Yi Rao

Publications | Books

• Subir, M., Rao, Y., (2022). Environmental Interfacial Spectroscopy. ACS In Focus

Publications | Book Chapters

An asterisk (*) at the end of a publication indicates that it has not been peer-reviewed.

Publications | Journal Articles

Academic Journal

• Sher, H., Wang, H., Ullah, H.,    Trinh Phan, T.., Jesse  Brown, B..,   Tuan Trinh, M.., Rao, Y., Zhan, J., (2025). New Insights Into Curcumin Behavior After Its Biosynthesis in Engineered <i>Escherichia coli</i> Through Spectroscopic and Spatial Analysis. Phytochemical Analysis, doi: 10.1002/pca.70041
• Debow, S., Shen, Z., Arjun Sathyan Kulathuvayal, , Song, F., Zhang, T., Fisher, H., Jesse Brown, B.., Qian, Y., Huang-Fu, Z., Wang, H., Zander, Z., Mark Mirotznik, S.., Robert Opila, L.., Su, Y., Rao, Y., (2025). Interface Catalysts of In Situ-Grown TiO₂/MXenes for High-Faraday-Efficiency CO₂ Reduction. Molecules, doi: 10.3390/molecules30194025
• Jesse Brown, B.., Ji, X., Rui, J., Rao, Y., Huang, X., Yang, Y., Garcia-Borràs, M., James Guan Zhang, , Chen, X., Shen, X., Xiao, Y., (2025). Enantioconvergent benzylic C(sp3)‒N coupling with a copper-substituted nonheme enzyme. Science, doi: 10.1126/science.adt5986
• Schmidt, S., Fisher, H., Li, X., Jesse Brown, B.., Qian, Y., Van Malmquist, , Harutyunyan, A., Chen, G., Rao, Y., (2025). Heterojunction Engineering of All-Inorganic CsPbI3 Perovskite for High-Responsivity SWIR Photodetectors Performed at Room Temperature. Materials and Interfaces, doi: 10.53941/mi.2025.100023
• Huang-Fu, Z., Qian, Y., Jesse Brown, B.., Rao, Y., (2025). Orientational and Solvent Couplings of Molecules at Interfaces by Interface-Specific Two-Dimensional Vibrational-Electronic (i2D-VE) Spectroscopy. The Journal of Physical Chemistry Letters, doi: 10.1021/acs.jpclett.5c01570
• Wang, H., Fisher, H., Huang-Fu, Z., Jesse Brown, B.., Zhang, T., Song, F., Qian, Y., Rao, Y., (2025). Orientational Geometry, Surface Density, and Binding Free Energy of Intermediates as Full Descriptors for Electrochemical CO₂ Reduction at Metal Surfaces. Journal of the American Chemical Society, doi: 10.1021/jacs.5c04276
• Jesse Brown, B.., Qian, Y., Wang, H., Fisher, H., Huang-Fu, Z., Faye McNeill, V.., Rao, Y., (2025). Heterogeneous Adsorption of Volatile Organic Compounds to Aerosol Particle Surfaces Probed with <i>In Situ</i> Surface Vibrational Sum Frequency Scattering. The Journal of Physical Chemistry Letters, doi: 10.1021/acs.jpclett.5c00575
• Song, F., Ding, X., Wan, Y., Zhang, T., Yin, G., Jesse Brown, B.., Rao, Y., (2025). Interface Charge Transfer of Heteroatom Boron Doping Cobalt and Cobalt Nitride for Boosting Water Oxidation. The Journal of Physical Chemistry Letters, doi: 10.1021/acs.jpclett.4c03374
• Qian, Y., Huang-Fu, Z., Jesse Brown, B.., Rao, Y., (2025). Development of Interface-Specific Two-Dimensional Vibrational–Electronic (i2D-VE) Spectroscopy for Vibronic Couplings at Interfaces. Spectroscopy Journal, doi: 10.3390/spectroscj3010001
• Howard, C., Wang, H., Jesse Brown, B.., Rao, Y., Hou, L., (2025). Binding Strength and Transport Kinetics of Organic Dyes into Different Live Diatoms Using Second Harmonic Scattering Spectroscopy. ACS Applied Bio Materials, doi: 10.1021/acsabm.4c01191
• Howard, C., Wang, H., Brown, J.B, Rao, Y., Hou, L., (2024). Binding Strength and Transport Kinetics of Organic Dyes into Different Live Diatoms Using Second Harmonic Scattering Spectroscopy. ACS Applied Bio Materials, 8:1
