺四聚体配合物结构和电子态影响的计算研究(Inorg. Chem. 2022)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.1c03579|What Singles out Aluminyl Anions? A Comparative Computational Study of the Carbon Dioxide Insertion Reaction in Gold–Aluminyl, −Gallyl, and −Indyl Complexes(Inorg. Chem. 2022)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S2210271X2100445X|13族单卤化物[AX（A=B，Al，Ga，In；X=卤素）]作为有机金属中羰基的替代配体：电子结构和键分析(COMPUT THEOR CHEM 2022)]] |
| | ====2021==== |
| | - [[https://addi.ehu.es/bitstream/handle/10810/50574/asia.202001201.pdf|碱金属和铸币金属键与氢键的性质(Chem Asian J. 2021)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.joc.1c02354|How Solvation Influences the SN2 versus E2 Competition(J. Org. Chem. 2021)]] |
| | - [[https://pubs.rsc.org/en/content/articlehtml/2021/qi/d1qi01083b|【国内课题组】高自旋极化Fe2团簇与邻近非金属中心结合催化合成氨的理论研究(Inorg. Chem. Front. 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02374|三价锕系离子与不同施主配体的共价性：密度泛函和多构型波函数计算是否证实了观察到的“断裂”？(Inorg. Chem. 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c02467|铂（II）配合物的超分子大环冠冕：结构、相对论DFT计算和生物效应(Inorg. Chem. 2021)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0009261421008757|Is nitrogen in ammonia an elusive electron accepting pnicogen in a predominantly phosphorus bonded PCl3:NH3 dimer?(Chemical Physics Letters 2021)]] |
| | - [[https://www.researchgate.net/profile/Salah-Hachani/publication/353918476_Assessing_the_Effects_of_Substitution_and_Substituent_Position_on_the_Reactivity_of_Salicylideneaniline_Ligands_to_Coordinate_Transition_MetalII_Ions_a_DFT_Study/links/6130bd1638818c2eaf77d308/Assessing-the-Effects-of-Substitution-and-Substituent-Position-on-the-Reactivity-of-Salicylideneaniline-Ligands-to-Coordinate-Transition-MetalII-Ions-a-DFT-Study.pdf|评估取代和取代基位置对水杨酰苯胺配体与过渡金属（II）离子配位反应性的影响：DFT研究(Chem. Chem. Technol. 2021)]] |
| | - [[https://pubs.acs.org/doi/10.1021/acs.inorgchem.1c02585?goto=supporting-info|异碲唑-N-酚氧化物：一个Te··O-硫键超分子构建块家族(Inorg. Chem. 2021)]] |
| | - [[https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6483|钴（III）-联吡啶胺络合物吩嗪氧化酶活性的仿生学研究：光谱、结构和计算研究(APPL ORGANOMET CHEM 2021)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S2210271X21003388|【国内课题组】MSi12−阴离子的电子结构和键合特性（M=V、Nb和Ta）(COMPUT THEOR CHEM 2021)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0167732221023497|深共晶溶剂与氨基酸相互作用的密度泛函理论研究(J MOL LIQ 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c05439|【国内课题组】自由基对之间的2Ch–2N方硫键研究：以1,2,3,5-二氨基二唑衍生物为例(J. Phys. Chem. A 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.1c06283|探索奇异共价键：乙基紫精自由基阳离子二聚体垂直和平行饼状键（Pimers）的拉曼光谱鉴定和热力学(J. Phys. Chem. B 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jctc.1c00687|^{237}Np穆斯堡尔异构体位移的理论预测与解释(J. Chem. Theory Comput. 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.1c00977|Understanding, Modulating, and Leveraging Transannular M → Z Interactions(Inorg. Chem. 2021)]] |
| | - [[https://link.springer.com/article/10.1007/s11224-021-01816-9|环烯基配体与Bi和Ac配合物中的金属-配体相互作用(Structural Chemistry 2021)]] |
| | - [[https://link.springer.com/article/10.1007/s00214-021-02802-4|理解与九元环配位的过渡金属三明治络合物中的化学键：能量分解分析和施主-受主电荷转移(Theoretical Chemistry Accounts 2021)]] |
| | - [[https://repository.kaust.edu.sa/bitstream/handle/10754/670080/aoc.6362.pdf?sequence=1|螯合作用对炔烃羟基苯氧基化反应的影响(Applied Organometallic Chemistry 2021)]] |
| | - [[https://link.springer.com/article/10.1007/s00214-021-02801-5|Chemistry of group-10 metals monohaloalumylene complexes [TM(CO)3AlX]: a DFT study(Theoretical Chemistry Accounts 2021)]] |
| | - [[https://www.sciencedirect.com/science/article/abs/pii/S0969806X21003479|溶剂对二茂铁构象的影响：理论与实验(Radiation Physics and Chemistry 2021)]] |
| | - [[https://pubs.rsc.org/en/content/articlehtml/2021/cp/d1cp02070f|【国内课题组】Constructing the Bonding Interactions between Endohedral Metallofullerene Superatoms by Embedded Atomic Regulation(Phys. Chem. Chem. Phys. 2021)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.0c02991|Photoconductive Properties and Electronic Structure in 3,5-Disubstituted 2-(2′-Pyridyl)Pyrroles Coordinated to a Pd(II) Salicylideneiminate Synthon(Inorg. Chem. 2021)]] |
