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RESEARCH PAPER · CrystEngComm · 2014

Computational design of inorganic nonlinear optical crystals based on a genetic algorithm

Zhenxing Fang, Jing Chie Lin, Rong Liu, Ping Liu, Yi Li, Xin Huang, Kaining Ding, Lixin Ning, Yongfan Zhang

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Computational design of inorganic nonlinear optical crystals based on a genetic algorithmOriginalPressure-tuning the nonlinear-optical properties of AgGaS_2 crystal: a first-principle study11Laser operated optical features in β-BaTeMo2O9:Cr3+ nanocrystallites1Investigations on the growth and characterisation of an isomorphous ammonium tetroxalate dihydrate superacid crystal8Second-order nonlinear optical properties of bulk GeC polytypes, g-GeC and corresponding nanotubes: first-principles calculations23Layer-independent and layer-dependent nonlinear optical properties of two-dimensional GaX (X = S, Se, Te) nanosheets59Peculiar electronic, strong in-plane and out-of-plane second harmonic generation and piezoelectric properties of atom-thick α-M 2 X 3 (M = Ga, In; X = S, Se): role of spontaneous electric dipole orientations87Theoretical perspectives on the structure, electronic, and optical properties of titanosilicates Li 2 M 4 [(TiO)Si 4 O 12 ] (M = K + , Rb + )13Absorption and Mid-IR SHG in Two-Dimensional Halogen and Hydrogen Saturated Silicene Series12Second harmonic generation property of monolayer TMDCs and its potential application in producing terahertz radiation30Indium selenide monolayer: a two-dimensional material with strong second harmonic generation24The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups108The Large Second‐Harmonic Generation of LiCs2PO4 is caused by the Metal‐Cation‐Centered Groups23First-principles study of MoS2 and MoSe2 nanoclusters in the framework of evolutionary algorithm and density functional theory12Computational assessment of promising mid-infrared nonlinear optical materials Mg–IV–V2 (IV = Si, Ge, Sn; V = P, As): a first-principles study16Deep-ultraviolet nonlinear optical materials: Development trend and innovative exploration16Designing Two-Dimensional KBBF Family Second-Harmonic Generation Monolayers19Two-Dimensional Deep-Ultraviolet Beryllium-Free KBe2BO3F2 Family Nonlinear-Optical Monolayer37Tailoring nonlinear optical crystal borophosphate through the introduction of transition metal d orbitals for improving optical anisotropy and SHG response: a first-principles investigation1Tailoring the Linear and Second-Order Nonlinear Optical Responses of the Titanium-MIL-125 Metal–Organic Framework through Ligand Functionalization: A First Principles Study12Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation13Two-dimensional nonlinear optical materials predicted by network visualization14Nonlinear Optical Response in Graphene/WX2 (X = S, Se, and Te) van der Waals Heterostructures43Strategies for designing two-dimensional nonlinear optical layers from KBBF and BBO crystals20Effect of L-asparagine as dopant on the growth and characteristics of ammonium tetroxalate dihydrate single crystal5Large Second Harmonic Generation in Elemental α-Sb and α-Bi Monolayers27Large Out‐of‐Plane Second Harmonic Generation Susceptibility in Penta‐ZnS2 Sheet17Understanding the Linear and Second-Order Nonlinear Optical Properties of UiO-66-Derived Metal–Organic Frameworks: A Comprehensive DFT Study52Janus XM-GaS (M=Si, Ge, Sn; X=N, P) monolayers: Multifunctional properties for photocatalysis, piezoelectricity and second harmonic generation23Salicylideneaniline-Based Covalent Organic Frameworks: A New Family of Multistate Second-Order