• Huang-Fu, Z., Tkachenko, N., Qian, Y., Zhang, T., Brown, J., Harutyunyan, A., Chen, G., Rao, Y., (2024). Conical Intersections at Interfaces Revealed by Phase-Cycling Interface-Specific Two-Dimensional Electronic Spectroscopy (i2D-ES). Journal of the American Chemical Society, doi: 10.1021/jacs.4c06035
• Brown, J., Qian, Y., Wang, H., Zhang, T., Huang-Fu, Z., Rao, Y., (2024). Quantitative Signal Analysis of Sum-Frequency Scattering Experiments from Aerosol Surfaces. Analytical Chemistry, doi: 10.1021/acs.analchem.4c02397
• Zhang, T., Brown, J., Fisher, H., Liebes, M., Huang-Fu, Z., Qian, Y., Rao, Y., (2024). Surface states of photoelectrodes by surface-specific steady-state and time-resolved sum frequency spectroscopies^†. Chinese Journal of Chemical Physics, doi: 10.1063/1674-0068/cjcp2312133
• Rao, Y., (2024). In-plane orientational motions of the functional groups of molecules at the air/water interface by time-resolved vibrational sum frequency generation. The Journal of Chemical Physics
• Rao, Y., (2024). Two-Dimensional MXene Flakes with Large Second Harmonic Generation and Unique Surface Responses. The Journal of Physical Chemistry Letters
• Huang-Fu, Z., Qian, Y., Zhang, T., Jesse Brown, B.., Rao, Y., (2024). Development of phase-cycling interface-specific two-dimensional electronic sum frequency generation (2D-ESFG) spectroscopy. The Journal of Chemical Physics, doi: 10.1063/5.0227560
• Qian, Y., Huang-Fu, Z., Li, H., Zhang, T., Li, X., Schmidt, S., Fisher, H., Jesse Brown, B.., Harutyunyan, A., Chen, H., Chen, G., Rao, Y., (2024). Unleashing the Potential: High Responsivity at Room Temperature of Halide Perovskite-Based Short-Wave Infrared Detectors with Ultrabroad Bandwidth. JACS Au, doi: 10.1021/jacsau.4c00621
• Pozdeev, A., Boldyrev, A., Rao, Y., (2023). Chemical bonding in lead anionic clusters. Polyhedron, doi: 10.1016/j.poly.2023.116572
• Huang-Fu, Z., Qian, Y., Deng, G., Zhang, T., Schmidt, S., Brown, J., Rao, Y., (2023). Development of Two-Dimensional Electronic-Vibrational Sum Frequency Generation (2D-EVSFG) for Vibronic and Solvent Couplings of Molecules at Interfaces and Surfaces. ACS Physical Chemistry Au, doi: 10.1021/acsphyschemau.3c00011
• Pozdeev, A., Rublev, P., Boldyrev, A., Rao, Y., (2023). Global Minimum Search and Bonding Analysis of Tl₂H_x and Tl₃H_y (x=0–6; y=0–5) Series. ChemPhysChem, doi: 10.1002/cphc.202300332
• Brown, J., Qian, Y., Huang-Fu, Z., Zhang, T., Wang, H., Rao, Y., (2023). In Situ Probing of the Surface Properties of Droplets in the Air. Langmuir, doi: 10.1021/acs.langmuir.3c00875
• Song, F., Debow, S., Zhang, T., Qian, Y., Huang-Fu, Z., Munns, K., Schmidt, S., Fisher, H., Brown, J., Su, Y., Zander, Z., DeLacy, B., Mirotznik, M., Opila, R., Rao, Y., (2023). Interface Catalysts of Ni₃Fe₁ Layered Double Hydroxide and Titanium Carbide for High-Performance Water Oxidation in Alkaline and Natural Conditions. Journal of Physical Chemistry Letters, doi: 10.1021/acs.jpclett.3c00655
• Huang-Fu, Z., Qian, Y., Zhang, T., Deng, G., Brown, J., Fisher, H., Schmidt, S., Chen, H., Rao, Y., (2023). Orientational Coupling of Molecules at Interfaces Revealed by Two-Dimensional Electronic-Vibrational Sum Frequency Generation (2D-EVSFG). JACS Au, doi: 10.1021/jacsau.3c00074
