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RESEARCH PAPER · Angewandte Chemie International Edition · 2018

The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups

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The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered GroupsOriginalCs 3 VO(O 2 ) 2 CO 3 : an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response129ALiZnP2O7 (A = Rb, Cs): Two Mixed Alkali Zinc Pyrophosphates Featuring a [Li2Zn2P4O20]14– Anionic Skeleton34Ba 4 Bi 2 (Si 8−x B 4+x O 29 ) ( x = 0.09): a new acentric metal borosilicate as a promising nonlinear optical material53Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V2 type nonlinear optical crystals17A Niobium Oxyiodate Sulfate with a Strong Second‐Harmonic‐Generation Response Built by Rational Multi‐Component Design114A Niobium Oxyiodate Sulfate with a Strong Second‐Harmonic‐Generation Response Built by Rational Multi‐Component Design25Large Second Harmonic Generation (SHG) Effect and High Laser‐Induced Damage Threshold (LIDT) Observed Coexisting in Gallium Selenide188Large Second Harmonic Generation (SHG) Effect and High Laser‐Induced Damage Threshold (LIDT) Observed Coexisting in Gallium Selenide48Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio26Alkali-earth metal lead( ii ) oxyhalide Ba 27 Pb 8 O 8 Cl 54 exhibiting interesting [Pb 4 Ba 4 O 4 ] 8+ species8Recent progress in selenite and tellurite based SHG materials32Second harmonic generation responses of KH 2 PO 4 : importance of K and breaking down of Kleinman symmetry49Strategies for designing two-dimensional nonlinear optical layers from KBBF and BBO crystals20Strong nonlinear optical effect attained by atom-response-theory aided design in the Na 2 M II MIV2Q 6 (M II = Zn, Cd; M IV = Ge, Sn; Q = S, Se) chalcogenide system27The functionality of tetrahedral units in fluoroxoiodates: fluorine-modulating effects in iodates with lone pair electrons3The partition principles for atomic-scale structures and their physical properties: application to the nonlinear optical crystal material KBe 2 BO 3 F 210Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials37Designing a Deep-UV Nonlinear Optical Fluorooxosilicophosphate127Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials137Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials29Zn3B7O13Cl: A New Deep-Ultraviolet Transparency Nonlinear Optical Crystal with Boracite Structure24Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation7Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence92Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence13Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials41RbMo 2 P 3 O 14 with large birefringence mainly induced by highly distorted [MoO 6 ] in uncommon [Mo 2 P 3 O 14 ] ∞ layers9Uncovering a Functional Motif of Nonlinear Optical Materials by In Situ Electron Density and Wavefunction Studies Under Laser Irradiation39Uncovering a Functional Motif of Nonlinear Optical Materials by In Situ Electron Density and Wavefunction Studies Under Laser Irradiation1Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application167Discovery of First Magnesium Fluorooxoborate with Stable Fluorine Terminated Framework for Deep‐UV Nonlinear Optical Application18Non-π-Conjugated Deep-Ultraviolet Nonlinear Optical Crystal K2Zn3(SO4)(HSO4)2F437A first-principle investigate about the different response of birefringence and SHG from AB3O6 (A = Bi, Sb) compounds5Structure and Origin of the Second-Harmonic Generation Response of Nonlinear Optical Material Sr2Be2B2O713Pushing KTiOPO4-like Nonlinear Optical Sulfates into the Deep-Ultraviolet Spectral Region19Guanidinium Fluorooxoborates as Efficient Metal-free Short-Wavelength Nonlinear Optical Crystals140KCs2Pb2(HCOO)2Cl5: A Lead Formate with Strong Second-Harmonic-Generation Response Obtained by an Anionic Substitution3Material research from the viewpoint of functional motifs103Noncentrosymmetric Rare-Earth Borate Fluoride La2B5O9F3: A New