A quantum-chemical insight into SOMO–HOMO conversion in phosphorus–boron cation radicals (English)
- New search for: Zhang, Li
- New search for: Li, Hongbo
- New search for: Zhu, Yanbin
- New search for: Zhang, Shoufeng
- New search for: Zhang, Li
- New search for: Li, Hongbo
- New search for: Zhu, Yanbin
- New search for: Zhang, Shoufeng
In:
Physical Chemistry Chemical Physics
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26
, 10
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8273-8286
;
2024
- Article (Journal) / Electronic Resource
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Title:A quantum-chemical insight into SOMO–HOMO conversion in phosphorus–boron cation radicals
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Contributors:
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Published in:Physical Chemistry Chemical Physics ; 26, 10 ; 8273-8286
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2024-03-06
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Size:14 pages
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 26, Issue 10
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 7933
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Front cover| 2024
- 7934
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Inside front cover| 2024
- 7935
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Contents list| 2024
- 7950
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Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guideButera, Valeria et al. | 2024
- 7971
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The dawn of hydrogen and halogen bonds and their crucial role in collisional processes probing long-range intermolecular interactionsCappelletti, David / Falcinelli, Stefano / Pirani, Fernando et al. | 2024
- 7988
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Stacking engineering in layered homostructures: transitioning from 2D to 3D architecturesWang, Jiamin / Cheng, Fang / Sun, Yan / Xu, Hai / Cao, Liang et al. | 2024
- 8038
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Oxidative cage opening in the C70 fullerene facilitated by preceding trifluoromethylationGracheva, Sofia V. / Tamm, Nadezhda B. / Lyssenko, Konstantin A. / Ioffe, Ilya N. / Lukonina, Natalia S. / Goryunkov, Alexey A. et al. | 2024
- 8043
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Matrix effects on the magnetic properties of a molecular spin triangle embedded in a polymeric filmTesi, Lorenzo / Boudalis, Athanassios K. / Drerup, Katja / Ruben, Mario / van Slageren, Jori et al. | 2024
- 8051
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Electron beam-induced demetallation of Fe, Co, Ni, Cu, Zn, Pd, and Pt metalloporphyrins: insights in e-beam chemistry and metal cluster formationsPark, Jongseong / Lee, Sol / Jafter, Orein Franci / Cheon, Jinwoo / Lungerich, Dominik et al. | 2024
- 8062
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Poly(dimethylsiloxane) as a room-temperature solid solvent for photophysics and photochemistryClark, John A. / Robinson, Samantha / Espinoza, Eli M. / Bao, Duoduo / Derr, James B. / Croft, Luca / O’Mari, Omar / Grover, William H. / Vullev, Valentine I. et al. | 2024
- 8077
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Influence of temperature on bend, twist and twist–bend coupling of dsDNAZhang, Zihao / Mou, Xuankang / Zhang, Yahong / He, Linli / Li, Shiben et al. | 2024
- 8089
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Breaking the plane: B5H5 is a three-dimensional structureHernández-Juárez, Gerardo / Barroso, Jorge / Vásquez-Espinal, Alejandro / Ortíz-Chi, Filiberto / Tiznado, William / Murillo, Fernando / Merino, Gabriel et al. | 2024
- 8094
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Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problemLi, Hanwei / Brémond, Eric / Sancho-García, Juan Carlo / Pérez-Jiménez, Ángel José / Scalmani, Giovanni / Frisch, Michael J. / Adamo, Carlo et al. | 2024
- 8106
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Theoretical investigation of multi-spin excited states of anthracene radical-linked π-conjugated spin systems by computational chemistryKato, Ken / Teki, Yoshio et al. | 2024
- 8115
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Spodium bonding with noble gas atomsYashmin, Farnaz / Mazumder, Lakhya J. / Sharma, Pankaz K. / Guha, Ankur K. et al. | 2024
- 8125
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Investigation on the mechanical integrity of a PEO-based polymer electrolyte in all-solid-state lithium batteriesYang, Qinghua / Kong, Detao / Fu, Liang / He, Yaolong / Hu, Hongjiu et al. | 2024
- 8141
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Enthalpies and entropies of hydration from Monte Carlo simulationsJorgensen, William L. et al. | 2024
- 8148
