Quantum crystallography or electronic structure crystallography.

An experimental crystallographic science that aims to study the electronic structures in real and momentum (or energy) space, combining experimental methods of X-ray/neutron/electron scattering and energy spectroscopy, it is an interdisciplinary discipline in the current frontier of crystallography. The intrinsic properties of a material are mainly determined by its electronic structure, which can be described in terms of electron density, electron wavefunction, or electron density matrix, where the Fourier transform (structure factor) of the electron density can be determined by scattering experiments. Therefore, a material’s electron density can be obtained experimentally, and the electron density can be referred to as the experimental electron density. Moreover, by building a suitable theoretical model and using certain refinement techniques, the experimental electron wavefunction or experimental electron density matrix of a material can be further reconstructed to compute the material’s physical and chemical properties.

We have open positions for master and doctoral students in the field. For PhD student applicants, a master degree in Chemistry or Physics is required. 

He received a Ph.D. in Inorganic Chemistry from FJIRSM in 2011.

From 2011 to 2015, he was a postdoctoral researcher in physics at Nanjing University and in chemistry at the Technical University of Munich, Germany

Crystallography

(0) Long-Qi Yang, Xiao-Ming Jiang,* Yu Chen, Bin-Wen Liu, and Guo-Cong Guo*, Nonlinear Optical Mechanism of beta-BaB2O4 Revealed by Experimental Electron Density, Adv. Optical Mater. 2023, 2301897.

(1) Jiang, X.-M.; Deng, S.; Whangbo, M.-H.; Guo, G.-C.* Material Research from the Viewpoint of Functional Motifs. Natl. Sci. Rev. 2022, DOI: 10.1093/nsr/nwac017.

(2) Liu, B.-W.; Pei, S.-M.; Jiang, X.-M.* and Guo, G.-C.* Broad Transparency and Wide Band Gap Achieved in Magnetic Infrared Nonlinear Optical Chalcogenide by Suppressing d-d Transitions. Mater. Horiz. 2022, DOI: 10.1039/D2MH00060A.

(3) Jiang, X.-M.; Lin, S.-J.; He, C.; Liu, B.-W.; Guo, G.-C.* Uncovering Functional Motif of Nonlinear Optical Material by In Situ Electron Density and Wavefunction Studies Under Laser Irradiation. Angew. Chem. Int. Ed. 2021, 60, 11799-11803.

(4) Liu, B.-W.; Jiang, X.-M.*; Pei, S.-M.; Chen, W.-F.; Yang L.-Q. and Guo, G.-C.* Balanced infrared nonlinear optical performance achieved by modulating the covalency and ionicity distributions in the electron localization function map. Mater. Horiz. 2021, 8, 3394 – 3398.

(5) Liu, B.-W.; Jiang, X.-M.*; Li, B.-X.; Zeng, H.-Y. and Guo, G.-C.* Li[LiCs₂Cl][Ga₃S₆]: A Nanoporous Framework of GaS₄ Tetrahedra with Excellent Nonlinear Optical Performance, Angew. Chem. Int. Ed. 2020, 59, 4856-4859.

(6) Liu, B.-W.; Jiang, X.-M.*; Zeng, H.-Y.; and Guo, G.-C.* [ABa₂Cl][Ga₄S₈] (A = Rb, Cs): Wide-Spectrum Nonlinear Optical Materials Obtained by Polycation-Substitution-Induced Nonlinear Optical (NLO)-Functional Motif Ordering. J. Am. Chem. Soc. 2020, 142, 10641.

(7)  Jiang, X.-M.; Zhang, M.-J.; Zeng, H.-Y.; Guo, G.-C. and Huang, J.-S. Inorganic Supramolecular Compounds with 3-D Chiral Frameworks Show Potential as both Mid-IR Second-Order Nonlinear Optical and Piezoelectric Materials. J. Am. Chem. Soc. 2011, 133, 3410–3418.