Ultraviolet Nonlinear Optical Crystal with Enhanced Linear and Nonlinear Performance48Prediction of Large Second Harmonic Generation in the Metal-Oxide/Organic Hybrid Compound CuMoO3(p2c)2Orbital projection technique to explore the materials genomes of optical susceptibilities5An Optimized KBe2BO3F2‐Like Structure: The Unity of Deep‐Ultraviolet Transparency, Nonlinear Optical Property, and Ferroelectricity22Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance9Difluoro(oxalato)borates as Short-Wavelength Optical Crystals with Bifunctional [BF 2 C 2 O 4 ] Units38The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation8The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation1Recent progress in borate-based short-wavelength nonlinear optical crystals with boron–oxygen skeleton modification28Tetrahedron-based deep-ultraviolet nonlinear optical crystal with optimized KBe 2 BO 3 F 2 -like structure and disordered cations2Syntheses, characterization and theoretical calculation of the first alkali magnesium pyrophosphate fluorides with a short cutoff edge4Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results24Controlling the Nonlinear Optical Behavior and Structural Transformation with A‐Site Cation in α‐AZnPO4 (A = Li, K)20Partial substitution induced structural transformation and enhanced nonlinear optical properties of Na2GaxIn6-xSe10 (x = 3, 3.76)23Recent advances of inorganic phosphates with UV/DUV cutoff edge and large second harmonic response7Li3B8O13X (X = Cl and Br): Two New Noncentrosymmetric Crystals with Large Birefringence Induced by BO3 Units18The induced polarization enhanced birefringence in AlPS4 family: A first-principles investigation6Design of the Ionic Organic Nonlinear Optical Material NH 4 [LiC 3 H(CH 3 )O 4 ] with Ultrawide Band Gap and Moderate Birefringence79Design of the Ionic Organic Nonlinear Optical Material NH 4 [LiC 3 H(CH 3 )O 4 ] with Ultrawide Band Gap and Moderate Birefringence9First-principles study on AgBi(CrO4)2:An effective infrared nonlinear optical compound3Halide-Induced Band Gap Enhancement from Ba2SnSe4 to KBa2SnSe4Cl2Nonlinear optical inorganic sulfates: The improvement of the phase matching ability driven by the structural modulation41Giant Mid‐Infrared Second‐Harmonic Generation Response in a Densely‐Stacked Van Der Waals Transition‐Metal Oxychloride39Giant Mid‐Infrared Second‐Harmonic Generation Response in a Densely‐Stacked Van Der Waals Transition‐Metal Oxychloride8Nonlinear Optical Mechanism of β‐BaB2O4 Revealed by Experimental Electron Density17Theoretical investigations on ternary defective diamond-like infrared nonlinear optical materials in Be-Ga-Se system18Ultrashort Phase‐Matching Wavelength and Strong Second‐Harmonic Generation in Deep‐UV‐Transparent Oxyfluorides by Covalency Reduction33Ultrashort Phase‐Matching Wavelength and Strong Second‐Harmonic Generation in Deep‐UV‐Transparent Oxyfluorides by Covalency Reduction3Secondary‐Bond‐Driven Construction of a Polar Material Exhibiting Strong Broad‐Spectrum Second‐Harmonic Generation and Large Birefringence9Secondary‐Bond‐Driven Construction of a Polar Material Exhibiting Strong Broad‐Spectrum Second‐Harmonic Generation and Large Birefringence41Chromium iodate: the structure and origin of optical second harmonic generation1Exploring a new short-wavelength nonlinear optical fluoride material featuring unprecedented polar cis -[Zr 6 F 34 ] 10− clusters48Large optical anisotropy in noncentrosymmetric phosphate with pseudo 2D intercalated layer16Centrosymmetric CaBaMF8 and Noncentrosymmetric Li2CaMF8 (M = Zr, Hf): Dimension Variation and Nonlinear Optical Activity Resulting from an Isovalent Cation Substitution-Oriented Design17Record Second-Harmonic Generation and Birefringence in an Ultraviolet Antimonate by Bond Engineering157Designing Strong Polarity and High Configurational Entropy Flexible Units toward Excellent Ultraviolet Nonlinear Optical Materials42The electronic structures and optical properties induced by spin-orbit-coupling