2025
42.X. Y. Cheng,V. Trinquet,B. H. Ding,G. M. Rignanese,X. Gonze,S. Deng*. Second-Harmonic Generation Response in Nitridophosphates MP2N4(M = Ge,Sn,Pb) and the Role of Stereochemically Active Lone Pairs. Chemistry of Materials 2025,37(10),3709-3719. DOI: 10.1021/acs.chemmater.5c00109.
41. B. H. Ding,X. Y. Cheng,H. X. Mi,J. Köhler,Q. Yang,T. T. Yang,S. Deng*. Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates. Inorganic Chemistry 2025,64(2),1153-1163. DOI: 10.1021/acs.inorgchem.4c04869.
40.Q. Yang,X. Y. Cheng,Q. Xu,S. Deng*. Surface-Dependent Isotopic Adsorption of CO on α-Al2O3: Role of Weak Interactions and Zero-Point Energy. Molecules 2025,30(9). DOI: 10.3390/molecules30092067.
39. Z. Qarnain,H. Mi,X. Cheng,S. Chen,M.-H. Whangbo,S. Deng*. Uncovering the origin of emission wavelength shift and anomalous intensity enhancement at elevated temperature in phosphors. Materials Today Physics 2025,57,101795. DOI: 10.1016/j.mtphys.2025.101795.
2024
38. X. Cheng,S. Muthukrishnan,H. Mi,S. Deng*,G. Serdaroğlu,R. Vidya,A. Stroppa. Mixed Organic Cation in Chiral Two-Dimensional Organic–Inorganic Hybrid Metal Halides─An Ab Initio Study of Nonlinear Optical (NLO) Properties. The Journal of Physical Chemistry C 2024,128(27),11392-11400. DOI: 10.1021/acs.jpcc.4c02520.
37. W. Fu,D. Qi,T. Zhong,Y. Chen,Y. Huang,S. Deng*. The temperature profile within Er3+:Yb3+:LuAl3(BO3)4 crystal: Insights uncovered by a combined theoretical and experimental study. Opt. Laser Technol. 2024,176. DOI: 10.1016/j.optlastec.2024.110896.
2023
36. C. Luan,X. Cheng,X. Gao,J. Kohler,S. Deng*. The Preparation of a Challenging Superconductor Nb3Al by Exploiting Nano Effect. Molecules 2023,28(18). DOI: 10.3390/molecules28186455.
35. 程曦月,秘汉相,洪茂椿,邓水全*. 非线性光学原子响应理论及最新进展. 人工晶体学报 2023,52(07),1270-1285. DOI: 10.16553/j.cnki.issn1000-985x.20230704.002 From Cnki.
34. W.-D. Yao,X. Cheng*,S.-P. Guo,M.-H. Whangbo,B. Ding,S. Deng*. Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results. Chem. Mater. 2023,35(3),1159-1167. DOI: 10.1021/acs.chemmater.2c03151.
2022
33. 肖发亮,钟婷婷,付威伶,康晓言,邓水全*. 蒸汽发生器二次侧pH分布的模型研究. 核技术 2022,45(11),89-100.
32. B. Almoussawi,W.-D. Yao,S.-P. Guo,M.-H. Whangbo,V. Dupray,S. Clevers,S. Deng*,H. Kabbour*. Negative Second Harmonic Response of Sn4+ in the Fresnoite Oxysulfide Ba2SnSSi2O7. Chem. Mater. 2022,34(10),4375-4383. DOI: 10.1021/acs.chemmater.1c04296.
31. F. D. Wan,X. G. Ma*,J. J. Liao,X. Gong,H. Lv,S. Deng,X. B. Chen*. A sensitive photodetector: Tuning the electronic structure of the Cu2O/MoS2 heterojunction by controlling the interlayer spacing or electric field. J. Mater. Res. 2022,37(9),1679-1687. DOI: 10.1557/s43578-022-00573-7.
30. Z. H. Li*,S. Deng,M.-H. Whangbo,H.-G. Luo. Orbital projection technique to explore the materials genomes of optical susceptibilities. AIP Adv. 2022,12(5). DOI: 10.1063/5.0067891.
29. T. T. Yang,X. L. Huang,X. Y. Cheng*,P. A. Maggard,M.-H. Whangbo,C. K. Luan,S. Deng*. Prediction of Large Second Harmonic Generation in the Metal-Oxide/Organic Hybrid Compound CuMoO3(p2c). Symmetry 2022,14(4),824. DOI: 10.3390/sym14040824.
28. J. Xu,X. L. Huang,X. Y. Cheng,M.-H. Whangbo,S. Deng*. Microscopic Mechanism of the Heat-Induced Blueshift in Phosphors and a Logarithmic Energy Dependence on the Nearest Dopant-Vacancy Distance. Angew. Chem. Int. Ed. 2022,61(15),e202116404. DOI: 10.1002/anie.202116404.