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Monitoring the response of a model protocell to dye and surfactant molecules through second harmonic generation and fluorescence imagingLi, Bifei / Li, Jianhui / Chen, Shujiao / Yuan, Qunhui / Fang, Chao / Gan, Wei et al. | 2024
- 8158
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Photo-excited charge transfer from adamantane to electronic bound states in waterWang, Xiangfei / Krause, Pascal / Kirschbaum, Thorren / Palczynski, Karol / Dzubiella, Joachim / Bande, Annika et al. | 2024
- 8177
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The confined surface C2N/Pt(111) as a highly efficient catalyst for CO oxidationGuo, Yiqun / Chen, Yongdao / Duan, Xiangmei et al. | 2024
- 8183
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Prediction of intrinsic room-temperature ferromagnetism in two-dimensional CrInX2 (X = S, Se, Te) monolayersZhang, Yunfei / Zhang, Shuo / Jia, Minghao / Wang, Tian / Guan, Lixiu / Tao, Junguang et al. | 2024
- 8195
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Differentiating α-moganite, silanol and α-quartz by Raman spectroscopyTsukada, Yasumoto / Schmidt, Patrick / Bowden, Stephen A. et al. | 2024
- 8200
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Charge transfer excitons and directional fluorescence of in-plane lateral MoSe2–WSe2 heterostructuresLi, Ning / Zhang, Na / Wang, Jingang / Sun, Mengtao et al. | 2024
- 8210
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Conformational preference of dipeptide zwitterions in aqueous solventsAdasme-Carreño, Francisco / Ochoa-Calle, Alvaro / Galván, Marcelo / Ireta, Joel et al. | 2024
- 8219
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Composition design and optimization of Fe–C–Mn–Al steel based on machine learningCheng, Hong / He, Zhongping / Ge, Meiling / Che, Lun / Zheng, Kaiyuan / Si, Tianyu / Zhao, Feng et al. | 2024
- 8228
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Symmetry constraints on the orientation dependence of high-order elastic constants for the hexagonal boron nitride monolayerYang, Dong-Jian / Wei, Peng / Jiang, Jin-Wu et al. | 2024
- 8237
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High-temperature superconductivities and crucial factors influencing the stability of LaThH12 under moderate pressuresLiu, Pengye / Zhao, Wendi / Liu, Zhao / Pan, Yilong / Duan, Defang / Cui, Tian et al. | 2024
- 8247
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Realization of multifunctional transformation based on the vanadium dioxide-assisted metamaterial structureWeng, Xuehui / Yan, Dexian / Qiu, Yu / Li, Xiangjun / Zhang, Le / Li, Jining et al. | 2024
- 8255
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Production and transport of plasma-generated hydrogen peroxide from gas to liquidSchüttler, Steffen / Schöne, Anna Lena / Jeß, Emanuel / Gibson, Andrew R. / Golda, Judith et al. | 2024
- 8273
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A quantum-chemical insight into SOMO–HOMO conversion in phosphorus–boron cation radicalsZhang, Li / Li, Hongbo / Zhu, Yanbin / Zhang, Shoufeng et al. | 2024
- 8287
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How space-charge behaviour at grain boundaries in electroceramic oxides is modified by two restricted equilibriaUsler, A. L. / Ketter, F. / De Souza, R. A. et al. | 2024
- 8299
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Multifunctional dual-interface layer enables efficient and stable inverted perovskite solar cellsWang, Chaofeng / Guo, Yi / Liu, Shuang / Huang, Jiajia / Liu, Xiaohui / Zhang, Jing / Hu, Ziyang / Zhu, Yuejin / Huang, Like et al. | 2024
- 8308
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Insights into ultrafast decay dynamics of electronically excited pyridine-N-oxideFeng, Baihui / Wu, Wenping / Yang, Shuaikang / He, Zhigang / Fang, Benjie / Yang, Dongyuan / Wu, Guorong / Yang, Xueming et al. | 2024
- 8318
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Simultaneous improvement of martensitic phase transition and ductility in Cu-doped and/or alloyed all-d-metal Ni2MnTa Heusler compoundsLi, Guijiang / Xu, Lei / Cao, Zhenhua et al. | 2024
- 8327
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Predictions of delafossite-hosted honeycomb and kagome phasesKrogel, Jaron T. / Ichibha, Tomohiro / Saritas, Kayahan / Yoon, Mina / Reboredo, Fernando A. et al. | 2024
- 8334
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Silica nanoparticles and kaolin clay decorated with VO2+ in aerobic oxidative destruction of BTEX contaminantsMohammadpour, Pegah / Safaei, Elham / Zeinalipour-Yazdi, Constantinos D. et al. | 2024
- 8344
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Kinetic study of the CN + C2H6 hydrogen abstraction reaction based on an analytical potential energy surfaceEspinosa-Garcia, Joaquin / Bhowmick, Somnath et al. | 2024
- 8356
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A DFT study of CO2 electroreduction catalyzed by hexagonal boron-nitride nanosheets with vacancy defectsSredojević, Dušan N. / Vukoje, Ivana / Trpkov, Đorđe / Brothers, Edward N. et al. | 2024