Nonlinear Optical Switches20Sr6(Li2Cd)A4S16 (A = Ge, Sn): How to Go beyond the Band Gap Limitation via Site-Specific Modification40A melamine-based organic–inorganic hybrid material revealing excellent optical performance and moderate thermal stability75Accurate electronic properties and non-linear optical response of two-dimensional MA2Z494Giant Out-of-Plane Second Harmonic Generation Susceptibility in Janus Group III Chalcogenide Monolayers12Struvite-type AMgPO4·6H2O (A = NH4, K): Two Natural Deep-Ultraviolet Transparent Nonlinear Optical Crystals13Dispersion Property and Evolution of Second Harmonic Generation Pattern in Type-I and Type-II van der Waals Heterostructures16LiB2O3F: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Designed Based on a Boron-Rich Strategy61Investigation on the Effects of MnCl2 Doping on Structural and Optical Properties of DAST Single Crystals as Materials for Second Order Nonlinear Optics12Mechanical and nonlinear optical properties of two-dimensional LiXY2 (X=Al, Ga, In; Y S, Se, Te) monolayers9Phase Matchability Transformation in the Infrared Nonlinear Optical Materials with Diamond‐Like Frameworks63Anisotropic Second-Harmonic Generation Induced by Reduction of In-Plane Symmetry in 2D Materials with Strain Engineering42Quaternary Noncentrosymmetric Rare-Earth Sulfides Ba4RE2Cd3S10 (RE = Sm, Gd, or Tb): A Joint Experimental and Theoretical Investigation17Driving Nonlinear Optical Activity with Dipolar 2-Aminopyrimidinium Cations in (C4H6N3)+(H2PO3)−116The dependence of crystal structure and ultraviolet nonlinear optical property of KBe2BO3F2 by density functional theory and π-conjugate confinement2Basic formulation and first-principles implementation of nonlinear magneto-optical effects42Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach111Nonlinear optical and detonation properties of semiorganic nitrate crystal C6H14N2(NO3)3·H3O8Dramatically Enhanced Second Harmonic Generation in Janus Group‐III Chalcogenide Monolayers34RbBiP2S6: A Promising IR Nonlinear Optical Material with a Giant Second-Harmonic Generation Response Designed by Aliovalent Substitution80Accurately Controlling Angle-Resolved Second Harmonic Generation by Stacking Orders from a MoS2 Homobilayer9Coordination metal effect on the nonlinear optical properties and biological activity of double selenates8Hydrogen Bond-Driven Order–Disorder Phase Transition in the Near-Room-Temperature Nonlinear Optical Switch [Ag(NH3)2]2SO424Periodically Poled Monolayer Lithium Niobate for Photonic Chips of Quantum Devices4New lead-iodide formates with a strong second-harmonic generation response and suitable birefringence obtained by the substitution strategy8Role of large Rashba spin-orbit coupling in second-order nonlinear optical effects of polar BiB3O627Large second harmonic generation in a penta-CdO 2 sheet exfoliated from its bulk phase16Three-dimensional porous borocarbonitride composed of pentagonal motifs as a high-performance pyroelectric material0First-principles evaluation of the second harmonic generation response of reference organic and inorganic crystals8Tuning of Second-Harmonic Generation in Zn-Based Metal–Organic Frameworks by Controlling the Structural Interpenetrations: A First-Principles Investigation15Rational Design of a Rare‐Earth Oxychalcogenide Nd3[Ga3O3S3][Ge2O7] with Superior Infrared Nonlinear Optical Performance64Zn2BS3Br: An Infrared Nonlinear Optical Material with Significant Dual-Property Enhancements Designed through a Template Grafting Strategy20Nonlinear optical crystals KPb3(3-C5H4NCOO)2Br5 and KPb3(3-C5H4NCOO)2Cl3Br2 with new Pb-centered nitrogen-halide polyhedrons obtained by