• Qian, Y., Brown, J., Wang, H., Huang-Fu, Z., Zhang, T., Narouei, F., McNeill, V., Rao, Y., (2023). Partitioning of Formic and Acetic Acids to the Gas/Aerosol Interface. ACS Earth and Space Chemistry, doi: 10.1021/acsearthspacechem.3c00024
• Qian, Y., Brown, J., Huang-Fu, Z., Zhang, T., Wang, H., Wang, S., Dadap, J., Rao, Y., (2023). Reply to: A discrepancy of 10⁷ in experimental and theoretical density detection limits of aerosol particles by surface nonlinear light scattering. Communications Chemistry, doi: 10.1038/s42004-023-00904-7
• Deng, G., Jesse Brown, B.., Fisher, H., Huang-Fu, Z., Qian, Y., Zhang, T., Harutyunyan, A., Chen, H., Chen, G., Rao, Y., (2023). The anisotropic nature of singlet fission in single crystalline organic semiconductors. Chemical Physics Reviews, doi: 10.1063/5.0166062
• Song, F., Debow, S., Zhang, T., Qian, Y., Huang-fu, Z., Munns, K., Schmidt, S., Fisher, H., Brown, J.B, Su, Y., Zander, Z., DeLacy, B.G, Mirotznik, M.S, Opila, R.L, Rao, Y., (2023). Interface catalysts of Ni3Fe1 layered double hydroxide and titanium carbide for high-performance water oxidation in alkaline and natural conditions. The Journal of Physical Chemistry Letters
• Fang, H., Wilhelm, M., Ma, J., Rao, Y., Kuhn, D., Zander, Z., Delacy, B., Dai, H., (2022). Ag nanoplatelets as efficient photosensitizers for TiO₂nanorods. Journal of Chemical Physics, doi: 10.1063/5.0074322
• Song, F., Zhang, T., Zhou, D., Sun, P., Lu, Z., Bian, H., Dang, J., Gao, H., Qian, Y., Li, W., Jiang, N., Dummer, H., Shaw, J., Chen, S., Chen, G., Sun, Y., Rao, Y., (2022). Charge Transfer of Interfacial Catalysts for Hydrogen Energy. ACS Materials Letters, doi: 10.1021/acsmaterialslett.2c00143
• Qian, Y., Zhang, T., Li, X., Rao, Y., Chen, H., (2022). Herzberg-Teller Effect in Single-Crystalline Hexacene at Finite Temperatures. Journal of Physical Chemistry C, doi: 10.1021/acs.jpcc.1c10253
• Qian, Y., Brown, J., Huang-Fu, Z., Zhang, T., Wang, H., Wang, S., Dadap, J., Rao, Y., (2022). In situ analysis of the bulk and surface chemical compositions of organic aerosol particles. Communications Chemistry, doi: 10.1038/s42004-022-00674-8
• Qian, Y., Brown, J., Zhang, T., Huang-Fu, Z., Rao, Y., (2022). In Situ Detection of Chemical Compositions at Nanodroplet Surfaces and In-Nanodroplet Phases. Journal of Physical Chemistry A, doi: 10.1021/acs.jpca.2c03346
• Zhang, T., Huang-Fu, Z., Qian, Y., Gao, H., Brown, J., Rao, Y., (2022). Photoinduced Surface Electric Fields and Surface Population Dynamics of GaP(100) Photoelectrodes. Journal of Physical Chemistry C, doi: 10.1021/acs.jpcc.2c01806
• Zhang, T., Huangfu, Z., Qian, Y., Lu, Z., Gao, H., Rao, Y., (2022). Spectral Phase Measurements of Heterodyne Detection in Interfacial Broadband Electronic Spectroscopy. Journal of Physical Chemistry C, doi: 10.1021/acs.jpcc.1c09692
• Zhang, T., Qian, Y., Gao, H., Huang-Fu, Z., Brown, J., Rao, Y., (2022). Surface States for Photoelectrodes of Gallium Phosphide (GaP) with Surface-Specific Electronic Spectra and Phase Measurements. Journal of Physical Chemistry C, doi: 10.1021/acs.jpcc.2c00412
• Qian, Y., Huang-Fu, Z., Zhang, T., Li, X., Harutyunyan, A., Chen, G., Chen, H., Rao, Y., (2022). Temperature-Dependent Recombination of Triplet Biexcitons in Singlet Fission of Hexacene. Journal of Physical Chemistry C, doi: 10.1021/acs.jpcc.1c10691