in LiPbPO4 compound6Mixed Organic Cation in Chiral Two-Dimensional Organic–Inorganic Hybrid Metal Halides─An Ab Initio Study of Nonlinear Optical (NLO) Properties9NaK5La2(SO4)6: Enhanced Birefringence of Multiple-Alkali Metal Sulfate Systems via Rare Earth Metal-Centered Polyhedra5Toward Strong UV–Vis–NIR Second-Harmonic Generation by Dimensionality Engineering of Zinc Thiocyanates32Equatorial–Axial Conformational Dynamics Enabling Thermoresponsive SHG Switch in a Homochiral Hybrid Compound7Evaluation of microscopic origins of optical responses: based on rigorous atomic space tessellating6The impact of anionic group arrangement on the optical properties of the arsenate series0Insight into the Origin of Second Harmonic Generation and Rational Design in the Metal Halide Borates7The spin–orbit coupling induced stereochemical activity and nonlinear optical response in Pb2BO3X (X = Cl, Br, I)2pH‐Dependent Switching Between Nonlinear‐Optical‐Active Nitrate‐Based Supramolecular Polymorphs27pH‐Dependent Switching Between Nonlinear‐Optical‐Active Nitrate‐Based Supramolecular Polymorphs2Second-Harmonic Generation Response in Nitridophosphates MP2N4 (M = Ge, Sn, Pb) and the Role of Stereochemically Active Lone Pairs6The Influence of Different Group Distortions on the Structure–Property Relationship of Alkali Metal Thiophosphate0Exceptional Second Harmonic Generation in Ultraviolet Nonlinear Optical Oxyfluoroniobate Crystals via Structural Fingerprint Optimization of Polar Chains22Exceptional Second Harmonic Generation in Ultraviolet Nonlinear Optical Oxyfluoroniobate Crystals via Structural Fingerprint Optimization of Polar Chains8Structural Evolution of Hybrid Bismuth-Based Halides toward Enhanced Second-Harmonic Generation Response and Birefringence through Multisite Chemical Substitution7Shape‐Topology‐Driven Design of Deep Ultraviolet Nonlinear Optical Crystals: Engineering [CH 3 PO 3 ]–Metal‐Oxo Layered Frameworks for Enhanced SHG, DUV Transparency3Structural Symmetry and Mixed‐anion Engineering in Halopnictides for Extraordinary Second‐Harmonic Generation6A Deep-Ultraviolet Transparent Nonlinear Optical Hydrogen-Bonded Organic Framework21A universal synthetic strategy for noncentrosymmetric lead oxyhalide frameworks with strong second-harmonic generation0Halogen-ion-driven polymorphs for high-performance nonlinear optical crystalline materials3Orientational control of [IO 3 ] groups enables strong optical anisotropy and second-harmonic generation in noncentrosymmetric Pb(IO 3 ) 20Tailoring linear and nonlinear optical properties of 2D Sc 2 C MXenes via surface termination modulation0Origin of Large Second-Harmonic Generation in Nonpolar Molybdenum Tellurite Compounds0LiK4B(SO4)4: a potential optical crystal for deep ultraviolet zero-order waveplates1Halogen Engineering and Orbital Origins of Large Second-Harmonic Generation in Organic–Inorganic Hybrid Metal Halides2(C 5 H 7 N 2 ) (C 8 H 4 O 4 ) PbBr: Jahn–Teller Distortion‐Induced Tilting of π‐Conjugated Planes Resolving the Second‐Order Polarizability–Structural Anisotropy Conflicts13Cation‐Dominated Second‐Order Nonlinear Optical Response Enabled by π‐Conjugated Guanidinium Derivatives5Ultrawide Bandgap and Record-High Birefringence in a Covalent Beryllium-Organic Framework7Spin-Resolved Second-Harmonic Generation from Europium 4f/5d States in a Weakly Stabilized Metastable Polymorph of Eu 2 P 2 S 60Dual tuning of second-harmonic generation and Rashba-Dresselhaus spin-splitting in chiral hybrid perovskites via halogen-site engineering1A 3 Zr 2 (PS 4 )(P 2 S 7 ) 2 (A = K, Rb, Cs) Synthesized by the Metal Oxide-Boron-Chalcogen Routine: A Series of Zirconium-Based Thiophosphate Nonlinear Optical Crystals Featuring PS 4 Tetrahedron and P 2 S 7 Dimer0Mineral‐Inspired and Computation‐Assisted Rational Design of Polar Gittinsite‐Type Thiophosphates With Exceptional Nonlinear Optical Performance3Record Second-Harmonic Generation and Exceptional Optical Anisotropy in High-Symmetry 1D Polar Perovskites1