| | - [[https://pubs.rsc.org/en/content/articlepdf/2021/cp/d1cp01571k|氮族键：定量分子轨道图(Phys. Chem. Chem. Phys. 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.1c02837|【国内课题组】内面体团簇中的开壳层：[Fe2@Ge16]4-阴离子结构与成键键，以及跟同构[Co2@Ge16]4–的比较]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acsomega.1c00632|某些双稠环金属化合物电子离域的硅内分析(ACS Omega 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c11609|Key Role of Deep Orbitals in the d$_{x2–y2}$–d$_{3z2–r2}$ Gap in Tetragonal Complexes and 10D$_q$(. Phys. Chem. A 2021)]] |
| | - [[https://addi.ehu.es/bitstream/handle/10810/50574/asia.202001201.pdf|碱金属和铸币金属键与氢键的性质(Chem Asian J. 2021)]] |
| | - [[https://www.mdpi.com/2073-4344/11/3/328/pdf|双官能团Salen型钴（III）配合物催化CO2/环氧共聚合开环的理论研究：立体电子因素的影响(Catalysts 2021)]] |
| | - [[https://www.sciencedirect.com/science/article/pii/B9780128198742000138|13 - Metal-carbon bonding in perfluoroethylene and perfluorobenzene transition metal complexes. Some underappreciated π- and σ-acceptor components(The Curious World of Fluorinated Molecules 2021)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c08924|How Long Can A C–C σ-Single Bond Be?(J. Phys. Chem. A 2021)]] |
| | |
| | ====2020==== |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c01607|利用重金属配合物作为多量子比特体系提高核磁共振量子计算的理论研究(J. Phys. Chem. A 2020)]] |
| | - [[https://pubs.rsc.org/en/content/articlelanding/2021/nj/d0nj05906d/unauth#!divAbstract|单核和双核金（i）与咖啡因基双（N-杂环卡宾）配体的配合物：合成、反应性和结构DFT分析(New J. Chem, 2020)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.jchemed.0c01252|分子间π-π堆积相互作用(J. Chem. Educ. 2020)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acsomega.0c05169|Large Non-planar Conjugated Molecule with Strong Intermolecular Interactions Achieved with Homoleptic Zn(II) Complex of Di(5-quinolylethynyl)-tetraphenylazadipyrromethene(ACS Omega 2020)]] |
| | - [[https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp04700g/unauth#!divAbstract|【国内课题组】4f共价性对XPrO化合物（X:13～17族元素）结构方向和氧化状态的决定作用(Phys. Chem. Chem. Phys. 2020)]] |
| | - [[https://aip.scitation.org/doi/full/10.1063/5.0031162|在低温惰性基体中，P⋯Cl-磷键合POCl3–CHCl3异质二聚体中CHCl3的C–H伸缩频率异常蓝-红偏移(J. Chem. Phys. 2020)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.jpca.0c07815|远程取代基调节均匀/不均匀氢键阵列结合强度(J. Phys. Chem. A 2020)]] |
| | - [[https://pubs.acs.org/doi/full/10.1021/acs.jpca.0c07771|不完全无辜：氩结合如何干扰阳离子铜簇(J. Phys. Chem. A 2020)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.jpca.0c06746|磷化氢对钼配合物电子效应的研究：光电子能谱与能量分解分析的联合研究(J. Phys. Chem. A 2020)]] |
| | - [[https://pubs.rsc.org/en/content/articlelanding/2020/dt/d0dt02842h/unauth#!divAbstract|β-二胆酸锰氢化物二聚体的电子结构(Dalton Transactions 2020)]] |
| | - [[https://onlinelibrary.wiley.com/doi/pdf/10.1002/asia.202001127|硼氮卤化物中Lewis酸碱相互作用的本质、强度（Chemistry–An Asian Journal 2020）]] |
| | - [[https://link.springer.com/article/10.1007/s00214-020-02667-z|金属卟啉的键级(Theoretical Chemistry Accounts 2020)]] |
| | - [[https://www.sciencedirect.com/science/article/pii/S0022286020316082|影响POCl3-苯乙炔异二聚体几何结构的五价P…π-磷键和Cl-π-卤素键：来自基体隔离红外光谱和从头计算的证据(Journal of Molecular Structure 2020)]] |
| | - [[https://link.springer.com/article/10.1007/s11696-020-01297-w|卤化铟与10族金属羰基的配位[$TM(CO)_3(InX)$]的DFT研究(Chemical Papers 2020)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.0c01327|含吸电子取代基的Ni（II）卟啉与轴向氮基结合能力增强的原因：电子结构和键能分析(Inorg. Chem. 2020)]] |
| | - [[https://www.tandfonline.com/doi/abs/10.1080/00958972.2020.1796987|基于吡唑和3,5-二甲基吡唑配体的两种新的同双核锌（II）配合物的合成、表征及DFT研究(J. Coord. Chem. 2020)]] |
| | - [[https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp01821j|形成分子三角与客体，背后的驱动力是什么？从量子化学的视角研究主客体相互作用(Phys. Chem. Chem. Phys. 2020)]] |
| | - [[https://pubs.rsc.org/en/content/articlehtml/2020/cp/d0cp02118k|Rh，Ir，Mt的羰基化合物：电子结构，键合与不稳定性(PCCP 2020)]] |
| | - [[https://pubs.acs.org/doi/abs/10.1021/acs.organomet.0c00378|平面、三价和中性铋中心的高路易斯酸度(Organometallics 2020)]] |
| | - [[https://iopscience.iop.org/article/10.1149/2162-8777/ab9e18/pdf|环收缩对镍四吡咯配合物电子结构的影响：腐蚀与卟啉 (ECS Journal of Solid State Science and Technology 2020)]] |
| | - [[https://link.springer.com/article/10.1007/s00214-020-02628-6|N-杂环卡宾单金属配合物的配位偏好与电子结构：σ键与π键相互作用的DFT研究(Theor Chem Acc, 2020)]] |
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