- 8366
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Synergetic interfacial conductivity modulation dictating hysteresis evolution in perovskite solar cells under operationYekani, Rana / Wang, Han / Bessette, Stephanie / Gauvin, Raynald / Demopoulos, George et al. | 2024
- 8380
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Group-IIIA element doped BaSnS2 as a high efficiency absorber for intermediate band solar cell from a first-principles insightXue, Yang / Lin, Changqing / Zhong, Jiancheng / Huang, Dan / Persson, Cla et al. | 2024
- 8390
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Variational quantum eigensolver for closed-shell molecules with non-bosonic correctionsKim, Kyungmin / Lim, Sumin / Shin, Kyujin / Lee, Gwonhak / Jung, Yousung / Kyoung, Woomin / Rhee, June-Koo Kevin / Rhee, Young Min et al. | 2024
- 8397
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Phonon dynamic behaviors induced by amorphous layers at heterointerfacesWang, Quanjie / Zhang, Jie / Xiong, Yucheng / Li, Shouhang / Chernysh, Vladimir / Liu, Xiangjun et al. | 2024
- 8408
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Cyclic ion mobility of doped [MAu24L18]2− superatoms and their fragments (M = Ni, Pd and Pt; L = alkynyl)Hennrich, Frank / Ito, Shun / Weis, Patrick / Neumaier, Marco / Takano, Shinjiro / Tsukuda, Tatsuya / Kappes, Manfred M. et al. | 2024
- 8419
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[Ag(Sn9–Sn9)]5− and [(η4-Sn9)Ag(η1-Sn9)]7−, as aggregates of spherical aromatic building blocks. Persistence of aromaticity upon cluster gatheringRodríguez-Kessler, Peter L. / Muñoz-Castro, Alvaro et al. | 2024
- 8426
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Graphyne-based 3D porous structure and its sandwich-type graphene structure for alkali metal ion battery anode materialsLiu, Haidong / Li, Xiaowei / Chen, Haotian / Chen, Jin / Shi, Zixun et al. | 2024
- 8436
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Li-ion intercalation-driven control of two-dimensional magnetism in van der Waals FePS3 bilayersChen, Dong / Wang, Chunlei / Peng, Chengxiao et al. | 2024
- 8448
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Self-assembly mechanism, physicochemical analyses and application performance investigations of branched alkyl glycosides with alcohol ether carboxylic acids of varied epoxide numbersWang, Yukai / Zhang, Zhihui / Bai, Liang / Yang, Xiuquan / Qi, Yunqin / Li, Jiahao / Zhou, Yuan / Wu, Zhiyu / Qin, Ziyu et al. | 2024
- 8460
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Thermal controlled multi-functional metasurface for freely switching of absorption, reflection, and transmissionDing, Zhipeng / Su, Wei / Ye, Lipengan / Zhou, Yuanhang / Li, Wenlong / Zou, Jianfei / Tang, Bin / Yao, Hongbing et al. | 2024
- 8469
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Contrasting the stability, octahedral distortions, and optoelectronic properties of 3D MABX3 and 2D (BA)2(MA)B2X7 (B = Ge, Sn, Pb; X = Cl, Br, I) perovskitesDanelon, João G. / Santos, Ramiro M. / Dias, Alexandre C. / Da Silva, Juarez L. F. / Lima, Matheus P. et al. | 2024
- 8488
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Self-propelled motion controlled by ionic liquidsHua, Er / Gao, Jun / Xu, Yu / Matsuo, Muneyuki / Nakata, Satoshi et al. | 2024
- 8494
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Design of high performance nitrogen reduction electrocatalysts by doping defective polyoxometalate with a single atom promoterLin, Linghui / Ma, Ruijie / Jiang, Rong / Lin, Sen et al. | 2024
- 8504
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Nonequilibrium electron–phonon coupling across the interfaces between Al nanofilm and GaNChen, Jiao / Bao, Wenlong / Wang, Zhaoliang / Xu, Ke / Tang, Dawei et al. | 2024
- 8515
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Electronic structure and magnetothermal properties of two-dimensional ScClWu, Hao-Jia / Wang, Dan / Geng, Hua-Yun / Chen, Xiang-Rong et al. | 2024
- 8528
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Oxidative stress induced conformational changes of human serum albuminBrahma, Debdip / Sarangi, Akshay Narayan / Kaushik, Rupal / Gupta, Amar Nath et al. | 2024
- 8539
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A strategy for boosting photovoltaic performance based on a two-dimensional ZrSSe/HfSSe van der Waals heterostructureHan, Keying / Guo, Defeng / Han, Yuxin / Zhao, Pei / Liang, Yan / Wang, Qiang et al. | 2024
- 8547
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Temperature-dependent decomposition of the CL-20/MTNP cocrystal after phase separationYang, Fang / Yang, Zongwei / Yu, Qian / Liu, Zhongping / Li, Gang / Zhao, Chuande / Tian, Yong et al. | 2024
- 8559
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Back cover| 2024