• Debow, S., Zhang, T., Liu, X., Song, F., Qian, Y., Han, J., Maleski, K., Zander, Z., Creasy, W., Kuhn, D., Gogotsi, Y., Delacy, B., Rao, Y., (2021). Charge Dynamics in TiO₂/MXene Composites. Journal of Physical Chemistry C, doi: 10.1021/acs.jpcc.1c01543
• Deng, G., Wei, Q., Qian, Y., Zhang, T., Leng, X., Rao, Y., (2021). Development of interface-/surface-specific two-dimensional electronic spectroscopy. Review of Scientific Instruments, doi: 10.1063/5.0019564
• Zhang, T., Song, F., Qian, Y., Gao, H., Shaw, J., Rao, Y., (2021). Elemental Engineering of High-Charge-Density Boron in Nickel as Multifunctional Electrocatalysts for Hydrogen Oxidation and Water Splitting. ACS Applied Energy Materials, doi: 10.1021/acsaem.0c03179
• Zhang, T., Debow, S., Song, F., Qian, Y., Creasy, W., DeLacy, B., Rao, Y., (2021). Interface Catalysis of Nickel Molybdenum (NiMo) Alloys on Two-Dimensional (2D) MXene for Enhanced Hydrogen Electrochemistry. Journal of Physical Chemistry Letters, doi: 10.1021/acs.jpclett.1c02676
• Song, F., Zhang, T., Qian, Y., Shaw, J., Chen, S., Chen, G., Sun, Y., Rao, Y., (2021). Multifunctional electrocatalysts of nickel boride nanoparticles for superior hydrogen oxidation and water splitting. Materials Today Energy, doi: 10.1016/j.mtener.2021.100846
• Deng, G., Qian, Y., Li, X., Zhang, T., Jiang, W., Harutyunyan, A., Chen, G., Chen, H., Rao, Y., (2021). Singlet Fission Driven by Anisotropic Vibronic Coupling in Single-Crystalline Pentacene. Journal of Physical Chemistry Letters, doi: 10.1021/acs.jpclett.1c00397
• Qian, Y., Zhang, T., Han, J., Harutyunyan, A., Chen, G., Rao, Y., Chen, H., (2021). Symmetry-Breaking Enhanced Herzberg-Teller Effect with Brominated Polyacenes. Journal of Physical Chemistry A, doi: 10.1021/acs.jpca.1c01293
• Deng, G., Qian, Y., Zhang, T., Han, J., Chen, H., Rao, Y., (2021). Two-dimensional electronic–vibrational sum frequency spectroscopy for interactions of electronic and nuclear motions at interfaces. Proceedings of the National Academy of Sciences of the United States of America, doi: 10.1073/pnas.2100608118
• Han, J., Xie, Q., Luo, J., Deng, G., Qian, Y., Sun, D., Harutyunyan, A., Chen, G., Rao, Y., (2020). Anisotropic Geminate and Non-Geminate Recombination of Triplet Excitons in Singlet Fission of Single Crystalline Hexacene. Journal of Physical Chemistry Letters, doi: 10.1021/acs.jpclett.9b03800
• Li, B., Song, F., Qian, Y., Shaw, J., Rao, Y., (2020). Boron-doped graphene oxide-supported nickel nitride nanoparticles for electrocatalytic oxygen evolution in alkaline electrolytes. ACS Applied Nano Materials, doi: 10.1021/acsanm.0c01963
• Qian, Y., Li, X., Harutyunyan, A., Chen, G., Rao, Y., Chen, H., (2020). Herzberg-Teller Effect on the Vibrationally Resolved Absorption Spectra of Single-Crystalline Pentacene at Finite Temperatures. Journal of Physical Chemistry A, doi: 10.1021/acs.jpca.0c07896
• Qian, Y., Deng, G., Rao, Y., (2020). In Situ Spectroscopic Probing of Polarity and Molecular Configuration at Aerosol Particle Surfaces. Journal of Physical Chemistry Letters, doi: 10.1021/acs.jpclett.0c02013
• Sun, K., Zhang, T., Tan, L., Zhou, D., Qian, Y., Gao, X., Song, F., Bian, H., Lu, Z., Dang, J., Gao, H., Shaw, J., Chen, S., Chen, G., Rao, Y., (2020). Interface Catalysts of Ni/Co₂N for Hydrogen Electrochemistry. ACS Applied Materials and Interfaces, doi: 10.1021/acsami.0c06644
• Deng, G., Qian, Y., Wei, Q., Zhang, T., Rao, Y., (2020). Interface-Specific Two-Dimensional Electronic Sum Frequency Generation Spectroscopy. Journal of Physical Chemistry Letters, doi: 10.1021/acs.jpclett.0c00157