27. B. B. Guo,X. Y. Cheng,Y. Tang,W. Guo,S. Deng*,L. Wu*,X. Z. Fu. Dehydrated UiO-66(SH)2: The Zr-O Cluster and Its Photocatalytic Role Mimicking the Biological Nitrogen Fixation. Angew. Chem. Int. Ed. 2022,61(13),e202117244. DOI: 10.1002/anie.202117244.
26. X.-M. Jiang,S. Deng,M.-H. Whangbo,G.-C. Guo*. Material research from the viewpoint of functional motifs. Natl. Sci. Rev. 2022,9(7),nwac017. DOI: 10.1093/nsr/nwac017.
2021
25. Z. M. Yang,X. H. Gong,Y. J. Chen,J. H. Huang,Y. F. Lin,Z. D. Luo,S. Deng*,Y. D. Huang*. The growth of a large GdPO4 crystal guided by theoretical simulation and the study of its phonon properties. Phys. Chem. Chem. Phys. 2021,23(39):22515-22525. DOI: 10.1039/d1cp02977k
24. N. Luo,J. Xu,X. Y. Cheng,Z. H. Li,Y. D. Huang,M.-H.Whangbo*,S. Deng*,M. C. Hong. High partial thermal conductivity of luminescence sites: a crucial factor for reducing the heat-induced lowering of the luminescence efficiency. J. Mater. Chem. C 2021,9(40):14439-14443. DOI: 10.1039/d1tc02287c
23. X. Y.Cheng,* Y. P. Zhang,L. J. Liu,X. Y.Wang*,M.-H.Whangbo,J. Lin, S. Deng*. Structure and Origin of the Second-Harmonic Generation Response of Nonlinear Optical Material Sr2Be2B2O7. J. Phys.Chem. Lett. 2021,12(46):11399-11405. DOI:10.1021/acs.jpclett.1c03621
22. A.A.Zhang,X. Y.Cheng,X. He,W. Liu,S. Deng, R. Cao*,T. F.Liu*. Harnessing Electrostatic Interactions for Enhanced Conductivity in Metal-Organic Frameworks. Research (Wash D C). 2021,2021:9874273. DOI: 10.34133/2021/9874273
21. 中国科学院福建物质结构研究所.ARTATOP光学性质及原子响应分析软件[简称:ARTATOP]v1.0:中国,2021SR0802704. 2021-05-31.
20. Y. Zhang,X. Y. Cheng,D. Tu*,Z. Gong,R. Li,Y. Yang,W. Zheng,J. Xu, S. Deng*,X. Chen*,Engineering the Bandgap and Surface Structure of CsPbCl3 Nanocrystals to Achieve Efficient Ultraviolet Luminescence. Angew. Chem. Int. Ed. 2021,60,(17),9693-9698. DOI:10.1002/anie.202017370
19. Z. Z. Chen,X. G. Ma*,J. S. Hu,F. D. Wan,P. Xu,G. Y. Wang,M. Wang, S. Deng*,C. Y. Huang,Band alignment of Zr2CO2/MoS2heterostructures under an electric field. New J. Chem. 2021. DOI:10.1039/d1nj02440j
2020
18. X. Y. Cheng,M.-H. Whangbo,M. Hong,S. Deng*,Atom Response Theory of Nonlinear Optical Responses and Its Applications. Chinese J. Struc. Chem. 2020,39,(12),2172-2181. DOI:10.14102/j.cnki.0254-5861.2011-3019
17. X. Y. Cheng,Z. H. Li,X.-T. Wu,M. Hong,M.-H. Whangbo*,S. Deng*,Key factors controlling the large second harmonic generation in nonlinear optical materials,ACS Appl. Mater. Interfaces 2020,12,9434–9439.DOI:10.1021/acsami.9b20023
16. R. Ye#,X. Y. Cheng#,B.-W. Liu,X.-M. Jiang*,L.-Q. Yang,S. Deng*,G.-C. Guo*,Strong nonlinear optical effect attained by atom-response-theory aided design in the Na2MIIMIV2Q6 (MII = Zn,Cd;MIV= Ge,Sn;Q = S,Se) chalcogenide system,J Mater. Chem. C 2020,8,1244–1247.DOI:10.1039/c9tc06492c
15. Z. Cai,X. Y. Cheng,M.-H. Whangbo,M. Hong,S. Deng*,The partition principles for atom scale structure and its physical property: application to the nonlinear optical crystal material KBe2BO3F2. Phys. Chem. Chem. Phys. 2020,22,19299–19306.DOI: 10.1039/d0cp02755c
14. M. Jia,X. Y. Cheng,M.-H. Whangbo,M. Hong,S. Deng*,Second harmonic generation responses of KH2PO4: importance of K and breaking down of Kleinman symmetry,Rsc Advances 2020,10,26479–26485.DOI:10.1039/d0ra03136d