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  1. Cs 3 VO(O 2 ) 2 CO 3 : an exceptionally thermostable carbonatoperoxovanadate with an extremely large second-harmonic generation response

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  2. ALiZnP2O7 (A = Rb, Cs): Two Mixed Alkali Zinc Pyrophosphates Featuring a [Li2Zn2P4O20]14– Anionic Skeleton

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  3. Ba 4 Bi 2 (Si 8−x B 4+x O 29 ) ( x = 0.09): a new acentric metal borosilicate as a promising nonlinear optical material

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    Ru‐Ling Tang, Chun‐Li Hu, Fei‐Fei Mao, Jiang-He Feng, Jiang‐Gao Mao

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  4. Size effect and identified superior functional units enhancing second harmonic generation responses on the II-IV-V2 type nonlinear optical crystals

    Chemical Physics · 2018-11-13

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  5. A Niobium Oxyiodate Sulfate with a Strong Second‐Harmonic‐Generation Response Built by Rational Multi‐Component Design

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  6. A Niobium Oxyiodate Sulfate with a Strong Second‐Harmonic‐Generation Response Built by Rational Multi‐Component Design

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  7. Large Second Harmonic Generation (SHG) Effect and High Laser‐Induced Damage Threshold (LIDT) Observed Coexisting in Gallium Selenide

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  8. Large Second Harmonic Generation (SHG) Effect and High Laser‐Induced Damage Threshold (LIDT) Observed Coexisting in Gallium Selenide

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  9. Dependence of the Second-Harmonic Generation Response on the Cell Volume to Band-Gap Ratio

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    Xiyue Cheng, Myung‐Hwan Whangbo, Maochun Hong, Shuiquan Deng

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  10. Alkali-earth metal lead( ii ) oxyhalide Ba 27 Pb 8 O 8 Cl 54 exhibiting interesting [Pb 4 Ba 4 O 4 ] 8+ species

    New Journal of Chemistry · 2019-12-26

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  11. Recent progress in selenite and tellurite based SHG materials

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  12. Second harmonic generation responses of KH 2 PO 4 : importance of K and breaking down of Kleinman symmetry

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  13. Strategies for designing two-dimensional nonlinear optical layers from KBBF and BBO crystals

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  14. Strong nonlinear optical effect attained by atom-response-theory aided design in the Na 2 M II MIV2Q 6 (M II = Zn, Cd; M IV = Ge, Sn; Q = S, Se) chalcogenide system

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  15. The functionality of tetrahedral units in fluoroxoiodates: fluorine-modulating effects in iodates with lone pair electrons

    New Journal of Chemistry · 2020-01-01

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  16. The partition principles for atomic-scale structures and their physical properties: application to the nonlinear optical crystal material KBe 2 BO 3 F 2

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  17. Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials

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  18. Designing a Deep-UV Nonlinear Optical Fluorooxosilicophosphate

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  19. Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials

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  20. Two Pyrophosphates with Large Birefringences and Second‐Harmonic Responses as Ultraviolet Nonlinear Optical Materials

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  21. Zn3B7O13Cl: A New Deep-Ultraviolet Transparency Nonlinear Optical Crystal with Boracite Structure