the halide anionic substitution4Structural Symmetry-Breaking-Driven Giant Optical Second Harmonic Generation in Janus Monolayer ReSSe13Breaking Through the Trade‐Off Between Wide Band Gap and Large SHG Coefficient in Mercury‐Based Chalcogenides for IR Nonlinear Optical Application49Regulating the key performance parameters for Hg-based IR NLO chalcogenides via bandgap engineering strategy26Design of alkali lead oxybromides with a strong second-harmonic generation response and large birefringence1Investigation of nonlinear optical properties in α-A 2 BB′O 6 (A = Li, Na, K; B = Ti, Zr, Hf; B′ = Se, Te) by first-principles calculations3Theoretical Investigation of Structural, Electronic and Optical Properties of Cs3MoO4(HCO3) with NLO Active Functional Units2A2Pb3[H2N(CH2COO)2]3Cl5 (A = K, Rb): Porous Crystals Constructed on [Pb3Cl5O6] Clusters with Comprehensive Nonlinear Optical Performance3The first Hg-based oxychalcogenide Sr2HgGe2OS6: Achieving balanced IR nonlinear optical properties through synergistic cation and anion substitution28Theoretical insight on structure, electronic, and optical properties of two d 0–d 10 electron transition-metal oxyhalides SHG materials2Out-of-plane Emission Dipole of Second Harmonic Generation in Odd- and Even-layered vdWs Janus Nb3SeI715In-Plane Sliding Ferroelectricity Realized in Penta-PdSe2/Penta-PtSe2 van der Waals Heterostructure21Accurate prediction of second harmonic generation coefficients using graph neural networks11High Solar Energy Utilization and Second-Order Nonlinear Optical Response of the Janus MoSTe/WSeTe vdW Heterostructure8LiLnGeS 4 (Ln=La−Nd): Designing High Performance Infrared Nonlinear Optical Sulfides through “Band Reformation of AGS”37LiLnGeS 4 (Ln=La−Nd): Designing High Performance Infrared Nonlinear Optical Sulfides through “Band Reformation of AGS”5Carbonatoperoxovanadates with Strong Second‐Harmonic Generation: Insights from First‐Principles Calculations on Anisotropic Structures and Optical Parameters0Balanced IR Nonlinear Optical Performance Achieved by Cation–Anion Module Cosubstitution in V-Based Salt-Inclusion Oxychalcogenides22Topology-guided design of the first 3D penta-COFs with superior ultraviolet optical response2Metallic Sliding Ferroelectricity in Trilayer Penta‐NiN28Artificial Stacking Dependences of Band Structures and Second-Harmonic Generations in Bilayer Hexagonal Boron Nitride7Nonbonding Electron Inversion‐Driven Structural Engineering: Synergistic Enhancement of Linear and Nonlinear Optical Properties3Nonbonding Electron Inversion‐Driven Structural Engineering: Synergistic Enhancement of Linear and Nonlinear Optical Properties26Strain-Driven Symmetry Breaking and Enhanced SHG in Centrosymmetric 1T-PtS29Evolution of Second Harmonic Generation of WXO (X = S, Se, Te) under Strain for Real-Time Strain Detectors: A First-Principles Investigation8Theoretical investigation of noncentrosymmetric Ruddlesden-Popper germanium perovskites Cs 2 Ge X 4 ( X = Cl , Br, and I) for second harmonic generation0Chiral Lead-Oxyiodide Nonlinear Optical Crystals Constructed on l -Malate Groups5Excellent nonlinear optical effects in the MoS 2 /CrOCl heterojunction1LiPb3GeS4Br3：含孤对电子功能化超四面体的红外非线性光学晶体（特邀）0Tailoring linear and nonlinear optical properties of 2D Sc 2 C MXenes via surface termination modulation0Giant second harmonic generation in black phosphorene-based Janus monolayers0Enhanced Infrared Second-Harmonic Generation and Shift Current in As/SnS 2 van der Waals Heterostructure via Symmetry Engineering0Quantum Coherent Control of Giant Injection Photocurrent from Destructive Interference of Second‐Order Nonlinear Optical Responses0

