Multimodal anti-counterfeiting and optical storage application based on luminescence reversible modification and color change of photochromic phosphor

Authors: Hu, Junshan, Duan, Bin, Yao, Jiancheng, Luo, Tian, Wu, Yuxiang, Wang, Fengyi, Liu, Tong, Ding, Changchun, Fan, Qunchao, Fu, Hao

Source: In Applied Materials Today October 2024 40

Prediction of vibrational spectrum and thermodynamic properties for phosphorus mononitride

Authors: Tian, Hongrui, Fan, Zhixiang, Wang, Zhengrong, Fan, Qunchao, Ye, Zongbiao, Gou, Fujun, Wei, Jianjun

Source: In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 5 January 2024 304

Theoretical study on the vibrational spectra and potential energy curves for SiC ([formula omitted]) and SiS ([formula omitted]) molecules

Authors: Fan, Qunchao, Tian, Hongrui, Fan, Zhixiang, Li, Huidong, Fu, Jia, Ma, Jie, Xie, Feng

Source: In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 15 February 2023 287 Part 2

Effect of methyl substituents on the preferred conformations of Bis(pentadienyl) open metallocenes

Authors: Fan, Qunchao, Li, Huidong, Fan, Zhixiang, Fu, Jia, Xie, Yaoming, King, R. Bruce

Source: In Journal of the Indian Chemical Society March 2022 99(3)

Achieving vibrational energies of diatomic systems with high quality by machine learning improved DFT method

Authors: Yang, Zhangzhang, Wan, Zhitao, Liu, Li, Fu, Jia, Fan, Qunchao, Xie, Feng, Zhang, Yi, Ma, Jie

Source: RSC advances. 12(55):35950-35958

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A data- and model-driven strategy for the evaluation of the experimental transition lines: Theoretical prediction for the ground state of 12C16O

Authors: Fan, Zhixiang, He, JieJie, Ni, Zhizhang, Fan, Qunchao, Fu, Jia, Xu, Yonggen, Li, Huidong, Ma, Jie, Xie, Feng

Source: In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 5 January 2022 264

Study on potential energy curves and ro-vibrational energies of DT, HT and T2 molecules

Authors: Fu, Jia, Jian, Jun, Long, Shanshan, Fan, Zhixiang, Fan, Qunchao, Xie, Feng, Zhang, Yi, Ma, Jie

Source: In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 5 November 2021 260

Ring Size Effects on the Structures of Sandwich Compounds with a Stoichiometry of C12H12M (M = Ti–Ni).

Authors: Li, Huidong, Lu, Ruilin, Chen, Haoyu, Luo, Jinfeng, Fan, Qunchao, King, R. Bruce, Schaefer III, Henry F.

Source: Organometallics; 12/9/2024, Vol. 43 Issue 23, p2981-2994, 14p

Iron Carbonyl Complexes of [2.2.2]Hericene as a Rigid Tris(1,3-diene) Ligand.

Authors: Luo, Jinfeng, Chen, Haoyu, Li, Huidong, Zheng, Yongxiang, Fan, Qunchao, King, Robert Bruce, Schaefer, Henry F.

Source: Molecules; Nov2024, Vol. 29 Issue 22, p5337, 10p

Subject Terms: DENSITY functionals, METAL bonding, DENSITY functional theory, DOUBLE bonds, LIGANDS (Chemistry)

A joint data and model driven method for study diatomic vibrational spectra including dissociation behavior

Authors: Fu, Jia, Long, ShanShan, Jian, Jun, Fan, Zhixiang, Fan, Qunchao, Xie, Feng, Zhang, Yi, Ma, Jie

Source: In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 5 October 2020 239

Obtaining the molar heat capacities and entropies of HCl and HBr by combining density functional theory and machine learning algorithm

Authors: Yang, Zhangzhang, He, Guiling, Wei, Qinqin, Fu, Jia, Fan, Qunchao, Xie, Feng, Zhang, Yi, Ma, Jie

Source: International journal of quantum chemistry. 123(18)

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Theoretical study on the vibrational spectra and potential energy curves for SiC (X3Π) and SiS (X1Σ+) molecules

Authors: Fan, Qunchao, Tian, Hongrui, Fan, Zhixiang, Li, Huidong, Fu, Jia, Ma, Jie, Xie, Feng

Source: Spectrochimica acta.Part A.Molecular and biomolecular spectroscopy. 287(P2)

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Study on macroscopic thermodynamic properties of ClO molecule based on the improved Hulburt–Hirschfelder potential energy function

Authors: Fan, Qunchao, Wen, Lin, Jian, Jun, Fan, Zhixiang, Li, Huidong, Fu, Jia, Ma, Jie, Xie, Feng

Source: International journal of quantum chemistry. 123(6)

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Agostic Hydrogens in 1‐Norbornyl Metal Cyclopentadienyl Structures

Authors: Fan, Zhixiang, Hu, Yuchen, Li, Huidong, Fu, Jia, Fan, Qunchao, King, R. Bruce, Schaefer, Henry F.