(8) Liu, B.-W.; Hu, C.-L.; Zeng, H.-Y.; Jiang, X.-M.* and Guo, G.-C.* Creating Strong SHG Responses by Strengthening both Static and Induced Contributions via the High Orientation of Tetrahedral Functional Motifs in Polyselenide A₂Ge₄Se₁₀ (A = Rb, Cs), Adv. Optical. Mater, 2018, 1800156.

(9) Liu, B.-W.; Jiang, X.-M.*; Zeng, H.-Y.; and Guo, G.-C.* Phase Matching Achieved by Bandgap Widening in Infrared Nonlinear Optical Materials [ABa₃Cl₂][Ga₅S₁₀] (A = K, Rb, and Cs). CCS Chem. 2020, 2, 964-973.

(10) Chen, W.-F.; Liu, B.-W.; Pei, S.-M.; Yan, Q.-N.; Jiang, X.-M.* and Guo, G.-C.* ASb₅S₈ (A = K, Rb, and Cs): Thermal Switching of Infrared Nonlinear Optical Properties across the Crystal/Glass Transformation. Chem. Mater. 2021, 33, 10, 3729–3735.

(11) Pei, S.-M.; Liu, B.-W.; Jiang, X.-M.*; Zou, Y.-Q.; Chen, W.-F.; Yan, Q.-N. and Guo, G.-C.* Superior Infrared Nonlinear Optical Performance Achieved by Synergetic Functional Motif and Vacancy Site Modulations. Chem. Mater. 2021, 33, 8831–8837.

(12) Ye, R.; Liu, B.-W.; Jiang, X.-M.*; Lu, J.; Zeng, H.-Y. and Guo, G.-C.* AMnAs3S6 (A = Cs, Rb): Phase-Matchable Infrared Nonlinear Optical Functional Motif [As₃S₆]^3- Obtained via Surfactant-Thermal Method. ACS Appl. Mater. Interfaces. 2020. 12, 53950-53956.

(13) Li, S.-F.; Jiang, X.-M.*; Fan, Y.-H.; Liu, B.-W.; Zeng, H.-Y. and Guo, G.-C.* New Strategy for Designing Promising Mid-infrared Nonlinear Optical Materials: Narrowing Band Gap for Large Nonlinear Optical Efficiency and Reducing Thermal Effect for High Laser-induced Damage Threshold, Chemical Science, 2018, 9, 5700-5708.

(14) Li, S.-F.; Jiang, X.-M.*; Liu, B.-W.; Yan, D.; Lin, C.-S.; Zeng, H.-Y. and Guo, G.-C.* Super-Polyhedra-built SHG Materials Exhibit Large Mid-Infrared Conversion Efficiencies and High Laser-induced Damage Thresholds, Chem. Mater., 2017, 29, 1796–1804.

(15) Liu, B.-W.; Zhang, M.-Y.; Jiang, X.-M.*; Li, S.-F.; Zeng, H.-Y.; Wang, G.-Q.; Fan, Y.-H.; Su, Y.-F.; Li, C.; Guo, G.-C.* and Huang, J.-S. Large Second-Harmonic Generation Responses Achieved by the Dimeric [Ge₂Se₄(μ-Se₂)]⁴⁻ Functional Motif in Polar Polyselenides A4Ge4Se12 (A = Rb, Cs), Chem. Mater. 2017, 29, 9200−9207.

(16) Liu, B.-W.; Zeng, H.-Y.; Jiang, X.-M.; Wang, G.-E; Li, S.-F.; Xu L. and Guo, G.-C.* [A₃X][Ga₃PS₈] (A = K, Rb; X = Cl, Br): Promising IR Nonlinear Optical Materials Exhibiting Concurrently Strong Second-Harmonic Generation and High Laser Induced Damage Thresholds. Chem, Sci. 2016, 7, 6273–6277.

(17) Jiang, X.-M.; Guo, S.-P.; Zeng, H.-Y.; Zhang, M.-J. and Guo, G.-C.* Large Crystal Growth and New Crystal Exploration of Mid-Infrared Second-Order Nonlinear Optical Materials, Struct. Bond. 2012, 145, 1–44.

Experimental electronic structure characterization and structure-property relationships of functional materials, and theory and methods in crystallography.