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  1. Pressure-tuning the nonlinear-optical properties of AgGaS_2 crystal: a first-principle study

    Optical Materials Express · 2015-07-08

    Yi Li, Jing Chie Lin, Zhenxing Fang, Mei Qiu, Xin Huang, Kaining Ding, Wenkai Chen, Yongfan Zhang

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  2. Laser operated optical features in β-BaTeMo2O9:Cr3+ nanocrystallites

    Journal of Alloys and Compounds · 2015-07-13

    A. Majchrowski, Leszek Roman Jaroszewicz, A.O. Fedorchuk, Ivan V. Kityk

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  3. Investigations on the growth and characterisation of an isomorphous ammonium tetroxalate dihydrate superacid crystal

    Optik · 2016-01-22

    Eunice Jerusha, R. Infant Shyam Kumar, S. Shahil Kirupavathy, R. Gopalakrishnan

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  4. Second-order nonlinear optical properties of bulk GeC polytypes, g-GeC and corresponding nanotubes: first-principles calculations

    Physical Chemistry Chemical Physics · 2016-12-14

    Lei Hu, Dongshan Wei

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  5. Layer-independent and layer-dependent nonlinear optical properties of two-dimensional GaX (X = S, Se, Te) nanosheets

    Physical Chemistry Chemical Physics · 2017-01-01

    Lei Hu, Xuri Huang, Dongshan Wei

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  6. Peculiar electronic, strong in-plane and out-of-plane second harmonic generation and piezoelectric properties of atom-thick α-M 2 X 3 (M = Ga, In; X = S, Se): role of spontaneous electric dipole orientations

    RSC Advances · 2017-01-01

    Lei Hu, Xuri Huang

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  7. Theoretical perspectives on the structure, electronic, and optical properties of titanosilicates Li 2 M 4 [(TiO)Si 4 O 12 ] (M = K + , Rb + )

    Physical Chemistry Chemical Physics · 2017-01-01

    Jinyu Hu, Zuju Ma, Rongjian Sa, Yongfan Zhang, Kechen Wu

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  8. Absorption and Mid-IR SHG in Two-Dimensional Halogen and Hydrogen Saturated Silicene Series

    The Journal of Physical Chemistry C · 2017-11-14

    Guoyu Yang, Kechen Wu

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  9. Second harmonic generation property of monolayer TMDCs and its potential application in producing terahertz radiation

    The Journal of Chemical Physics · 2017-12-26

    Lei Hu, Dongshan Wei, Xuri Huang

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  10. Indium selenide monolayer: a two-dimensional material with strong second harmonic generation

    CrystEngComm · 2018-01-01

    Jing Chie Lin, Zhenxing Fang, Huilin Tao, Yi Li, Xin Huang, Kaining Ding, Shuping Huang, Yongfan Zhang

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

    Angewandte Chemie International Edition · 2018-02-26

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

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

    Angewandte Chemie · 2018-02-26

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

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  13. First-principles study of MoS2 and MoSe2 nanoclusters in the framework of evolutionary algorithm and density functional theory

    Chemical Physics Letters · 2018-03-07

    Zohreh Hashemi, Shohreh Rafiezadeh, Roohollah Hafizi, S. Javad Hashemifar, Hadi Akbarzadeh

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  14. Computational assessment of promising mid-infrared nonlinear optical materials Mg–IV–V2 (IV = Si, Ge, Sn; V = P, As): a first-principles study

    Materials Research Express · 2018-03-12

    Jianping Xiao, Shifu Zhu, Beijun Zhao, Baojun Chen, Hui Liu, Z. Y. He

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  15. Deep-ultraviolet nonlinear optical materials: Development trend and innovative exploration

    Chinese Science Bulletin (Chinese Version) · 2018-03-22

    Minqiang Gai, Ying Wang, Shilie Pan

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  16. Designing Two-Dimensional KBBF Family Second-Harmonic Generation Monolayers

    The Journal of Physical Chemistry C · 2018-03-22

    Guoyu Yang, Kechen Wu

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  17. Two-Dimensional Deep-Ultraviolet Beryllium-Free KBe2BO3F2 Family Nonlinear-Optical Monolayer

    Inorganic Chemistry · 2018-06-08

    Guoyu Yang, Kechen Wu

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  18. Tailoring nonlinear optical crystal borophosphate through the introduction of transition metal d orbitals for improving optical anisotropy and SHG response: a first-principles investigation

    Materials Research Express · 2018-08-06

    Jinyu Hu, Jing Wei, Yongfan Zhang, Qiaohong Li, Kechen Wu

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  19. Tailoring the Linear and Second-Order Nonlinear Optical Responses of the Titanium-MIL-125 Metal–Organic Framework through Ligand Functionalization: A First Principles Study

    The Journal of Physical Chemistry C · 2018-12-13

    Bi‐Lian Ni, Xu Cai, Jing Chie Lin, Yi Li, Shuping Huang, Zhaohui Li, Yongfan Zhang

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  20. Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

    RSC Advances · 2019-01-01

    Lei Hu, Wencai Yi, Jianting Tang, Tongde Rao, Zuju Ma, Chuanbo Hu, Lei Zhang, Tingzhen Li

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  21. Two-dimensional nonlinear optical materials predicted by network visualization

    Molecular Systems Design & Engineering · 2019-01-01

    Guoyu Yang, Kechen Wu

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  22. Nonlinear Optical Response in Graphene/WX2 (X = S, Se, and Te) van der Waals Heterostructures

    The Journal of Physical Chemistry Letters · 2019-04-11

    Chuan He, Qiyi Zhao, Yuanyuan Huang, Lipeng Zhu, Sujuan Zhang, Jintao Bai, Xinlong Xu