Source: European journal of inorganic chemistry. 2020(44):4180-4188

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Unusual effects of the bulky 1-norbornyl group in cobalt carbonyl chemistry: low-energy structures with agostic hydrogen atomsElectronic supplementary information (ESI) available: Tables S1–S10: Optimized coordinates of the (nor)Co(CO)n structures (n = 1 to 4); Tables S11–S25: Optimized coordinates of the (nor)2Co2(CO)n structures (n = 5 to 7); Tables S26–S40: Harmonic vibrational frequencies (in cm−1) and infrared intensities (in parentheses, in km mol−1) for the (nor)2Co2(CO)n structures (n = 5 to 7); complete Gaussian09 reference (ref. 22); a separate concatenated xyz file containing the geometric coordinates of the optimized structures. See DOI: 10.1039/d0nj01320j

Authors: Li, Huidong, Zhang, Ze, Wang, Linshen, Wan, Di, Hu, Yucheng, Fan, Qunchao, King, R. Bruce, Schaefer, Henry F.

Source: New journal of chemistry. 44(21):8986-8995

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Ligand conformations and spin states in sandwich-type complexes of the split (3+2) five-electron donor hydrocarbon ligand bicyclo[3.2.1]octa-2, 6-dien-4-yl (bcod)Electronic supplementary information (ESI) available: Tables S1–S51: atomic coordinates of the optimized structures for the (bcod)2M (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) complexes; Tables S52–S102: harmonic vibrational frequencies (in cm−1) and infrared intensities (in parentheses in km mol−1) for the (bcod)2M (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) complexes; Tables S103–S110: total energies (E in Hartree), total free energies (G, in Hartree), relative energies (ΔE and ΔG in kcal mol−1), and the staggered angles χ for the (bcod)2M (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) structures optimized at the M06-L/DZP level; Table S111. Energy gaps between the lowest unoccupied and the highest occupied molecular orbitals (in eV) and the spin values 〈S2〉 for the (bcod)2M structures optimized at the M06-L/DZP level; Tables S112–S120: atomic coordinates of the optimized structures for the (bcod)2M (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) structures and bcod structure predicted by the M06-L/DZP. Tables S121–S128: the single point energies (kcal mol−1), relative energies (ΔE in kcal mol−1), and the spin contamination values 〈S2〉 for (bcod)2M (M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu) structures at the M06-L/cc-pVTZ level; Tables S129–S134: atomic coordinates of the optimized structures for the (bcod)Fe(C5H6), (bcod)Fe(C6H7), (bcod)Cr(C5H6), (bcod)Cr(C6H7), C3H3 (quartet), and C2H2 (singlet) structures calculated at the M06-L/cc-pVTZ level; Table S135. Energies (kcal mol−1) and the spin values 〈S2〉 for the structures (bcod)Fe(C5H6), (bcod)Fe(C6H7), (bcod)Cr(C5H6), (bcod)Cr(C6H7), C3H3 (quartet), and C2H2 (singlet) optimized at the M06-L/cc-pVTZ level.; complete Gaussian 09 reference (ref. 15). See DOI: 10.1039/d0nj00542h

Authors: Li, Huidong, Wan, Di, Wu, Xueke, Fu, Jia, Fan, Zhixiang, Fan, Qunchao, King, R. Bruce

Source: New journal of chemistry. 44(17):6902-6915

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Hyperfine structure of the NaCs b3Π2 state near the dissociation limit 3S1/2 + 6P3/2 observed with ultracold atomic photoassociation

Authors: Wang, Xiaofeng, Liu, Wenliang, Li, Yuqing, Wu, Jizhou, Sovkov, Vladimir B., Ma, Jie, Onishchenko, Sofiia, Li, Peng, Fu, Yongming, Li, Dan, Fan, Qunchao, Xiao, Liantuan, Jia, Suotang

Source: Physical chemistry chemical physics. 22(7):3809-3816

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Potential energy curves, partition functions and line intensities of HF and HCl molecules under the improved Hulburt‐Hirschfelder quantum mechanical anharmonic oscillator model.

Authors: Tian, Hongrui¹ (AUTHOR), Fan, Qunchao¹ (AUTHOR) fanqunchao@mail.xhu.edu.cn, Fan, Zhixiang¹ (AUTHOR) fanzhixiang235@126.com, Fu, Jia¹ (AUTHOR), Li, Huidong¹ (AUTHOR), Ma, Jie² (AUTHOR), Xie, Feng³ (AUTHOR)

Source: International Journal of Quantum Chemistry. Nov2022, Vol. 122 Issue 22, p1-8. 8p.

Subject Terms: *ANHARMONIC oscillator, *PARTITION functions, *POTENTIAL energy, *INTERSTELLAR molecules, *DIATOMIC molecules

Research on Tritium Behavior Issues in High-Temperature Gas-Cooled Reactors
International conference on nuclear engineering, ICONE28

Authors: Zhou, Ziling, Li, Chuan, Gui, Nan, Xie, Feng, Wen, Yanwei, Shan, Bin, Fu, Jia, Fan, Qunchao

Source: Proceedings of the international conference on nuclear engineering. 28(4):V004T14A016-V004T14A016

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An analytical formula for predicting R-branch high-lying transition lines of BiLi molecule

Authors: Fan, Qunchao, Hu, Chuping, Fu, Jia, Ma, Jie, Fan, Zhixiang, Xu, Yonggen, Li, Huidong, Zhang, Yi

Source: In Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 5 July 2018 200:290-297