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  22. Different mechanism of response of asymmetric lone pair electrons around ns2 cations to birefringence and second harmonic generation

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  23. Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence

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  24. Nonlinear Optical Oxythiophosphate Approaching the Good Balance with Wide Ultraviolet Transparency, Strong Second Harmonic Effect, and Large Birefringence

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  25. Computationally assisted multistage design and prediction driving the discovery of deep-ultraviolet nonlinear optical materials

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  26. RbMo 2 P 3 O 14 with large birefringence mainly induced by highly distorted [MoO 6 ] in uncommon [Mo 2 P 3 O 14 ] ∞ layers

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  31. Non-π-Conjugated Deep-Ultraviolet Nonlinear Optical Crystal K2Zn3(SO4)(HSO4)2F4

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  32. A first-principle investigate about the different response of birefringence and SHG from AB3O6 (A = Bi, Sb) compounds

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  33. Structure and Origin of the Second-Harmonic Generation Response of Nonlinear Optical Material Sr2Be2B2O7

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  34. Pushing KTiOPO4-like Nonlinear Optical Sulfates into the Deep-Ultraviolet Spectral Region

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  35. Guanidinium Fluorooxoborates as Efficient Metal-free Short-Wavelength Nonlinear Optical Crystals

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  36. KCs2Pb2(HCOO)2Cl5: A Lead Formate with Strong Second-Harmonic-Generation Response Obtained by an Anionic Substitution

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  37. Material research from the viewpoint of functional motifs

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  38. Noncentrosymmetric Rare-Earth Borate Fluoride La2B5O9F3: A New Ultraviolet Nonlinear Optical Crystal with Enhanced Linear and Nonlinear Performance

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  39. Prediction of Large Second Harmonic Generation in the Metal-Oxide/Organic Hybrid Compound CuMoO3(p2c)

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  40. Orbital projection technique to explore the materials genomes of optical susceptibilities

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  41. An Optimized KBe2BO3F2‐Like Structure: The Unity of Deep‐Ultraviolet Transparency, Nonlinear Optical Property, and Ferroelectricity

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  42. Design of Infrared Nonlinear Optical Compounds with Diamond-like Structures and Balanced Optical Performance

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  43. Difluoro(oxalato)borates as Short-Wavelength Optical Crystals with Bifunctional [BF 2 C 2 O 4 ] Units

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  44. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

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  45. The Microscopic Origin of Second Harmonic Generation Response: The Spatial Structure of Instantaneous Dipole Moments in Electron Excitation

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  46. Recent progress in borate-based short-wavelength nonlinear optical crystals with boron–oxygen skeleton modification

    Materials Chemistry Frontiers · 2023-01-01

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  47. Tetrahedron-based deep-ultraviolet nonlinear optical crystal with optimized KBe 2 BO 3 F 2 -like structure and disordered cations

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  48. Syntheses, characterization and theoretical calculation of the first alkali magnesium pyrophosphate fluorides with a short cutoff edge

    Journal of Molecular Structure · 2023-01-11

    Yanhui Zhang, Aixin Zhu, Hualing Tian, Xiaofeng Gu, Zhi Guo Su

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  49. Phase Competition and Strong SHG Responses of the Li2MIIMIVSe4 Family: Atom Response Theory Predictions versus Experimental Results

    Chemistry of Materials · 2023-01-24

    Wen‐Dong Yao, Xiyue Cheng, Sheng‐Ping Guo, Myung‐Hwan Whangbo, Bohan Ding, Shuiquan Deng

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  50. Controlling the Nonlinear Optical Behavior and Structural Transformation with A‐Site Cation in α‐AZnPO4 (A = Li, K)

    Small · 2023-02-11

    Xianmen He, Lu Qi, Wenyao Zhang, Ruixin Zhang, Xiaoyu Dong, Junhong Ma, Maierhaba Abudoureheman, Qun Jing, Zhaohui Chen

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