• Sun, D., Deng, G., Xu, B., Xu, E., Li, X., Wu, Y., Qian, Y., Zhong, Y., Nuckolls, C., Harutyunyan, A., Dai, H., Chen, G., Chen, H., Rao, Y., (2019). Anisotropic Singlet Fission in Single Crystalline Hexacene. iScience, doi: 10.1016/j.isci.2019.08.053
• Fang, H., Ma, J., Wilhelm, M., Rao, Y., Kuhn, D., Zander, Z., Delacy, B., Dai, H., (2019). Carboxylic Anchoring Dye p-Ethyl Red Does Not Adsorb Directly onto TiO₂ Particles in Protic Solvents. Journal of Physical Chemistry C, doi: 10.1021/acs.jpcc.8b08513
• Deng, G., Qian, Y., Rao, Y., (2019). Development of ultrafast broadband electronic sum frequency generation for charge dynamics at surfaces and interfaces. Journal of Chemical Physics, doi: 10.1063/1.5063458
• Kuhn, D., Zander, Z., Kulisiewicz, A., Debow, S., Haffey, C., Fang, H., Kong, X., Qian, Y., Walck, S., Govorov, A., Rao, Y., Dai, H., Delacy, B., (2019). Fabrication of anisotropic silver nanoplatelets on the surface of TiO₂ Fibers for enhanced photocatalysis of a chemical warfare agent simulant, methyl paraoxon. Journal of Physical Chemistry C, doi: 10.1021/acs.jpcc.9b04026
• Qian, Y., Deng, G., Lapp, J., Rao, Y., (2019). Interfaces of Gas-Aerosol Particles: Relative Humidity and Salt Concentration Effects. Journal of Physical Chemistry A, doi: 10.1021/acs.jpca.9b03896
• Song, F., Li, W., Yang, J., Han, G., Yan, T., Liu, X., Rao, Y., Liao, P., Cao, Z., Sun, Y., (2019). Interfacial sites between cobalt nitride and cobalt act as bifunctional catalysts for hydrogen electrochemistry. ACS Energy Letters, doi: 10.1021/acsenergylett.9b00738
• Rao, Y., Qian, Y., Deng, G., Kinross, A., Turro, N., Eisenthal, K., (2019). Molecular rotation in 3 dimensions at an air/water interface using femtosecond time resolved sum frequency generation. Journal of Chemical Physics, doi: 10.1063/1.5080228
• Deng, G., Wei, Q., Han, J., Qian, Y., Luo, J., Harutyunyan, A., Chen, G., Bian, H., Chen, H., Rao, Y., (2019). Vibronic fingerprint of singlet fission in hexacene. Journal of Chemical Physics, doi: 10.1063/1.5110263
• Fang, H., Wu, Y., Kuhn, D., Zander, Z., DeLacy, B., Rao, Y., Dai, H., (2018). Electron injection from a carboxylic anchoring dye to TiO₂ nanoparticles in aprotic solvents. Chemical Physics, doi: 10.1016/j.chemphys.2018.02.022
• Yin, H., Jin, L., Qian, Y., Li, X., Wu, Y., Bowen, M., Kaan, D., He, C., Wozniak, D., Xu, B., Lewis, A., Shen, W., Chen, K., Dobereiner, G., Zhao, Y., Wayland, B., Rao, Y., (2018). Excitonic and Confinement Effects of 2D Layered (C₁₀H₂₁NH₃)₂PbBr₄ Single Crystals. ACS Applied Energy Materials, doi: 10.1021/acsaem.7b00265
• Qian, Y., Deng, G., Rao, Y., (2018). In Situ Chemical Analysis of the Gas-Aerosol Particle Interface. Analytical Chemistry, doi: 10.1021/acs.analchem.8b02537
• Monahan, N., Sun, D., Tamura, H., Williams, K., Xu, B., Zhong, Y., Kumar, B., Nuckolls, C., Harutyunyan, A., Chen, G., Dai, H., Beljonne, D., Rao, Y., Zhu, X., (2017). Dynamics of the triplet-pair state reveals the likely coexistence of coherent and incoherent singlet fission in crystalline hexacene. Nature Chemistry, doi: 10.1038/nchem.2665

An asterisk (*) at the end of a publication indicates that it has not been peer-reviewed.

Publications | Other

An asterisk (*) at the end of a publication indicates that it has not been peer-reviewed.