13. X. Kang,X. Y. Cheng,S. Deng*,The bubble problem of the plasma facing material – A finite element study,Nuclear Engineering and Technology 2020,52,2290-2298.DOI:10.1016/j.net.2020.03.020
12. P. A. Maggard*,X. Y. Cheng,S. Deng*,M.-H. Whangbo*,Physical Properties of Molecules and Condensed Materials Governed by Onsite Repulsion,Spin-Orbit Coupling and Polarizability of Their Constituent Atoms,Molecules 2020,25,867.DOI:10.3390/molecules25040867
11. J. Fu,J. Xu,J. Lin,J. Kohler,S. Deng*. “Flat/steep band model” for superconductors containing Bi square nets”. Zeitschriftf rNaturforschung B. 2020,7(1-2):183–190.DOI:10.1515/znb-2019-0191
2019
10. Y. Chi#,J. Xu#,H. G. Xue,Y. P. Zhang,X. L. Chen,M.-H. Whangbo,S. P. Guo*,S. Deng*. Triple-Kagom -layer slabs of mixed-valence rare-earth ions exhibiting quantum spin liquid behaviors: Synthesis and characterization of Eu9MgS2B20O41. J. Am. Chem. Soc. 2019,141 (24),9533-9536. DOI: 10.1021/jacs.9b04627
9. S. P. Guo#,* X. Y. Cheng#,Z. D. Sun,Y. Chi,B. W. Liu,X. M. Jiang,S. F. Li,H. G. Xue,S. Deng*,D. Viola,J. Kohler,G.-C. Guo*. Large second harmonic generation (SHG) effect and high laser‐induced damage threshold (LIDT) observed coexisting in gallium selenide. Angew. Chem. Int. Ed. 2019,58 (24),8087-8091. DOI:10.1002/ange.201902839
8. X. Y. Cheng,M.-H. Whangbo*,M. C. Hong,S. Deng*. Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio. Inorg. Chem. 2019,58,9572. DOI: 10.1021/acs.inorgchem.9b01368
7. Y. P. Zhang,X. Y. Cheng,C. Wu,J. Kohler,S. Deng*. Electronic Structure and Lithium Diffusion in LiAl2(OH)6Cl Studied by First Principle Calculations. Molecules. 2019,24,2667. DOI:10.3390/molecules24142667
2018
6. X. Y. Cheng,M.-H. Whangbo*,G.-C. Guo,M. C. Hong,S. Deng*. The Large Second-Harmonic Generation of LiCs2PO4 is caused by the Metal-Cation- Centered Groups. Angew. Chem. Int. Ed. 2018,57,3933-3937. DOI: 10.1002/anie.201711465
5. J. Xu,X. Y. Cheng,S. Deng*. The high reactive site and the unusually short Sc‐C bond of the scandium phosphinoalkylidene complex,an explanation from first‐principles calculation. Int. J. Quantum Chem. 2018. e25691. DOI: 10.1002/qua.25691
4. M.-H. Whangbo*, S. Deng*,J. Kohler,A. Simon. Interband Electron Pairing for Superconductivity from the Breakdown of the Born-Oppenheimer Approximation. Chem. Phys. Chem. 2018,19,3191–3195. DOI: 10.1002/cphc.201800738
3. E. E. Gordon,X. Y. Cheng,J. Kim,S.-W. Cheong, S. Deng*,M.-H. Whangbo*. Nonequivalent Spin Exchanges of the Hexagonal Spin Lattice Affecting the Low-Temperature Magnetic Properties of RInO3 (R = Gd,Tb,Dy):Importance of Spin-Orbit Coupling for Spin Exchanges between Rare-Earth Cations with Nonzero Orbital Moments. Inorg. Chem. 2018,57,9260-9265. DOI: 10.1021/acs.inorgchem.8b01274
2017
2. X. Y. Cheng,E. E. Gordon,M.-H. Whangbo*,S. Deng*. Superconductivity Induced by Oxygen Doping in Y2O2Bi. Angew. Chem. Int. Ed. 2017,56,10123-10126. DOI: 10.1002/anie.201701427
1. E. E. Gordon,H.-J. Koo,S. Deng*,J. Kohler,and M.-H Whangbo*. Group of Quantum Bits Acting as a Bit Using a Single-Domain Ferromagnet of Uniaxial Magnetic Ions. Chem. Phys. Chem. 2017,18,2147-2150. DOI:10.1002/cphc.201700609