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

    Molecular Systems Design & Engineering · 2020-01-01

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  24. Effect of L-asparagine as dopant on the growth and characteristics of ammonium tetroxalate dihydrate single crystal

    Materials Science-Poland · 2020-01-29

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  25. Large Second Harmonic Generation in Elemental α-Sb and α-Bi Monolayers

    The Journal of Physical Chemistry C · 2020-02-07

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  26. Large Out‐of‐Plane Second Harmonic Generation Susceptibility in Penta‐ZnS2 Sheet

    Advanced Theory and Simulations · 2020-03-29

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  27. Understanding the Linear and Second-Order Nonlinear Optical Properties of UiO-66-Derived Metal–Organic Frameworks: A Comprehensive DFT Study

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    Bi‐Lian Ni, Weiming Sun, Jie Kang, Yongfan Zhang

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  28. Janus XM-GaS (M=Si, Ge, Sn; X=N, P) monolayers: Multifunctional properties for photocatalysis, piezoelectricity and second harmonic generation

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  29. Salicylideneaniline-Based Covalent Organic Frameworks: A New Family of Multistate Second-Order Nonlinear Optical Switches

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  30. Sr6(Li2Cd)A4S16 (A = Ge, Sn): How to Go beyond the Band Gap Limitation via Site-Specific Modification

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  31. A melamine-based organic–inorganic hybrid material revealing excellent optical performance and moderate thermal stability

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  32. Accurate electronic properties and non-linear optical response of two-dimensional MA2Z4

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  33. Giant Out-of-Plane Second Harmonic Generation Susceptibility in Janus Group III Chalcogenide Monolayers

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  34. Struvite-type AMgPO4·6H2O (A = NH4, K): Two Natural Deep-Ultraviolet Transparent Nonlinear Optical Crystals

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  35. Dispersion Property and Evolution of Second Harmonic Generation Pattern in Type-I and Type-II van der Waals Heterostructures

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  36. LiB2O3F: A Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Designed Based on a Boron-Rich Strategy

    Chemistry of Materials · 2021-06-14

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  37. Investigation on the Effects of MnCl2 Doping on Structural and Optical Properties of DAST Single Crystals as Materials for Second Order Nonlinear Optics

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  38. Mechanical and nonlinear optical properties of two-dimensional LiXY2 (X=Al, Ga, In; Y S, Se, Te) monolayers

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  39. Phase Matchability Transformation in the Infrared Nonlinear Optical Materials with Diamond‐Like Frameworks

    Advanced Optical Materials · 2021-12-30

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  40. Anisotropic Second-Harmonic Generation Induced by Reduction of In-Plane Symmetry in 2D Materials with Strain Engineering

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  41. Quaternary Noncentrosymmetric Rare-Earth Sulfides Ba4RE2Cd3S10 (RE = Sm, Gd, or Tb): A Joint Experimental and Theoretical Investigation

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  42. Driving Nonlinear Optical Activity with Dipolar 2-Aminopyrimidinium Cations in (C4H6N3)+(H2PO3)−

    Chemistry of Materials · 2022-02-08

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  43. The dependence of crystal structure and ultraviolet nonlinear optical property of KBe2BO3F2 by density functional theory and π-conjugate confinement

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  44. Basic formulation and first-principles implementation of nonlinear magneto-optical effects

    Physical review. B./Physical review. B · 2022-02-10

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  45. Toward the Rational Design of Mid‐Infrared Nonlinear Optical Materials with Targeted Properties via a Multi‐Level Data‐Driven Approach

    Advanced Functional Materials · 2022-03-03

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  46. Nonlinear optical and detonation properties of semiorganic nitrate crystal C6H14N2(NO3)3·H3O

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  47. Dramatically Enhanced Second Harmonic Generation in Janus Group‐III Chalcogenide Monolayers

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  48. RbBiP2S6: A Promising IR Nonlinear Optical Material with a Giant Second-Harmonic Generation Response Designed by Aliovalent Substitution

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  49. Accurately Controlling Angle-Resolved Second Harmonic Generation by Stacking Orders from a MoS2 Homobilayer

    The Journal of Physical Chemistry C · 2022-06-17

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  50. Coordination metal effect on the nonlinear optical properties and biological activity of double selenates

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